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CCMM Scientific Report 2011

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2011

Scientific Report Activities and Publications Carlos Nieto de Castro Coordinator To promote Molecular Science and Technology by linking microscopic properties of individual molecular species and the bulk and surface macroscopic properties of gases, liquids, crystals, glasses, aggregates and other inorganic, organic and organometallic materials, including nano, bio and energy materials and nanofluids: - Using experiment, molecular theory and simulation - Making interdisciplinary and inter-institutional research - Developing cooperation with industry - Promoting outreach activities - Training people


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Our dominant research scientific area is Chemistry but it aims to promote an effective and definitive

link between the core of chemical knowledge (chemical synthesis, chemical theory and chemical

methods development) and process and product technology, basis of chemical and allied industries.

This core is based on what molecular sciences (including material and biomolecular sciences) can do

to improve the quality of products, the economical and welfare growth.

http://www.fc.ul.pt/en/node/2894

Tel: +351 217 500 918

Fax: +351 217 500 075

E-mail: [email protected]

Host Institution: Faculdade de Ciências - Universidade de Lisboa Financial Management: Fundação da Faculdade de Ciências da Universidade de Lisboa

FCUL, May 2012

Centro de Ciências Moleculares e Materiais Faculdade de Ciências – Universidade de Lisboa

http://www.fc.ul.pt/en/node/2894

mailto:[email protected]


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Centro de Ciências Moleculares e Materiais Centre for Molecular Sciences and Materials CCMM – FCT Unit 536 Annual Report - 2011

Index Page

PART I – UNIT 4

1. Unit Description 4

2. General objectives 4

3. Main Achievements during the year 2011 5

4. Activities a. Integrative/multidisciplinary activities during the year of 2011 b. Outreach activities during the year of 2011 – Science and Society/general

public/ schools, etc. c. Funding (in Euros) d. General Indicators e. Strategic Project Adjustments

6

8 9 9 9

5. Research Groups 10

PART II – GROUP ACTIVITIES 11

1. Physical Chemistry and Thermodynamics 11

2. Solid State Chemistry and Electrochemistry 19

3. Organic and Organometallic Chemistry 27

4. Analytical and Environmental Chemistry (Electroanalytical Chemistry) 31

Annex 1 – Communications to Conferences/Seminars/Workshops 36

Annex 2 – Deliverables 45

Annex 3 – Criteria for internal funding distribution (approved in 17-07-2008) 46


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PART I

1. Unit Description CCMM is a research unit of the Faculty of Sciences of the University of Lisbon, evaluated as Very Good in the period 2003-2007). It has a by-law (http://www.fc.ul.pt/pt/pagina/2961/estatutos-e-regulamentos?refer=1 ) and 4 management bodies: The Coordinator, The Executive Board, The Scientific Council (all PhD’s) and an External Advisory Board. The EAB is constituted by 6 independent counsellors, from academia and industry. For 2011-2012 its principal members are Prof. William Wakeham (chairman, retired from University of Southampton), Prof. Jürgen Heck (University of Hamburg), Professor Manuel Yáñez Montero (Universidad Autonoma de Madrid), Professor Claudio Gutiérrez de la Fe (Instituto de Química Física ROCASOLANO de Madrid), Professor Carlos Romão (Alfama - http://www.alfama.com.pt/ and Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa) and Dr. Petra Spitzer (PTB, Braunschveig). The research is divided in 4 main scientific areas, corresponding to different research groups: Physical Chemistry and Thermodynamics, Solid State Chemistry and Electrochemistry, Organic and Organometallic Chemistry and Analytical and Environmental Chemistry. The research groups have complementary lines of research, with scientific independence but encouraged to interact among them in the joint solution of research problems. CCMM uses the infrastructures of FCUL, namely those attributed to the Department of Chemistry and Biochemistry, but also those existing in the Departments of Physics, Energy and Environment and Geology. The direct funding from FCT is distributed among the different groups, taking into account their productivity, since its foundation. New rules have been approved in 2008, creating a point system, that takes into account all the activities and deliverables of the Centre ((ISI Web of Science publications, books, participation in conferences, projects, contracts with industry, thesis produced, awards, etc.). Teams that receive project money from any source (FCT, Industry, EU, etc.) can utilize the funds awarded for their group(s). Researchers that do not produce more than a given number of ISI papers during the period of evaluation change to collaborators. Their activity will be analysed yearly to guaranty a good performance of all the team. New candidates to researchers must have to have a publication rate greater or equal to the average of the Centre in the preceding 3 years (now in 2 papers per person per year). Financial management is done by the Fundação da Faculdade de Ciências da Universidade de Lisboa.

2. General objectives The Centre for Molecular Sciences and Materials (CCMM) links the microscopic properties of individual molecular species and the bulk and surface macroscopic properties of gases, liquids, crystals, aggregates and other inorganic, organic and organometallic materials, including nanomaterials and nanofluids. The dominant scientific area of research is chemistry but its research aims to promote an effective and definitive link between the core of chemical knowledge (chemical synthesis, chemical theory and chemical methods development) and process and product technology, basis of chemical and allied industries. This core is based on what molecular sciences (including materials sciences and bimolecular sciences) can do to improve the quality of products, the economical and welfare growth. Working in collaboration and using networking with other research centres in Portugal and abroad, CCMM concomitantly with its fundamental research in four scientific areas (Physical Chemistry and

http://www.fc.ul.pt/pt/pagina/2961/estatutos-e-regulamentos?refer=1

http://www.fc.ul.pt/pt/pagina/2961/estatutos-e-regulamentos?refer=1

http://www.alfama.com.pt/


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Thermodynamics, Solid State Chemistry and Electrochemistry, Organic, Organometallic and Bioorganometallic Chemistry and Analytical and Environmental Chemistry) aims at concentrating its research in systems that will have an impact in the actual and near future needs of the society, namely in the areas of Chemistry and Energy, Chemical Biology, Sustainable (Green) Chemistry and Nanosciences and Technology. The knowledge and “know-how” obtained will be made available for and disseminated in industry and society, contributing to the transfer of technology in the following areas: Bio-fuels and Bio-refineries; Bioinorganic Materials; Catalysis; Characterization of Surfaces and Interfaces; Climate Monitoring and Forecasting; Cultural Heritage; Anti-Tumoral and anti-cancer drugs; Measurements, including Sampling and Metrology in Chemistry; Molecular Modelling and Process Innovation; New Clean Processes for Chemical and Allied Industries; New Generation of Fuel and Solar Cells; New Materials and New Engineering Fluids; Sensors and Functional Materials; Storage, Production and Utilization of Energy Vectors. In addition to the FCT multiannual financing, CCMM is involved in several research projects, financed by FCT and by EU, which amounts to about 75 % of the total funding. Therefore, during the period 2011-2012, CCMM will develop its activities in the above areas, fully described in each research groups plan. The richness of our activities will also be enhanced by the outreach activities described for 2011, by the internationalization and by the training results, both at MSc and PhD levels and at 1st cycle (Chemistry and Technological Chemistry) final thesis. This strategy requires strong connection and synergy between CCMM groups, overcoming some natural and installed internal resistances to collaborate in solving problems, but also requires the continuation and enlargement of current collaboration with other institutions in Portugal and abroad. CCMM is open to establish all the associations and joint projects that can contribute to fulfil its aims and it will be open to young researchers and post-docs, becoming a reference institution in Molecular Sciences.

3. Main Achievements during the year 2011

i. New sensors for the thermal conductivity, heat capacity and electrical permittivity of gaseous mixtures based on thin-film technology – Phase II – Temperatures up to 800ºC

ii. Design and construction of thermal conductivity measuring system (DualFC1) for process gas mixtures

iii. New sensors for the measurement of the thermal conductivity of ionic liquids iv. A group application of IoBiofluids to COHiTEC was successful, originating a spin-off company

Nature Dreams (under formation) to produce NatISol - a energetically efficient, low cost and green natural insulation material, for building insulation (see more information in PCT group main achievements)

v. Demonstration of Newtonian behaviour of several ionic liquids vi. Development of an original computational electromagnetics method to predict relative

permittivities of two-phase composite materials and liquid mixtures vii. Development of computational package “Phase Transitions and Coexistence in Nanoclusters

of KCl” viii. Development of spinel based Co oxides and Zn-TiO2 nanocomposite films to be as

photoelectrodes used for the degradation of pollutants and solar cells ix. CEMS Mössbauer spectroscopy of iron single crystals implanted with nitrogen was obtained

for the first time. x. Improvements on the performance of biosensors for polyphenolic compounds

measurement in wines and modification on the electrode base systems with nanoparticles


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xi. Air pollution impact on silver and silver alloy samples placed in the Altar and in the museum of the Porto Cathedral.

xii. Studies on the photographic processes of XIX and early XX centuries, namely the investigation of the support materials and the composition of the sensitive layers were performed

xiii. Electrochemical studies on the evaluation of the corrosion resistance of Wiron88 in bacteriological growth media, at 37 ºC

xiv. Concluded the evaluation of the lanthanide cation binding properties of four homooxacalixarene derivatives

xv. Synthesis, purification and characterization spectra of three new bidentate ureas obtained in the cone conformation

xvi. Synthesis of two new families of octahedral complexes was successfully initiated and the citotoxicity of these new compounds was tested for ovarian A2780, breast MCF-7/MDA-MB-231, prostate PC3 and colon HT29 cancers. Several of these compounds surpass the values of Cisplatin, especially in the resistant cell lines

xvii. Development of computational tools for arson detection with quantified reliability in collaboration with Portuguese Criminal Police

xviii. Assessment of the worldwide comparability of measurement of pesticide residues in foodstuffs

xix. Development of detailed metrological models of measurements supported in internal standard calibrations

xx. Signature with IRMM – JRC a Collaboration Agreement (nº 32499) in the area of long life learning in Metrology of Chemistry (11/10/2011)

Most read papers:

- One of 10 Most Read Papers in 2011 in JCED. C. A. Nieto de Castro et al, “Thermal Properties of Ionic Liquids and IoNanofluids of Imidazolium and Pyrrolidinium Liquids”, J. Chem. Eng. Data, 55 (2), 653-661 (2010). DOI: 10.1021/je900648p

- Most read paper in the 90 days following publication: G. M. Marion; F. J. Millero, M. F. Camoes et al., “pH of seawater”, Marine Chemistry, 126, 89-96 (2011). DOI: 10.1016/j.marchem.2011.04.002

Patent submitted in 2011: - The family of new organometallic Ru(II) complexes possessing sulfonated phosphanes as coligands

was studied against several cancer cell lines and revealed excellent toxicity

4. Activities a. Integrative/multidisciplinary activities during the year of 2011

NIST, Boulder, Co, USA - Thermophys prop of fluids ECTP Conferences - Organiz 18th ECTP 2011 EUROTHERM Committee WILS2012 – WS Ionic Liquids – Seeds for New Engineering Applications, Organiz QUILL – Ionic Liquids Synthesis and Charact., Belfast, UK Univ Zaragoza, Spain – Thermophys Prop of Terpenic Mixs and Ionic Liquids Univ Rovira I Virgili, Tarragona, Spain, National Chem Lab, Pune, Indian Inst Tech Madras, India – New absorption refrigerants


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EUVINET - European Viscosity Network – 13 European Univ.: Imperial College, UK; Univ. Southampton, UK; Aristotle Univ, Greece; Univ. Santiago de Compostela, Spain; IST, Portugal; Univ. Aberta, Portugal; Univ. de Lisboa, Portugal; Univ. Bremen, Germany; Friedrich-Alexander-Univ. Erlangen-Nürnberg, Germany; Constantine the Philosopher Univ., Slovakia; Univ. Blaise Pascal Clermont-Ferrand, France; Suleiman Demirel Univ., Turkey Univ Texas, El Paso, USA, Univ Blaise Pascal, France, Univ Bergen, Norway and Annamalai Univ, India – Solution Chem Inst Chem S Carlos, Univ. S Paulo Brazil - Molecular Simulation A Wattiaux, Inst de Chim de la Matiére Condensée, Bordeaux, France - Mossbauer spect. A Tavares Inst Nat Recherche Scient, Centre Énergie, Matériaux et Télécomm Varennes, Canada – Fuel Cells R Pereiro, B. Fernandez, Dep Phys and Anal Chem, Univ Oviedo, Spain - Nanocomposite films M Hamdani, Fac Sciences, Univ Ibno Zohr, Agadir, Marrocos - Oxide electrodes Judit Telegdi, Inst Chem, Chem Res Center, Hungarian Acad of Sciences, Dep Surface Modification and Nanostructures - Green corrosion inhibitors K Kirchner Vienna, Univ Technology, Austria - New functional materials M S Corcy, Musée des Arts et Métiers, Conservatoire des Arts et Métiers, Paris, France - Scientific photography I Ferrer, J. Ares Fernández, Univ Autonoma, Madrid, Spain - Inorg nanostructures F Arnaud-Neu and V Hubscher-Bruder, Lab de Chim-Physique, Dep Sciences Analytiques, Univ Louis Pasteur, Strasbourg, France. P J. Cragg, School of Pharmacy and Biomolecular Sciences, Univ Brighton, England M Bochenska, Dep Chem Technology, Gdansk Univ Tech, Poland E Goovaerts, Phys Dep, Univ Antwerp - UIA, Antwerp, Belgium J Heck, Inst Anorg Angewandte Chem, Univ Hamburg, Germany - New materials for Non Linear Optics V Moreno, Dep Quím Inorg, Univ Barcelona, Spain - Metallodrug Develp - Bio-organometallics P. Zinck, A. Mortreux, M. Visseaux – Univ Sci et Techn, Lille, France - Catalysis T Kiss, T Jakusch, Éva A. Enyedy, Dep Inorg Anal Chem, Univ Szeged, Hungary - Metallodrug Development D Gambino, Dep Estrella Campos, Fac de Quím, Univ La República, Montevideo, Uruguay - Metallodrug Development - Bioinorg and Organomet Chem Titular Member and Vice-President - Div Anal Chem; Delegate to the IUPAC Committee on Chem Education Member of the IUPAC WG on the Global Experiment to the IYC 2011 IUPAC Subcommittee pH - Coordinator TrainMiC Member of Manag Board and Ed Board EuroMaster Meas Sci in Chem National Coord, Member of the IAB GEOTRACES - Inter study global marine biogeochemical cycles trace elements and their isotopes - Nat Delegate IAPWS- www.iapws.com - Task Group pH of Seawater, Subcomm on Seawater Member of the Int Panel Assessment degrees (Under and Postgraduate) in Chem Spanish Universities. EURACHEM - Member Working Group “Uncertainties” National Team Leader TrainMiC/EU/Certified Trainer Member of the Div of Organomet Chem, EUCHEMS

http://www.iapws.com/


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b. Outreach activities during the year of 2011 – Science and Society/general public/ schools, etc.

i. Breakfast for Woman Chemists – 18/1. Launching IYC 2011, world gathering "Women Sharing a Chemical Moment in Time". Organization – FC, CO. TV programme COM CIÊNCIA – RTP2

ii. Há Química na Mina – Opening of IYC: “Medo da Química? Porquê?”, Presentation of Global Experience – Water, a chemical solution and Contest “Módulo de Química 2011 – Centro do Ciência Viva da Mina do Lousal - 27/1. CANC, MJVL, MHM, MRN, MFC, MR

iii. Q Day - Set of lectures in Secondary and Basic schools - 9 done by CCMM members (6/4) iv. Edition of an original T-shirt - The 100 years of FCUL and IYC – Design: MJVL v. Notas Químicas - Set of 4 music concerts in tribute to Alexander Borodin (1833-1887) - the musician

and the chemist. In Laboratório Chimico, Science Museum, 1,2,7,8/7/2011 - organized by MJVL and Filipe Pinto-Ribeiro, with several CCMM members – FMC, MRN, CANC.

vi. Química instrumental Júnior - “Orquestra Gourmet”, IYC – Students of the Basic 2nd cycle (Colégio de Santa Doroteia) and MSc students of Technological Chemistry. 26/5. MJVL and Artur Fernandes (CSD) – Action to teach the young students to value the chemical processes and the chemical reactions involved in kitchen utensils used daily

vii. Chemistry and Art - Basic and Secondary Schools Contest - IYC - organized by MJVL (July) viii. Ciência Viva do Lousal (Coordination of Chemistry part “Mina da Ciência”) – MR, MHM

ix. Chemistry of photography in 19th century, with Instituto Geográfico Português, Conservatoire National des Arts et Métiers, Paris, 26/11 - FMC

x. Futurália 2011, 16-19/3 – MFC and MHM xi. The Periodic Table of Elements – artist creation in the patio of C8, one element/tile (90 m2) - FCUL,

inaugurated 19/4 – The Centenary of FCUL. FJVS. xii. Junior Chemistry Olympiad (Organization) 2/4/2011 - MR (Coordinator), MHM, MDC, MEJ, MJVL,

FJVS, MML xiii. FCUL Open Days (May) - Laboratory visits - Several members xiv. Ciência QB - First DQB-FCUL Meeting of PhD students (Organization) – MDC, APR, SV xv. A química no dia-a-dia – 23/9 - Centro de Ciência Viva de Sintra; ib. 30/11 - Escola secundária de

Santa Maria, Sintra - MML xvi. Interview to RTP2 programme Sociedade Civil – RTP2 - CANC – 7/11 – “What chemists (chemicals)

surround us “, Laboratório Chimico – Science Museum of UL. xvii. The Discovery of C60 and other Fullerenes. Art, Geometry and Chemistry, FF, Escola Secundária

Rainha D. Leonor, Lisboa, October xviii. FFMF, MEJ, MR. Training courses for Secondary School Teachers, Experimental Work for Basic and

Secondary Teaching (Block III) - 4/1 to 15/3; ib. (Block II) - MEJ, MIP, MR, IF.; ib. IF – Metals and Metallic alloys, 14-19/7 (Accredited Courses CCPFC/ACC-57816/09, CCPFC/ACC-57644/09 and CCPFC/ACC -66936/11)

xix. Collaboration, since 10/11, with "Casa das Ciências", in the evaluation of scientific and educational materials for on line publication (project/portal supported by Calouste Gulbenkian) - FFMF. MFC member of Scientific Council

xx. Global Experience – Water, a chemical solution. IUPAC Working group and National Coordinator SPQ, MFC Caption: CANC – Carlos Nieto de Castro; MJVL – Maria José Lourenço; MFC - Filomena Camões; CO – Cristina Oliveira; FJVS – Fernando Santos; MHM - Maria Helena Mendonça; MRN - Manuel Rosa Nunes; MR – Manuela Rocha; FMC - Fernanda Madalena Costa; MDC - Maria de Deus Carvalho; MEJ – Estrela Jorge; MML - Manuel Matos Lopes; APR - Ana Paula Ribeiro; SV - Salomé Vieira; FF - Fernando Fernandes; FFMF – Filomena Freitas; MIP – Maria Isabel Pereira; IF - Inês Fonseca


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c. Funding (in Euros)

2008 2009 2010 2011

Units FCT 81.000,00 127.875,00 127.875,00 127.865,00(a)

Projects FCT 107.429,00 60.031,00 269.324,00 204.960,80

Other Projects (National)

0,00 0,00 2.000,00 1.000,00

Other Projects (International)

3.000,00 30.000,00 52.862,00 92.030,00

National Industry 0,00 5.000,00 0,00 0,00

International Industry(b)

0,00 0,00 0,00 0,00

Total 191.429,00 222.906,00 452.061,00 425.855,80

1. In 2011 CCMM was only financed with 47272,40 of the 127865 contracted. This will affect definitely the outcome in

2012. 2. The financing of European projects, where the main contractors are SME’s, is displayed in heading Other

(International)

d. General Indicators

2007 2008 2009 2010 2011 Total

No. of Researchers Hired (Ciência Programme)

0 1 3 0 0 4

No. of Researchers integrated with PhD

25 31 30 30 30 -

Training Masters (Master thesis completed)

21 19 8 13 7 68

Training PhDs (PhD thesis completed)

3 2 2 2 2 11

More indicators are presented in Annexes 2 and 3.

e. Strategic Project Adjustments

1. In 2011 CCMM was only financed with 47272,40 of the 127865 contracted. This will affect definitely

the outcome in 2012 2. Physical Chemistry and Thermodynamics

2.1. There is a new project in PCT area, resulting from the NARILAR project initiated in 2011. The project is named: Ionic Liquids and Natural Refrigerants for Absorption Refrigeration. The tasks to be filled By CCMM are:

Task 1 - Selection of the most adequate Ionic Liquids/co-solvents for use as working fluid together with a natural refrigerant (ammonia, water, carbon dioxide…) taking into account several criteria according to their relevant properties of the absorption processes


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Task 2 - Selection of thermophysical properties that is necessary measure experimentally, such as pure fluids as mixtures of refrigerant and absorbent. Systematic experimental determination of thermophysical properties - Coordinator Task 3 - Develop a based upon group contribution prediction method model for thermodynamic and transport properties of ionic liquids and ionic liquids/co-solvents mixtures with natural refrigerants Task 4 - Development of a thermophysical property database, compatible with existing ones at EU and NIST (USA), but especially dedicated to the network requirements, using modern techniques of data storage, data mining and on-line searches – Coordinator Task 6 - Study of material compatibility with metals and polymers normally used in absorption refrigeration equipment (corrosion, lubrication, seals, valves...), Eco toxicity and economic feasibility to support the proposal of the new working fluids – Coordinator From these tasks (48 months), only tasks 1 and part of 2 cover 2012.

5. Research Groups RG-LVT-536-2368 Physical Chemistry and Thermodynamics (Leader: Carlos Alberto Nieto de Castro) RG-LVT-536-2495 Solid State Chemistry and Electrochemistry (Leader: Maria Isabel da Silva Pereira) RG-LVT-536-2497 Organic and Organometallic Chemistry (Leader: Maria Helena Anselmo Viegas Garcia) RG-LVT-536-2500 Analytical and Environmental Chemistry (Electroanalytical Chemistry) (Leader: Maria Filomena Gomes Ferreira Crujo Camões)


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PART II – GROUP ACTIVITIES 1) Physical Chemistry and Thermodynamics

Principal Investigator: Carlos Alberto Nieto de Castro Main Scientific Domain: Química Group Host Institution: Faculdade de Ciências - Universidade de Lisboa Funding, source, dates

i. Pluriannual Funding to CCMM from FCT in 2011 – 11628 € (40% of funding) iii. Pro-Hy-Bio-Sens, European Contract 222021, October 2008 - March 2011 – 172 640 € - year 2011 (36030 €) iv. Project EQU-FTT-104614-2008. “Ionanofluids as new heat transfer fluids. Structure, properties and applications” (C. A Nieto de Castro, coordinator) – 128 000 € - initiated in January, 1st 2010 v. Project PTDC/QUI-QUI/101187/2008. “Ruthenium complexes for anti-tumour application” (Ana Isabel Tomáz Dinis, Coordinator, CCMM, 120546 €) – participation of Carlos Nieto de Castro – 10 000 € vi. Gas-Pro-Bio Waste, European Contract 261911, January 2011 – December 2012 – 150 240 € vi. Project NARILAR, Contract PIRSES-GA-2010-269321, April 2011 – March 2015 – 136 500 € Team Members (Permanent) Anely Nikolaeva Gurova Ângela Filomena Simões dos Santos Carlos Alberto Nieto de Castro Fernando José Vieira dos Santos Fernando Manuel Sebastião Silva Fernandes Filomena de Fátima Martins Freitas Joao Carlos Marques Ribeiro Reis Manuel Luis de Sousa Matos Lopes Maria Isabel Macedo Santos Leal Lampreia Maria José Vitoriano Lourenço Pedro Celestino dos Reis Rodrigues S M Sohel Murshed Umesh Vinaica Mardolcar Valentim Maria Brunheta Nunes Team Members (Collaborators) Ana Filipa Russo de Albuquerque Cristino Ana Paula da Costa Ribeiro Belarmino Alexandre Salvado Barata Carla Sofia Gonçalves Pereira Queirós Elisa Langa Morales Fernanda Cristina do Carmo Almeida Ré João Manuel de Almeida Serra João Manuel Pedro Moisão França João Nuno Parracho Fazenda dos Reis


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Pedro José Vaz Nunes Alves Ricardo Manuel Pires Mendes Salomé Inês Cardoso Gomes Vieira Sofia Gomes da Silva Mendo Objectives & Achievements Objectives The main research interests of this group lie in the areas of Chemical Physics of Fluids and Materials Thermophysics, Solution Chemistry and Molecular Simulation. They include the development of accurate instrumentation and sensors for the measurement of transport and other properties of fluids (thermal conductivity, mass diffusion, viscosity, density, heat capacity, electrical permittivity, solubility, speed of sound, VLE, refractive index, etc.) and solids (heat capacity, heats of transition, thermal diffusivity) from cryogenic to high temperatures, from low to high pressures, at the highest metrological level. The values of properties near critical end-points of pure fluids and mixtures, including their theoretical formulations are also a pending interest. Molecular theories and computer simulation (Monte Carlo, Equilibrium and Non-equilibrium molecular dynamics) are used to understand the property values and macroscopic processes, like dielectric and transport properties, phase diagrams, nucleation and adsorption in solid surfaces, reactivity and electro-polymerization. Scientific metrology and the establishment of standard reference values for the thermal conductivity and viscosity of liquids/molten materials/ionic liquids since 1981 (IUPAC) are continuing interests. Property correlation, prediction and estimation are used as common means of making experimental data and data needed for industrial applications useful for third parties, in science and industry. Natural and synthetic products, environmental chemistry, heat transfer fluids and equipment, thin films, biological systems. Recent interests arose from the application of the previous knowledge to the measurement of properties and structure of nanomaterials and ionic liquids and their complex mixtures (IoNanofluids) and their applications as new heat transfer fluids and to the applications of artificial neuronal networks (ANN’s) to establish semi-empiric and quantum intermolecular potential surfaces and to understand and predict chemical reactivity. Main Achievements

i. New sensors for the thermal conductivity and heat capacity of gaseous mixtures based on thin-film technology – Phase II – Temperatures up to 800ºC

ii. Design and construction of thermal conductivity measuring system (DualFC1) for process gas mixtures

iii. New sensors for the measurement of the thermal conductivity of ionic liquids iv. Development of IoBiofluids for new pigment, coatings and insulators, to be applied in solar

thermal energy panels and construction industry: This project had in 2011 a great achievement, as a group application of IoBiofluids to COHiTEC was successful, originating a spin-off company under formation – Nature Dreams (http://www.youtube.com/watch?v=SzaFyUIIjH4&feature=player_embedded ) to produce NatISol - an energetically efficient, low cost and green natural insulation material, for building insulation, based on biomass and ionic liquids, estimated to have an heat loss 2x lower than currently building insulation materials, cheaper, capable of storing the same energy in less & thinner layers,

http://www.youtube.com/watch?v=SzaFyUIIjH4&feature=player_embedded


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having a Positive Carbon Zero footprint, and produced without dangerous chemicals. All this work was inspired in the research developed during 2010 and 2011. IOBIOFLUIDS Final Presentation http://infocienciasdigital.fc.ul.pt/noticia.aspx?id=662&editoria=2 . The next phase will be the Applications for funding for the proof of concept of the new technology (Act to Prove), elaboration of a business plan investment-ready (Act to Enhance and negotiation with potential investors or licensees (Act to Add Value). This will be done in 2012. More details can be found on the information site of FCUL (http://infocienciasdigital.fc.ul.pt/noticia.aspx?id=662&editoria=2 )

v. The thermal conductivity and viscosity of IoNanofluids of [C4mim][Tf2N] and [C2mim][EtSO4] and carbon nanotubes was measured as a function of temperature for 0.5, 1 and 3% w/w of nanomaterial

vi. The thermal conductivity and thermal diffusivity of ethylene glycol with 1 to 5% volumetric concentration of TiO2 and Al2O3 nanoparticles was measured using a transient double hot-wire technique

vii. Study the capacity of ionanofluids to be used as heat transfer fluids, analysing their properties and the economic impact of its use (contn’d)

viii. Measurements of the density, viscosity, heat capacity, speed of sound and refractive index of [C4mim][FAP] and [C6mim][NTf2] at 1 bar, 283 to 373 K

ix. Discussion of the molecular theories of heat transfer and storage in Ionanofluids, namely the contribution of the Brownian motion to thermal conductivity

x. New measurements on the rheology of ionic liquids, demonstrating their Newtonian behaviour, between 260 and 400 K

xi. Study of the high temperature vapour-liquid equilibrium of water-ethanol mixtures between 363 and 424 K. SAFT-VR theory was used to model the phase equilibria for this system

xii. Study of the boiling and convective heat transfer with nanofluids. A prototype was designed xiii. A feasibility study for the application of NaNO3+KNO3 molten mixtures as heat transfer agents

for solar thermal plants was done xiv. Thermal diffusivity measurements were made of composites of W-40% microdiamond from 400

to 700 K and of several consolidated samples between 1073 and samples 1423 K. xv. A large amount of new experimental data was collected for the relative permittivity of dilute

solutions of four different alkoxyethanols in cyclohexane at 298 K. (stay of Dr. Teresa P. Iglesias, Titular Professor at the University of Vigo, Spain)

xvi. Development of an original computational electromagnetics method aiming to predict relative permittivities of two-phase composite materials and its extension to liquid mixtures (stay of Dr. Teresa P. Iglesias, Titular Professor at the University of Vigo, Spain)

xvii. Calculations were made leading to the interpretation of excess partial molar adiabatic compressions data, obtained for the system water + 1-propoxy(propan)-2-ol.

xviii. Theoretical studies were initiated aiming to develop a thermodynamic formalism for the surface tension of ideal and real liquid mixtures.

xix. Experimental determination of density and ultrasound speed in pure 1-alkyl-3-methylimidazoliumbis(trifluormethylsulfonyl)imide ([Cnmim][NTf2], n = 2,3,4,6,8,10,12) ionic liquids, for temperatures ranging from 283 to 308 K, were made. Calculation aiming to calculate

xx. Ionic Systems: simulation, by molecular dynamics and free energy calculations, of phase diagrams, and nucleation processes, in bulk systems and nanoclusters: KCl, NaCl, NaI, LiCl. Development of theoretical models to correlate and interpret the simulation results, and to predict new properties.

xxi. Adsorption and self-assembly of organic molecules (solvated by water and ethanol) on gold electrodes: development of force fields, by DFT, for the interactions water-Au and ethanol-Au.

http://infocienciasdigital.fc.ul.pt/noticia.aspx?id=662&editoria=2

http://infocienciasdigital.fc.ul.pt/noticia.aspx?id=662&editoria=2


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Their application in Monte Carlo simulations of adsorption and self-assembly processes: water, ethanol, phenol and alkylthiols.

xxii. Neural Networks and Genetic Algorithms: mapping and fitting of potential energy surfaces (PES); prediction of chemical reactivity; automatic classification of chemical and biochemical reactions.

xxiii. Software: development of computational packages for ionic systems, adsorption and self-assembly, and Monte Carlo methods.

xxiv. Models for modified clays and phase transitions in liquid crystals. Group Productivity Publications in peer review Journals 1. A. P. C. Ribeiro, C. A. Nieto de Castro, “Dielectric Properties of Refrigerants: Facts and Trends”. Int.

J. Refrigeration, 34, 393-401 (2011). 12/11/2010. DOI: 10.1016/j.ijrefrig.2010.11.007 (IF:1.439; NC:1).

2. S M Sohel Murshed, C A Nieto de Castro, “Spreading characteristics of nanofluid droplet impacting onto a solid surface”, J. Nanoscience and Nanotechnology, 11, 1-7 (2011). DOI:10.1166/jnn.2011.3745 (IF:1.352; NC:0).

3. Isabel M. S. Lampreia, Carlos A. Nieto de Castro, “A new and reliable calibration method for vibrating tube densimeters in wide ranges of temperature and pressure”, J. Chem. Thermodynamics, 43 (2011) 537–545. DOI:10.1016/j.jct.2010.11.002 (IF:2.794; NC:0)

4. E. Langa, A. Palavra, C. A. Nieto de Castro, Ana Mainar, "P,ρ,T Measurements of Limonene + α-Pinene Mixtures", J. Chem. Eng. Data (2011), 56, 1709–1713. DOI 10.1021/je1009619. (IF:2.089; NC:1)

5. S.M. Sohel Murshed, C.A. Nieto de Castro, M.J.V. Lourenço, M.L.M. Lopes and F.J.V. Santos, “A review of boiling and convective heat transfer with nanofluids”, Renewable and Sustainable Energy Reviews, 15, 2342–2354 (2011). DOI 10.1016/j.rser.2011.02.016 (IF:4.595; NC:1)

6. S. M. S. Murshed, C. A. Nieto de Castro, M. J. V. Lourenço, M. L. M. Lopes and F.J.V. Santos, “Boiling and Convective Heat Transfer Characteristics of Nanofluids”, Applied Mechanics and Materials, Vols.110-116, 393-399 (2012), in press

7. P. Goodrich, C. Hardacre, C.Paun, A. Ribeiro, S. Kennedy, M.J.V. Lourenço, H. Maynar, C. A. Nieto de Castro, M.Besnea, V.I. Pârvulescuc, “Confinement effects for Asymmetric carbon-carbon bond forming reactions catalysed by Metal (II) complexes immobilized using Supported Ionic Liquid thin films”, Adv. Synth. Catal., 353, 995–1004 (2011). DOI: 10.1002/adsc.201000953. (IF:5,250; NC:0)

8. E. Langa, A. Palavra, C. A. Nieto de Castro, Ana Mainar, “P, ró, T Measurements of the limonene + alpha-pinene mixtures.”, J. Chem. Thermodyn. Accepted 8/12/2011. Published on-line accepted manuscript 16/12/2011. DOI: 10.1016/j.jct.2011.12.013. (IF:2.794; NC:0)

9. S.M.S. Murshed, C.A. Nieto de Castro, M.J.V. Lourenço, J.M. França, A.P.C. Ribeiro, S.I.C. Vieira, and C.S. Queirós, "Ionanofluids as novel fluids for advanced heat transfer applications", World Academy of Science, Engineering and Technology, 76 (2011) 795-798.

10. V. Livramento, D. Nunes, J.B. Correia, P.A. Carvalho, U. Mardolcar, R. Mateus, K. Hanada, N. Shohoji, H. Fernandes, C. Silva, E. Alves, “Tungsten-microdiamond composites for plasma facing components”, Journal of Nuclear Materials 416 (2011) 45–48. (IF:1,279; NC:0)

11. S. M. Sohel Murshed and C. A. Nieto de Castro, “Contribution of Brownian Motion in Thermal Conductivity of Nanofluids”, Proc World Congress on Engineering, pp. 1905-1909, July 6-8, 2011, London, U.K.


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12. S. M. Sohel Murshed, C. A. Nieto de Castro, M.J.V. Lourenço, M.L.M. Lopes and F.J.V. Santos, “Experimental investigation of thermal conductivity and thermal diffusivity of ethylene glycol-based nanofluids”, Proceedings of the International Conference on Mechanical Engineering, 18-20 December 2011, Dhaka, Bangladesh (ICME11-TH-034).

13. Ângela F .S. Santos, Isabel M. S. Lampreia, “How reliable are extrapolations to infinite dilution of partial molar properties using Redlich–Kister fittings?”, Thermochim. Acta, Thermochimica Acta, 512, 268-272 (2011). DOI 10.1016/j.tca.2010.11.010 (IF:1908; NC:2)

14. João Carlos R. Reis, T. P. Iglesias, “Kirkwood correlation factors in liquid mixtures from an extended Onsager-Kirkwood-Fröhlich equation”, Phys. Chem. Chem. Phys., 13, 10670-10680 (2011). DOI: 10.1039/C1CP20142E (IF:3.454; NC:0)

15. Isabel M. S. Lampreia, Ângela F. S. Santos, Maria-Luísa C. J. Moita, Andreia O. Figueiras, João Carlos R. Reis, “Ultrasound speeds and molar isentropic compressions of aqueous 1-propoxypropan-2-ol mixtures from T = (283.15 to 303.15) K. Influence of solute structure”, J. Chem. Thermodyn., available online 21 September 2011. J. Chem. Thermodyn. 45 (2012) 75–82. DOI:10.1016/j.jct.2011.09.008. (IF:2.794; NC:0)

16. F. Pereira; Diogo A. R. S. Latino; J. Aires-de-Sousa, “Estimation of Mayr Electrophilicity with a Quantitative Structure-Property Relationship Approach Using Empirical and DFT Descriptors”, J. Org. Chem. 76 (2011) 9312-9319 (I. Factor: 4.002)

17. Rui Fartaria; N. Javid; R.A. Pethrick; J.J. Liggat; J. Sefcik ; Martin B. Sweatman, “Structure of laponite-styrene precursor dispersions for production of advanced polymer-clay nanocomposites”, Soft Matter, 7, Issue 19 (2011) 9157-9166 (I. Factor: 4.457)

18. Pedro C.R. Rodrigues; Fernando M.S. Silva Fernandes, “Induction of crystal growth in alkali-halide aggregates by means of internal seeding”, submitted to the European Physical Journal D, 2011 (I. Factor: 1.513)

Other international publications

19. A. P. C. Ribeiro, S. I. C. Vieira, J. M. P. França, C. S. Queirós, E. Langa, M. J. V. Lourenço, S. M. S. Murshed, C. A. Nieto de Castro, “Thermal Properties of Ionic Liquids and Ionanofluids”,Chapter 2 in Ionic Liquids: Theory, Properties, New Approaches, Edited by Prof. Alexander Kokorin, (2011), ISBN 978-953-307-349-1, pp-36-60.

20. S. M. S. Murshed, C. A. Nieto de Castro, “Forced Convective Heat Transfer of Nanofluids in Minichannels”, Chapter 18 in Two Phase Flow, Phase Change and Numerical Modelling, Ed. Amimul Ahsan, INTECH, 419-434 (2011), ISBN 978-953-307-584-6.

21. Fernando M.S. Silva Fernandes, “The Interpretation of Quantum Mechanics Revisited” in Quantal Aspects of Chemistry and Physics, Eds. J. Redinha, J. da Providência, A. Varandas (Coimbra University Press), 2011, 45-77.

22. Diogo A. R. S. Latino and J. Aires-de-Sousa, “Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations”, in Chemoinformatics and Computational Chemical Biology, Methods in Molecular Biology, vol. 672, Ed. Jürgen Bajorath, Humana Press (Springer), 2011, 325-340

23. S. M. S. Murshed, C. A. Nieto de Castro, “Nanofluids as Advanced Coolants”, Chapter 14 in Green Solvents I: Properties and Applications in Chemistry, A. Mohammad, Inamuddin, (eds.) 2012, DOI 10.1007/978-94-007-1712-1_14, Springer, in press

24. C. A. Nieto de Castro, S. M. Sohel Murshed, M. J. V. Lourenço, F. J. V. Santos, M. L. Matos Lopes, J. M. P. França, “Ionanofluids – new heat transfer fluids for green process development”, Chapter 8 in


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Green Solvents I: Properties and Applications in Chemistry, A. Mohammad, Inamuddin, (eds.) 2012, DOI 10.1007/978-94-007-1712-1_8, Springer, in press National Publications

25. Fernando M.S. Silva Fernandes, “Perspectives of Computational Chemistry”, Química, Bol. Soc. Port. Química, 123 (2011) 47-53. (on line: www.spq.pt/publicacoes)

26. Pedro C.R. Rodrigues; Fernando M.S. Silva Fernandes, “Phase Transitions and Coexistence in

Nanoclusters of KCl”. Software package (on line: www.elixir.dqb.fc.ul.pt/clusters_IYC2011/index.htm)

Master and Ph.D. thesis completed - Cátia Sofia Fernandes Serra, “Estudo de Silanos nas Linhas de Pintura da Caetano Coatings”, Tese de Mestrado em Química Tecnológica, FCUL, Dezembro 2011. Orientadores: Maria José Lourenço e Pedro Alves (Caetano Coatings) - Raulise Câtea de Carvalho Bragança Neto, “Estudo das Metodologias de Colheita e Conservação de Amostras para Análise de Compostos Orgânicos em Águas de Consumo Humano”, Tese de Mestrado em Química Tecnológica, FCUL, Novembro 2011. Orientadores: Fernando Santos e Vitor Cardoso (EPAL, SA) Patents 4 patents in discussion with our Office for Technology Transfer: - Use of ionanofluids (nanomaterials in ionic liquids) for the production of new pigments for thermal efficiency enhancement in solar energy thermal converters. (Carlos Nieto de Castro, Maria José Lourenço, Salomé Inês Vieira, Jorge Maia Alves, 2009). - New heat transfer fluids based on nanofluids and ionanofluids (Carlos Nieto de Castro, Sohel Murshed, Maria José Lourenço), 2008. - Metallic thin-film ceramic sensors for the simultaneous measurement of temperature, thermal conductivity, heat capacity and electrical permittivity of gases and liquids. (Maria José Lourenço, João Manuel Serra, Fernando Santos, Carlos Nieto de Castro e Manuel Rosa Nunes, 2011). - NatISol, a energetically efficient, low cost and green natural insulation material, for building insulation. ((Carlos Nieto de Castro, Maria José Lourenço, Salomé Inês Vieira e Carla Queirós, 2011) Prototypes In collaboration with CESUL, FCUL. - New instrument for the measurement of the thermal conductivity of gaseous mixtures under “in situ” harsh conditions up to 200ºC and 20 (Deliverable of PRO-Bio-Hy Sens). - New heat capacity sensor for gaseous mixtures under “in situ” harsh conditions up to 200ºC and 20 MPa (Deliverable of PRO-Bio-Hy Sens). - New thermal conductivity sensor for gaseous mixtures under “in situ” harsh conditions, for very high temperatures – Phase I – up to 400ºC and 5 MPa (Deliverable of GAS-PRO-BIO-Waste). - New heat capacity sensor for gaseous mixtures under “in situ” harsh conditions, for very high temperatures – Phase I – up to 400ºC and 5 MPa (Deliverable of GAS-PRO-BIO-Waste).

http://www.spq.pt/publicacoes

http://www.elixir.dqb.fc.ul.pt/clusters_IYC2011/index.htm


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- New Capacitance Sensor (Electrical Permittivity) sensor for gaseous mixtures under “in situ” harsh conditions, for very high temperatures – Phase I – up to 400ºC and 5 MPa (Deliverable of GAS-PRO-BIO-Waste). - New instrument to measure the thermal conductivity of ionic liquids bases on the transient-hot sensor. It includes specially designed sensors and measuring cells. Organization of conferences Workshop on Ionic Liquids – Seeds for New Engineering Applications, 21-22 November 2011, FCUL, Lisbon, Portugal. Carlos Nieto de Castro (Chairman), S. M. Sohel Murshed, Maria José Lourenço e Fernando Santos (members of Organizing Committee). !8th European Thermophysical Properties Conference, Thessaloniki, Greece, August 8 – Sept 1, 2011. Carlos Nieto de Castro (Member of the International Organizing Committee). Industry contract research - Contract with General Cable CELCAT (http://www.generalcable.pt/default.aspx) for the study of new PVC compounds for electrical cables (2003) – on going - FP7 SME programme – Pro-Bio-Hy-Sens project. Involves 5 SME’s (Rubotherm GmbH, DE, Costech Int. S.p.A., IT, Avantes BV, NL, Gasera Ltd, FI, D-Flow Technology AB, SW, and three universities, Ruhr-University Bochum, DE, Faculty of Sciences, UL and Institute for non-classical Chemistry University Leipzig, DE. The research performed at FCUL/CCMM is directly supported by Costech International S.p.A. Tinished 31-Mar-2011. - FP7 SME programme – Gas-Pro-Bio Waste Project. Involves 6 SME’s (Avantes BV, NL, Rubotherm GmbH, DE, Costech Int. S.p.A., IT, Gasera Ltd, FI, Inoson, DE, Conversion and Resource Evaluation Limited, UK) and three universities, Ruhr-University Bochum, DE, Faculty of Sciences, UL and Universiteit, Utrecht, NL. Submitted and approved. started 1-Jan-2011. The research performed at FCUL/CCMM is directly supported by Costech International S.p.A.

Reports - Maria João Figueiredo, Salomé Vieira, Maria José V. Lourenço, João M. Serra, Carlos A. Nieto de

Castro, European Project ProBio-HySens – 222021, Development, design and construction of new sensors for thermal conductivity and isobaric heat capacity measuring, Interim report (July 2010) for Deliverable 5.2.

- Final Report of Project PTDC/QUI/66826/2006, (Carlos Nieto de Castro, Fernando Santos, Maria José Lourenço, Manuel Matos Lopes) – Approved. (Evaluation Comments: "The scientific objectives have been fully achieved. The results show high scientific quality, particularly in terms of publications in international journals (refereed). The project contributed to the training of young researchers and to the international projection of the team involved. The work programme was completed, being duly explained the deviations. The results were published in a series of publications around the originally scheduled and in conferences in latitudes/longitudes well spread").

- Carla Queirós, Maria José Lourenço, João Almeida Serra, Fernando Santos, Carlos Nieto de Castro, European Project GasPro-Bio-Waste – 261911, New electro ceramic sensors for impedance spectroscopy, isobaric heat capacity and heat conductivity, Deliverable D6 (December 2011)


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Internationalization i. Collaborative Publications (all with Papers published or submitted or under preparation) a) QUILL (Christopher Hardacre, Peter Goodrich) in the area of ionic liquids and nanomaterials b) ITQB-UNL (Luís Rebelo, José Esperança), CQFM-IST-UTL/FFUL (Carlos Afonso) and CQE-IST-UTL (João Fareleira) in the synthesis, characterization and structure of ionic liquids c) University of Zaragoza, Spain (GATHERS) (José Urieta and Ana Mainar) and with CQE-IST-UTL ( António Palavra) in heat capacity density, speed of sound and refractive indices of terpenic fluids and ionic liquids. Use of PC-SAFT theories (Eduardo Filipe). d) University of Tarragona, Spain (CREVER) (Alberto Coronas) in natural refrigerants based on ionic liquid systems for absorption refrigeration. e) Michael I. Davis, University of Texas at El Paso, USA, Gérard Douhéret, Université Blaise Pascal, France and T. P. Iglesias, Universitad de Vigo, Spain in solution chemistry. f) Research Unit of Chemical Biophysics, Centre of Pharmaceutical Sciences (Faculty of Pharmacy, Univ.Lisboa) in molecular simulation. ii. Graduate training networks - Master in “Ingenieria Termodinâmica de Fluidos, Universitat Rovira i Virgili, short course on “Ionic Liquids in Refrigeration - Trivial or Challenging?”, C. A. Nieto de Castro, July, 2011, University Roviri I Virgili, Tarragona, Spain. - Post- Doctoral Course in Ingeniería energética, climatización y refrigeración, International Seminar on Energy Engineering, Air-Conditioning and Refrigeration, short course on “Ionic Liquids in Refrigeration - Trivial or Challenging?”, C. A. Nieto de Castro, November, 2011, University Roviri I Virgili, Tarragona, Spain. - EuroMaster on Theoretical Chemistry and Computacional Modelling (TCCM), Univ. Lisboa, 2005-... Master Coordination: Fernando M.S.S. Silva Fernandes - FP7-PEOPLE-2010-IRSES (MARIE CURIE ACTIONS) - New Working Fluids based on Natural Refrigerants and Ionic Liquids for Absorption Refrigeration – NARILAR, with Universitat Rovira i Virgili, Tarragona, Spain (Alberto Coronas), National Chemistry Laboratory, Pune (Anil Kumar) and Indian Institute of Technology Madras, Chenai (G. Venkatarathnam), India. iii. Others - Carlos Nieto de Castro: Guest scientist of the Transport Properties of Fluids Group of NIST (Boulder, Co, USA). Member of the Board of the European Thermal Conductivity Conferences (ECTP), and of the International Thermophysics Congress (Joint organization of the three main conferences in the world in the field of Thermophysics - ECTP (Europe), STP (USA) and ACTP (Asia). Chairman Award Committee of ECTP, member of the IMEKO TC-12, Temperature and Thermal Measurements, responsible for the organization of the TEMPMEKO conferences. Member of EUROTHERM Committee, responsible for the EUROTHERM Conferences and Seminars. - Carlos Nieto de Castro is a member of the Editorial Board of International Journal of Thermophysics and Maria Isabel Lampreia is a member of the Editorial Board of Journal of Solution Chemistry. - Carlos Nieto de Castro is Member of the Steering Committee of International Association of Transport Properties (IATP) (http://transp.cheng.auth.gr/), Since 2001 - Carlos Nieto de Castro is IUPAC Fellow since 2006

http://transp.cheng.auth.gr/


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- Carlos Nieto de Castro and Fernando Santos are members of the EUVINET – European Viscosity Network (proposed COST Action) - Fernando Fernandes is a member of the Division of Computational Chemistry, EUCHEMS, which organizes biannual conferences. Government/Organization contract research - FP7 European project, Marie Curie Actions started 1-Apr- 2011. NARILAR - New Working Fluids based on Natural Refrigerant and Ionic Liquids for Absorption Refrigerant. Involves 4 Universities (University of Rovira i Virgili, Tarragona, Spain, National Chemistry Laboratory, New Dehli, India and Indian Institute of Technology Madras, India). Started 1/4/2011 (Carlos Nieto de Castro, Fernando Santos, Maria José Lourenço, Manuel Matos Lopes) - PTDC/EQU-FTT/104614/2008 – Ionanofluids as new heat transfer fluids. Structure, properties and applications. Started 1/1/2011. (Carlos Nieto de Castro, PI) - PTDC/QUI-QUI/101187/2008 - Complexos de Ruténio para aplicação anti-tumoral, Participante na equipa do Projecto. (Ana Isabel Thomaz, CCMM, PI) 2) Solid State Chemistry and Electrochemistry Principal Investigator: Maria Isabel da Silva Pereira Main Scientific Domain: Chemistry Group Host Institution: Faculdade de Ciências - Universidade de Lisboa Funding, source, dates

i. FCT base – 13 272.73 € ii. PTDC/CTM/64856/2006 – Development of new electrode materials based in nanocomposite films for environmental applications (6 932.47 €). iii. PTDC/CTM/102545/2008 - Preparation and characterization of bifunctional oxide electrodes (31 134 €). iv. PTDC/AAC-AMB/103112/2008 - Electrochemical degradation of leachates from sanitary landfills (2 426 €). v. PTDC/QUI-QUI/101497/2008 – Novel semiconducting nanocrystalline oxides for dye-sensitised solar cells (10 000 €). vi. PTDC/FIS/102270/2008 - Nanostructured magnetic nitrides (7 560 € ) vii. Acção Integrada Luso-Espanhola E-33/10 – Preparação e caracterização de filmes nanocompósitos. Aplicação em processos de tratamento de efluentes (2 000 €). viii. PTDC/HIS-HCT/102497/2008 - Scientific Photography: study of Instrumentation and chemical-physical processes during the period 19th-early 20th centuries (22 448 €) ix. PTDC/AGR-AAM/102821/2008 - Plant responses to trace element toxicity: cellular mechanisms for detoxification and tolerance (6 000 € ) x. PTDC/CTM/101033/2008 - High Curie temperature dilute magnetic oxide semiconductors for application in Spintronics ( 2 400 €) Team Members (Permanent) Anabela Beatriz Madeira Gomes Boavida


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Fernanda Madalena de Abreu da Costa Inês Teodora Elias da Fonseca Luis Francisco Alexandrino Proença Manuel Rosa Nunes Maria de Deus Corceiro de Carvalho Maria Estrela Borges Melo Jorge Maria Helena Ribeiro Matias Mendonça Maria Isabel da Silva Pereira Team Members (Collaborators) António Maria de Almeida Reis Pereira Gonçalves Carla Sofia Sousa Jerónimo Cybelle Palma de Oliveira Soares Elena Niculita Filipa Isabel Fonseca Henriques Isabel Marília Viana e Peres João Carlos Gonçalves Gomes Coelho João Paulo Ferreira de Matos Liliana Maria Pires Ferreira Marco António Mourão Cartaxo Maria Elmina Gouveia Barreira Lopes Maria Estela de Freitas Vera-Cruz Jardim Maria José de Carvalho Gonçalves Samora Maria José Ferreira Rebelo Maria Manuel Pereira Mendes Neto Maria Manuela Gomes da Silva Rocha Nelson Alberto Frade da Silva Paula Cristina Menino Duarte Homem Ricardo Jorge da Silva Afonso Tânia Cristina Antunes Frade Teresa Alexandra Da Silva Ferreira Objectives & Achievements Objectives 1 – Synthesis and characterization of novel materials for applications in environmental sustainability and alternative energy sources

i. Nanocomposite films - Development and characterization of Zn-TiO2 nanocomposite films to be used in the treatment of

effluents (Acção Integrada Luso-Espanhola E-33/10) - Preparation and characterization of (Ca, Ln) MnO3 (Ln=Ca, Ho) oxide electrodes to be used in the

electrochemical degradation of leachates from sanitary landfills (PTDC/AAC-AMB/103112/2008). - Development and study of new doped-TiO2 thin films with a suitable design and properties for

photochemical applications, namely as coatings on indoor products requiring self-cleaning properties and antifogging.


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- Preparation of semiconducting nanocomposites such as PbO2-TiO2, SnO2-Sb2O4, TiO2-Fe2O3 and TiO2-WO3 suitable to be used as electrodes and/or photocatalytic materials for dyes and drugs degradation.

ii. Nano composites and oxide materials - Preparation and characterization of bifunctional oxide electrodes (PTDC/CTM/102545/2008). - Synthesis and characterization of new nanocrystalline doped-metal oxides, based on SnO2 and TiO2

for photo/electrocatalytic purposes, development of spintronic nanodevices and high carrier density materials ( PTDC/CTM/101033/2008)

- Anodic growth of TiO2 nanotube films and cathodic electrodeposition on ZnO nanostructures (PTDC/QUI-QUI/101497/2008).

- Oxide materials for the degradation of organic pollutants. 2 – Synthesis and study of materials for other applications

- Synthesis and structural characterization of nitrides compounds obtained by nitridation of the oxide iron nanoparticles. 57Fe Mössbauer spectroscopy study of the nitride iron powders and CEMS Mössbauer spectroscopy of iron single crystals implanted with nitrogen (PTDC/FIS/102270/2008)

- Study of iron complexes by Mössbauer spectroscopy in collaboration with K. Kirchner (from Vienna University of Technology).

- Synthesis of new functionalized materials by TNTs photosensitization with visible light sensitizers, narrow band gap semiconductor nanoparticles, in order to adjust electric, optical, electromagnetic and chemical properties. The potential applicability of these materials for pollutants photodegradation processes will be investigated.

- Development and implementation of hybrid synthesis techniques of inorganic materials, namely metals, oxides and metallic chalcogenides in the form of rods, tubes (1D nanostructures) and very porous structures (3D nanostructures).

3 – New Sensors i. Biosensors for the detection of toxic substances in environmental and food samples. (Ph. Thesis

program). ii. Sensors for the simultaneous determination of heavy metals (Cu, Cd and As) in plants, using

voltammetric techniques (PTDC/AGR-AAM102821/2008), project entitled “Plant responses to trace element toxicity: cellular mechanisms for detoxification and tolerance”

4 – Cultural Heritage Conservation i. Analysis of the effects of the air pollutants on silver samples exposed to the air pollutants in the

chapel and Museum of Porto’s Cathedral, over a one year period. (PhD program in progress). ii. Carry on the study of chemical processes and materials of 19th century photography using

microscopy, SEM-EDS and XRF analysis. Development of the studies, already started, on the techniques used in the 19th century on medical photography and early X-ray photograpy (PTDC/HIS-HCT/102497/2008)

5 – Corrosion and Protection of Metals and Alloys i. Corrosion resistance of Wiron 88 and other dental alloys in bacteriological growth media, at 37 ºC, in

the absence and presence of bacteria. ii. Electrochemical and spectroscopic studies on the influence of chlorides on the copper corrosion in

non-modified and modified soils. iii. Studies on the stabilization of marine artifacts.


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Main Achievements 1 – Synthesis and characterization of novel materials for applications in environmental sustainability and alternative energy sources

i. Development of nanocrystalline Ca1-xSmxMnO3 perovskites materials using the gel combustion method (P4 & Powder Diffraction Files).

ii. Optimization of the preparation of catalytic materials in the immobilized form onto different substrates oxides (TiO2 and based CaMnO3 oxides) (P5, P6, P22 & Nat. Proc. 2 & 3).

iii. Preparation of based LaNiO3 oxide electrodes, with high catalytic activity towards oxygen evolution, to be used in fuel cells (PTDC/CTM/102545/2008) (NP1).

iv. Development of spinel based Co oxides to be used for the degradation of pollutants (P7, P23). v. Development of Zn-TiO2 nanocomposite films to be used as photoelectrodes for pollutants

degradation and solar cells (P2, P3, P19, P20, P21, Int. Proc.3 & 1 Book chapter). 2 – Synthesis of magnetic materials

i. Precursors of iron, cobalt and nickel oxide nanoparticles were synthesized and used in order to obtain nitrides of the respective metal. In the case of iron and nickel, it was possible to obtain Fe3N, Fe4N and Ni3N. However, the synthesis of cobalt nitrides was still not confirmed. The samples were characterized by powder X-ray diffraction, and in the case of iron samples, also by Mossbauer spectroscopy. (PTDC/FIS/102270/2008) (1 publication in preparation).

ii. CEMS Mössbauer spectroscopy of iron single crystals implanted with nitrogen was obtained for the first time. (PTDC/FIS/102270/2008) (1 publication in preparation).

3 – New Sensors i. Improvements on the performance of biosensors for polyphenolic compounds measurement in

wines and modification on the electrode base systems with nanoparticles (1 Ph.D. thesis, Papers P8 & P9).

ii. Development of a biosensor for acrylamide determination (NP2). 4 – Cultural Heritage Conservation

i. Air pollution impact on silver and silver alloy samples placed in the Altar and in the museum of the Porto Cathedral. Electrochemical characterization of the samples after different time exposures (1 Ph.D. thesis is under progress, 1 paper in preparation).

ii. Electrochemical and spectroscopic studies of an iron cannon ball recovered from a shipwreck of the 18th century at the south of Portugal (Lagos, Algarve). Selection of an efficient methodology for the extraction of chlorides (1 communication honored with the young researcher award and 2 papers submitted, 1 to a national journal and 1 to an international journal).

iii. Studies on the photographic processes of XIX and early XX centuries, namely the investigation of the support materials and the composition of the sensitive layers were performed. Approximately 200 photographies were analyzed by optical microscopy, XRF, SEM/EDS and FTIR on a non-destructive mode. The results have been presented in 2 oral communications and 1 poster.

5 – Corrosion and Protection of Metals and Alloys i. Electrochemical studies on the evaluation of the corrosion resistance of Wiron88 in bacteriological

growth media, at 37 ºC, have been conducted (1 final year report, 1 Master Thesis-3, 1 paper in preparation).

ii. Electrochemical and spectroscopic studies on the influence of chlorides on the corrosion of copper in soils contaminated with chloride ions have been performed (NP3 & 1 communication presented).


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Group Productivity Publications in peer review Journals 27. C. Holzhacker, C. M. Standfest-Hauser, M. Puchberger, K. Mereiter, L. F. Veiros, M.J. Calhorda, M.

D. Carvalho, L. P. Ferreira, M. Godinho, F. Hartl, K. Kirchner, Reversible Addition of CO to Coordinatively Unsaturated High-Spin Iron(II) Complexes, Organometallics 30, 6587−6601, 2011. (http://dx.doi.org/10.1021/om200711q) (IF = 3.888; NC= 0)

28. D. Alberts, B. Fernandez, T. Frade, A. Gomes, M. I. da S. Pereira, R. Pereiro, A. Sanz-Medel, Depth Profile Characterization of Zn-TiO2 Nanocomposite Films by Pulsed Radiofrequency Glow Discharge - Optical Emission Spectrometry, Talanta 84, 572-578, 2011 (DOI: 10.1016/j.talanta.2011.01.076) (IF= 3.29; NC= 1)

29. T. Frade, A. Gomes, M.I. da Silva Pereira, D. Alberts, R. Pereiro, B. Fernandez, Studies on the Stability of Zn and Zn-TiO2 Nanocomposite Coatings Prepared by Pulse Reverse Current, J. of Electrochem. Soc. 158, C63-C70, 2011 (DOI: 10.1149/1.3531949) ( IF= 2.241; NC= 0)

30. I. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge, Effect of the sintering temperature on the properties of nanocrystalline Ca1-xSmxMnO3 (0 ≤ x ≤ 0.4) powders, J. Alloys Compd., 509, 9617-9626, 2011, (DOI:10.1016/j.jallcom.2011.07.032) (IF = 2.134; NC=0)

31. S. Sério, M. E. Melo Jorge, M. L. Coutinho, S. V. Hoffmann, P. Limão-Vieira, Y. Nunes, Spectroscopic studies of anatase TiO2 thin films prepared by DC reactive magnetron sputtering, Chemistry Physics Letters, 508, 71-75, 2011 (DOI:10.1016/j.cplett.2011.04.002). (IF = 2.280; NC=0)

32. S. Sério, M. E. Melo Jorge, M. J. P. Maneira, Y. Nunes, Influence of O2 partial pressure on the growth of nanostructured anatase phase TiO2 thin films prepared by DC reactive magnetron sputtering, Mat. Chem. Phys., 126, 73-81, 2011 (DOI:10.1016/j.matchemphys.2010.12.008) (IF = 2.353; NC=1).

33. E. Laouni, J. Douch, M. Hamdani, Y. Berghoute, M.H. Mendonça, M.I.S. Pereira, R.N. Singh, Cathodic Behaviour of CoFe2O4 spinel electrodes in alkaline medium. J. Appl. Electrochem, 41, 731-740, 2011 (DOI 10.1007/s10800-011-0289-9) (IF=1.496; NC=0).

34. Dulce M. A. Gil, Pedro L.V. Falé, Maria L. M. Serralheiro, Maria J. F. Rebelo, Herbal Infusions and Green Tea Bioelectrochemical Polyphenolic Index, Food Chemistry 129, 1537-1543, 2011. (DOI:10.1016/j.foodchem.2011.06.003) (IF= 3.458; NC=0)

35. D.M.A. Gil, M.J.F. Rebelo. Gallic acid interference on polyphenolic amperometric biosensing using Trametes versicolor laccase, J. of Molecular Catalysis B: Enzymatic 72, 193-198, 2011. doi:10.1016/j.molcatb.2011.06.005. (IF= 2.4; NC=0)

36. A.G. Manso, G. Silva, L. Proença. Comparative analysis of oral health students of ISCSEM” J. Dental Research 90 (Special Issue B): 0074, 2011 (IF= 3.496; NC=0)

37. E. Banito, L. Proença, L. Lopes Bandeira, H. Barroso. Mother to Child Transmission of Streptococcus mutans. J. Dental Research 90 (Special Issue B): 0136, 2011 (IF= 3.496; NC=0)

38. J. Galrão, L. Proença, H. Barroso. Contribution of tongue microflora to the development of dental caries. J. Dental Research 90 (Special Issue B): 0140, 2011 (IF= 3.496; NC=0)

39. A.L. Nunes, M.A. Lopes, L. Proença, M. Polido, A.C. Azul, Radiopacity of dental adhesives: a comparative study. J. Dental Research, 90 (Special Issue B): 0213, 2011. (IF= 3.496; NC=0).

40. C. Rozan, J. Reis, P.D. Maurício, S.R. Silvério, L. Proença, S. González-López. Bonding of fiber posts with different cements: aging Influence. J. Dental Research 90 (Special Issue B): 0241, 2011. (IF= 3.496; NC=0)


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41. J. Rangel, A.G. Manso, L. Proença, J.P. Noronha, M.A. Bernardo, M.F. Mesquita. Chromatographic analysis of eluted monomers from three resin cements. J. Dental Research 90 (Special Issue B): 0405, 151275, 2011. (IF= 3.496; NC=0)

42. I. Cavaleiro, L. Proença, S. Félix, M. Oom. Yeast other than Candida albicans as oral colonizers. J. Dental Research 90 (Special Issue B): 0472, 151275, 2011 (IF= 3.496; NC=0)

43. J. Carvalho, P.D. Maurício, L. Proença, T. Nascimento, S. Félix. Changes in oral-microflora of patients with prosthesis on hygiene protocol. J. Dental Research 90 (Special Issue B): 0477, 151275, 2011. (IF= 3.496; NC=0)

44. A.M. Luís, M.C. Neves, M.H. Mendonça, O.C. Monteiro. Influence of calcination parameters on the TiO2 photocatalytic properties. Materials Chemistry and Physics (2011), 125, 20-25. doi:10.1016/j.matchemphys.2010.08.019 (IF= 2.353; NC= 0)

45. A. Gomes, T. Frade, K. Lobato, M. E. Melo Jorge, M. I. da Silva Pereira, L. Ciriaco, A. Lopes, Annealed Ti/Zn-TiO2 nanocomposites tested as photoanodes for the degradation of Ibuprofen, J. Solid State Electrochem. Accepted in November 2011, (DOI 10.1007/s10008-011-1608-0) (IF= 2.234, NC=0).

46. A. Gomes, I. Almeida, T. Frade, A. C. Tavares, “Stability of Zn-Ni-TiO2 and Zn-TiO2 nanocomposite coatings in near-neutral sulphate solutions”, Journal of Nanoparticle Research Accepted in December 2011, DOI:10.1007/s11051-011-0692-5 (IF=3.25)

47. T. Frade, A. Gomes, M.I. Silva Pereira, A. Lopes, L. Ciriaco, “ Fotoeletrodegradação do corante AO7 utilizando filmes de nanocompósitos de ZnO-TiO2”, Química Nova Accepted in May 2011.( IF=0.96 )

48. S. Sério, M. E. Melo Jorge, Y. Nunes, N.P. Barradas, E. Alves, F. Munnik, Incorporation of N in TiO2 films grown by DC- reactive magnetron sputtering, Nuclear Instruments and Methods in Physics Research Accepted in July 2011, DOI:10.1016/j.nimb.2011.07.052. (IF = 1.042; NC=0).

49. M.A.M. Cartaxo, K. Ablad , J. Douch, Y. Berghoute, M. Hamdani, M.H. Mendonça, J.M.F. Nogueira, M.I.S. Pereira, Phenol electrooxidation on Fe–Co3O4 thin film electrodes in alkaline medium. Accepted 14 September 2011 (DOI:10.1016/j.chemosphere.2011.09.040) (IF= 3.155; NC=0)

50. M.D. Carvalho, L.P. Ferreira, R.P. Borges, M. Godinho, Investigation of the iron site localization in doped ZnO, J. Solid State Chem. Accepted in November 2011( http://dx.doi.org/10.1016/j.jssc.2011.11.006). (IF=2.26; NC=0)

Other international publications 51. Anabela Gomes, Isabel Pereira, Beatriz Fernandez, Rosario Pereiro, Electrodeposition of metal

matrix nanocomposites: improvement of the chemical characterization techniques, in Advances in Nanocomposites - Synthesis, Characterization and Industrial Applications, In-Tech, ISBN: 978-953-307-165-7 (2011) p. 503–526.

52. I.M Peres, M.E. Jardim, F. M. Costa, The Photographic Self-Recording of Natural Phenomena in the Nineteenth Century Proceedings of 4th International Conference of the European Society for the History of Science. Accepted in March 2011. (http://redi.imss.fi.it/sic/efeedback.php?id=87)

53. M.E. Jardim, I.M. Peres, F.M. Costa, The Role of Photochemical Processes on the Development of Colour Printing in the XIX Century Cartography, in Proceedings of 4th International Conference of the European Society for the History of Science. Accepted in March 2011. (http://redi.imss.fi.it/sic/efeedback.php?id=87)

54. T. Frade, A. Gomes, M. I. da Silva Pereira, “Morphological characterization of Electrodeposited zinc-based matrix composites”, Microscopy and Microanalysis (on-line version) (2011) (IF: 3.259

55. I. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge. Powder Diffraction File, ICDD-JCPDS database, CaMnO3 (Accepted in 2011)

http://redi.imss.fi.it/sic/efeedback.php?id=87

http://redi.imss.fi.it/sic/efeedback.php?id=87


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56. I. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge. Powder Diffraction File, ICDD-JCPDS database, Ca0.9Sm0.1MnO3 (Accepted in 2011)

57. I. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge. Powder Diffraction File, ICDD-JCPDS database, Ca0.8Sm0.2MnO3 (Accepted in 2011)

58. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge. Powder Diffraction File, ICDD-JCPDS database, Ca0.7Sm0.3MnO3 (Accepted in 2011)

59. Matos, S. Sério, M E. Lopes, M. R. Nunes, M. E. Melo Jorge. Powder Diffraction File, ICDD-JCPDS database, Ca0.6Sm0.4MnO3 (Accepted in 2011)

National Publications

60. C.O. Soares, M. D. Carvalho, M.E. Melo Jorge, A. Gomes, R.A. Silva, C.M. Rangel, M.I. da Silva Pereira, Improving electrocatalytic activity of LaNiO3 films by deposition on foam nickel substrates”, Portugaliae Electrochimica Acta 29 (2011) 335-342 (DOI: 10.4152/pea.201105335)

61. N. A. F. Silva, M. J. Matos, A. Karmali, M. M. G. S. Rocha, Electrochemical Biosensor for Acrylamide Determination: Merits and Limitations”, Portugaliae Electrochimica Acta 29 (2011) 361-373 (DOI: 10.4152/pea.201105361)

62. C. Dias; M. M. M. Neto, I. Fonseca, Resistência à corrosão do cobre num solo português modificado com adição de cloretos, Corrosão e Protecção de Materiais 30 (2011) 92-100.

63. Maria Estela Jardim, Isabel Marília Peres, Fotomicrografia: a memória científica do invisível “, em corpo IMAGEM. Representações do Corpo na Ciência e na Arte, Colecção A Imagem na Ciência e na Arte. Lisboa: NABAIS, Catarina (ed.), Fim de Século. Accepted 14 September 2011.

Master and Ph.D. thesis completed Ph. D. Thesis completed in 2011 - Dulce Martins de Albuquerque Gil. Biosensor evaluation of the antioxidant activity of wines and teas.

Interference studies and comparison with other methods. Universidade de Lisboa, 2011. Supervisor: Maria José Ferreira Rebelo.

Master Thesis completed in 2011 1. Andreia Marisa Correia Duarte Esteves. Aplicações de biossensores em análises clínicas. Mestrado Integrado em Ciências Farmacêuticas, Instituto Superior de Ciências da Saúde Egas Moniz, 2011. Supervisor: Luís Proença 2. Ivan Manuel dos Santos Polido. Biossensores electroquímicos para detecção de glucose. Mestrado Integrado em Ciências Farmacêuticas, Instituto Superior de Ciências da Saúde Egas Moniz, 2011. Supervisor: Luís Proença. 3. Sara Aguiar. Processos de corrosão em materiais de aplicação biomédica e crescimento bacteriano em salivas artificiais. Mestrado em Química, DQB FCUL, 2011. Supervisor: Anabela Gomes & Marise Almeida 4. Ana Margarida Piedade Lopes. Optimização dos parâmetros da linha de desengorduramento/desoxidação de membranas de alumínio para sensores de estacionamento. Mestrado em Química Tecnológica, DQB, FCUL, 2011. Supervisors: Maria Isabel S. Pereira & Pedro Alves. Final Year Report (ERASMUS) completed in 2011 - Cristina Domínguez González. Influência das bactérias S. mutans e S. sobrinus na resistência à corrosão da liga Wiron88. Faculdade de Ciências, Universidade de Lisboa, Julho 2011. Supervisors: Luís Proença & A. Rosa Lino. Final Year Report completed in 2011


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- Ricardo Jorge da Silva Afonso, “Síntese de óxidos do tipo Lax-1SrxFeO3 e estudo de propriedades electrocatalíticas para uso em células de combustível”. Relatório de Projecto Tecnológico I da Licenciatura em Química Tecnológico. Departamento de Química e Bioquímica, FCUL Setembro 2011. Orientadoras M. Isabel Pereira e M. de Deus Carvalho. - Tiago Jorge Teles Entradas “Desenvolvimento de eléctrodos de óxido LaNi0.5Co0.5O3 para serem usados em células de combustível”. Relatório de Projecto Tecnológico I da Licenciatura em Química Tecnológica. Departamento de Química e Bioquímica, FCUL Setembro 2011. Orientadoras M. Estrela Melo Jorge e M. Isabel Pereira. - Andreia Maria da Conceição Gonçalves “Desenvolvimento de eléctrodos bifuncionais de oxigénio para células de combustível regenerativas combinados com nano partículas de Pt-Ru”. Relatório de Projecto Tecnológico I da Licenciatura em Química Tecnológico. Departamento de Química e Bioquímica, FCUL Setembro 2011. Orientadoras M. Estrela Melo Jorge e Anabela Gomes Boavida. - Filipa Isabel Fonseca Henriques “Síntese e caracterização de nanopartículas magnéticas”. Relatório de Projecto Licenciatura em Química. Departamento de Química e Bioquímica, FCUL Setembro 2011. Orientadora: M. Deus Carvalho. - Beatriz Trindade Martins Vidigal Barrocas “Estudo da descoloração de corantes através da fotocatálise heterogénea mediada por óxidos binários imobilizados na forma de filmes finos”. Relatório de Projecto Tecnológico I da Licenciatura em Química Tecnológico. Departamento de Química e Bioquímica, FCUL Setembro 2011. Orientadoras M. Estrela Melo Jorge e Olinda Coelho Monteiro. Patents There is currently in discussion 1 patent with our Office for Technology Transfer - M.R. Gonçalves, A. Gomes, J. Condeço, R. Fernandes, T. Pardal, C.A.C. Sequeira, J.B. Branco “Processo para a conversão electroquímica selectiva de dióxido de carbono”, Instituto Nacional da Propriedade Industrial, Pedido de Patente Portuguesa Nº 105566 (15.3.2011). Organization of conferences 1. 2as Jornadas de Electroquímica e Inovação, Fevereiro de 2011, Faro, Portugal. L. Proença, member of the Organizing Committee. 2. 6as Jornadas Corrosão e Protecção de Materiais, LNEG, Pólo Tecnológico, Lisboa, 10 of November 2011 (I. Fonseca, member of the Scientific and Organizing Committees) Internationalisation i. Collaborative Publications (all with papers published or submitted or under preparation) a) A Tavares Institut National de la Recherche Scientifique (INRS), Centre Énergie, Matériaux et Télécommunications Varennes, Canada – Projects PTDC/CTM/64856/2006 from which 1 publication was accepted in 2011 (paper nº 20) and PTDC/CTM/102545/2008) b) Rosário Pereiro Garcia and B. Fernandez, Department of Physical and Analytical Chemistry University of Oviedo, Spain, in the field of Glow discharges (GDs) coupled to optical emission spectrometry (OES) for chemical analysis of nanocomposites films (Project PT2009-0167 – E-33/10), from which 3 publications arose in 2011 (1 Book chapter and papers nº 2 and 3). c) M Hamdani, Faculté des Sciences, Université Ibno Zohr, Agadir, Marrocos in the field of oxide electrodes, from which 1 publication arose in 2011 and another one was accepted (papers 7 and 22). d) K Kirchner Vienna, University of Technology, Austria, in the field of new functional materials based on iron pincer complexes from which 1 paper arose and another one accepted (papers nº 1).


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e) Marie Sophie Corcy, Musée des Arts et Métiers, Conservatoire des Arts et Métiers, Paris, France, in the field of Scientific photography (Project PTDC/HIS –HCT/102497/2008 f) I. Ferrer and J. Ares Fernández, Universidad Autonoma de Madrid, Spain, in the field of preparation of inorganic nanostructures (PTDC/CTM-NAN/120090/2010 - pending). 3) Organic and Organometallic Chemistry Principal Investigator: Maria Helena Anselmo Viegas Garcia Main Scientific Domain: Chemistry Group Host Institution: Faculdade de Ciências - Universidade de Lisboa Funding, source, dates - CCMM Pluriannual Funding € 5083,43 FCT base 2011 - PTDC/QUI/69858/2006, “Synthesis of new homooxacalixarene based anion receptors”, Coordinator:

Paula M. Marcos; 81358 €; 2009-2011. - FCT Project PTDC/QUI/66148/2006 “Síntese de Materiais Organometálicos Moleculares e Poliméricos

com Propriedades de Óptica Não Linear” (2009 – 2011); 42864,60 € - FCT Project PTDC/Qui-Qui/101187/2008; PI: Ana Isabel Tomaz (2010 - 2012); 23694.14 €– Total

Funding: € 120 546 Team Members (Permanent) Ana Isabel Antunes Tomaz Diniz Manuel António Piteira Segurado Maria Helena Anselmo Viegas Garcia Paula Maria de Jorge Marcos Sandra Rita Pedroso Félix Madeira Team Members (Collaborators) Ana Cristina Teixeira Martins Gonçalves Andreia Marques Valente Cristina Pereira de Matos Filipa Alexandra Geraldes Teixeira Filipa Pedro Costa Santos Maria Paula Alves Robalo Paulo Jorge Gomes Mendes Pedro Ricardo da Rocha Florindo Tânia Sofia Ferreira Morais Tiago Jorge Laranjeira Silva Objectives & Achievements Objectives This Group has two main areas: “Macrocyclic and Supramolecular Chemistry” and “Organometaliic and Bio-organometallic Chemistry”. The main objective of Macrocyclic and Supramolecular Chemistry for 2011 is:


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1) To continue the study to obtain new selective anion receptors based on homooxacalixarene (dihomooxacalix[4]arene and hexahomotrioxacalix[3]arene) derivatives containing urea or thiourea moieties on the lower rim and study their binding properties towards different kinds of anions (spherical, tetrahedral, planar and linear). Anions play important roles in both biological and environmental areas, and the urea (or thiourea) hydrogen bond donor groups can provide selective recognition to those anions. 2) The establishment of the cation binding properties of homooxacalixarenes bearing carbonyl groups or softer donor atoms, as nitrogen, at the lower rim, towards a large variety of cations (mainly transition, heavy metal and lanthanides) will also continue. The evaluation of the ion binding properties of these derivatives has been assessed by liquid-liquid extraction studies and stability constant measurements in different solvents (by proton NMR spectrometry, UV-absorption spectrophotometry and microcalorimetry). The main objective of Organometaliic and Bio-organometallic Chemistry is the synthesis and characterization of new organometallic complexes based on Ru(II), Fe(II), Ni(II), in order to develop materials with excellent performance:

a) On non-linear optics (NLO) b) As anti-tumoral agents in the field of metallodrug development (MDD) c) On coordinative chain transfer (co)polymerization (CCTP)

Our research on the development of new NLO materials has been motivated by their potential technological applications (in the industry of telecommunications, optical computing, new laser technologies…) and embraces both an experimental and a computational approach. On the experimental level the performance of the new compounds is evaluated:

i) at a macroscopic scale in our laboratory by the Kurtz powder technique; ii) ii) at the molecular scale by the determination of the first molecular hyperpolarizabilities by Hyper-

Rayleigh scattering within our international collaboration with the Prof. Jürgen Heck workgroup (Hamburg). On the computational level we are engaged in understanding factors that determine the electronic properties of these materials using DFT methods. In particular, we are interested in the simulation of electronic absorption spectra, in the theoretical calculation of hyperpolarizabilities and their redox behavior.

Considering coordinative chain transfer (co)polymerization our goal is to apply this concept to statistical copolymerization with control of the microstructure by developing organometallic complexes that allow to tune the composition of copolymers. In the field of metallodrug development we are interested in the development of complexes of Ru and Fe as effective alternatives to Cisplatin. Our goals are: synthesize and fully characterize new metallo-organic compounds with optimized properties; evaluate their activity against tumor cell lines; outline features that favor their performance; study possible targets (DNA, etc) in physiological simulated conditions; access their binding to albumin (to evaluate a passive targeting and delivery to tumor tissues via serum proteins, and outline their pharmacokinetics). Most of this research is done at our research unit although part of this work is carried out within the scope of our collaborations. We are presently involved in collaborations with other research Institutions located in Lisbon, namely Centro de Química e Bioquímica (CQB-FC-UL), Centro de Química Estrutural (CQE-IST-UTL) and Instituto Tecnológico e Nuclear (ITN). These partnerships have extended the facilities available at (eg. cell studies facilities), which enabled us to provide a true multidisciplinary dimension to our research work on this field. The work developed in Lisbon is complemented with international collaborations with the University of Barcelona (Spain) and with the University of Szeged (Hungary).


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Main Achievements Macrocycle and Supramolecular Chemistry - The study of the lanthanide cation binding properties of homooxacalixarene diethylamide

derivatives, concluded in 2010, was published in February 2011. - The evaluation of the lanthanide cation binding properties of four homooxacalixarene derivatives

(three in a cone conformation and one in a partial cone conformation) bearing the pyridyl group at the lower rim, by UV-absorption spectrophotometry and microcalorimetry, was concluded. The study of the binding properties of two of these compounds (hexahomotrioxacalix[3]arene derivatives) towards transition and heavy metal cations is still ongoing.

- The synthesis and characterization of new homooxacalixarene based anion receptors, mainly bidentate derivatives, were continued. The synthesis, purification and characterization by 1H and 13C NMR spectra of three new bidentate ureas were achieved.

- The dibutyl-diphenylurea (2), dibutyl-di-npropylurea (3) and dibutyl-di-ter-butylurea (4) dihomooxacalix[4]arenes were all obtained in the cone conformation, also confirmed by 2D NMR experiments (COSY and NOESY). The assessment of the anion receptor ability of dibenzyl-diphenylurea (1, obtained previously) and urea 2 was performed by NMR titrations. Thus, several aliquots of salt solutions (TBA salts of F–, Cl–, Br–, I–, HSO4–, H2PO4–, ClO4–, C6H5COO–, CH3COO–, NO3–, CN– and SCN–) were added to the ligand solutions in the NMR tubes. The binding constants were determined, as well as, the stoichiometry of the complexes (by Job’s plots). The binding properties of these two urea derivatives were also performed by UV absorption spectrophotometry. The evaluation of the anion binding properties of urea 3 has already started by proton NMR studies.

Organometallic and Bio-organometallic Chemistry - In order to conclude the study of the NLO properties by hyper Rayleigh Scattering (HRS) of a full

family of Ru(II) acetylide derivatives, carried out at University of Hamburg (September- December 2010) DFT calculations were performed and three manuscripts are being finalized to be submitted for publication.

- The ongoing work relative to the mechanism of polymerization of ε-caprolactone by a family of [(η5-C5H5)Ru(η6-arene)][PF6] complexes was published in J. Mol. Cat. (see publications). The family of new organometallic Ru(II) complexes possessing sulfonated phosphanes as coligands prepared in 2010, in view to obtain water soluble compounds, was studied against several cancer cell lines and revealed excellent toxicity (one Patent was submitted in Nov. 2011). The manuscript for publication of this work is in the final phase of preparation.

- Studies by electrospray ionization mass spectrometry of six compounds derived of ´RuCp` possessing different nitrogen ligands (imidazole, butylimidazole, 5-phenyl-1H-tetrazole and 1-benzylimidazole) were carried out to assess the influence of the ligand on the Ru-N bond dissociation energy. The relative paper is in preparation to submit to ´Rapid Communications in Mass Spectrometry`.

- Synthesis of a new family derived to ´CpFe` analogous to our successful citotoxic ruthenium derivatives, was started and some in vitro studies were carried out against A2780 cancer cell line; the obtained results are very promising.

- Synthesis of two new families of octahedral complexes of general formula [RuIII(salan)(PPh3)Cl] and [Ru(II)(bipy)2(L’’)] was successfully initiated and the citotoxicity of these new compounds was tested for ovarian A2780, breast MCF-7/MDA-MB-231, prostate PC3 and colon HT29 cancers. It was found


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that several of the studied compounds surpass the values of Cisplatin, especially in the resistant cell lines. Studies of these ruthenium complexes with human albumin, by Fluorescence Spectroscopy, indicate formation of protein-complex adducts suggesting that these agents can be transported in the blood plasma by this protein.

Group Productivity Publications in peer review Journals 66. Paula M. Marcos, José R. Ascenso, Manuel A. P. Segurado Peter J. Cragg, Sylvia Michel, Véronique

Hubscher-Bruder, Françoise Arnaud-Neu, “Lanthanide Cation Binding Properties of Homooxacalixarene Diethylamide Derivatives”, Supramol. Chem. 2011, 23 (1-2), 93-101

67. Manuel A. P. Segurado, Rita Castro, Margarida F. B. Silva, “Litmus as a Natural Indicator: a Comprehensive Review”, Chem. Educator, 2011, 16, 99-108

68. Manuel A. P. Segurado, Rita Castro, Margarida F. B. Silva, “Mathematics in Chemistry: indeterminate forms and their meaning”, Int. J. Math. Educ. Sci. Technol, 2011, 42, 664-679

69. M. Fernández, D. Santos, A. G. Etcheverría, O. E. Piro, F. Pavan, C. Queico, I. Tomaz, F. Marques, D. Gambino, “Gallium(III) complexes of tridentate salicylaldehyde semicarbazone derivatives: searching for novel gallium bioactive compounds”, Polyhedron (2011), 30, p1360–1366. IF = 2.033

70. S. Marcão, K. Koci, I. Tomaz, P. Adão,T. Kiss, T. Jakusch, F. Avecilla, J. Costa Pessoa, “Vanadium(IV) and -(V) Complexes of Reduced Schiff Bases Derived from Aromatic o-Hydroxyaldehydes and Tyrosine Derivatives” I. Correia, Eur. J. Inorg. Chem., (2011), p694–708. IF = 2.909

71. Andreia Valente, Philippe Zinck, André Mortreux, Marc Visseaux,Paulo J. G. Mendes, Tiago J. L. Silva, M. Helena Garcia, “Polymerization of e-caprolactone using ruthenium(II) mixed metallocene catalysts and isopropyl alcohol: living character and mechanistic study", J. Mol. Cat. A, 346 (2011) 102-110

72. Virtudes Moreno, Mercè Font-Bardia, Teresa Calvet, Julia Lorenzoc Francesc X. Avilés, M. Helena Garcia, Tânia S. Morais, Andreia Valente, M. Paula Robalo, “DNA interaction and cytotoxicity studies of new ruthenium(II) cyclopentadienyl derivative complexes containing heteroaromatic ligands", Journal of Inorganic Biochemistry 105 (2011) 241–249

Patents/propotypes - "TRANSITION METAL COMPLEXES FOR PHARMACEUTICAL APPLICATIONS " M. Helena Garcia, Tânia T.S. Morais, A. Isabel Tomaz Diniz, Fernanda M. Marques, Filipa F. Mendes, Patent nº20111000071031, 2011/09/16 - "WATER-SOLUBLE ORGANOMETALLIC RUTHENIUM AND IRON COMPUNDS PRESENTING HETEROAROMATIC LIGANDS" M. Helena Garcia, Tânia T.S. Morais, A. Isabel Tomaz Diniz (submitted 2011/11/07) Organization of conferences XXV International Conference on Organometallic Chemistry, September 2-7, 2012, Lisbon , Portugal M. Helena Garcia is member of the local organizing committee Internationalization This group has currently several international collaborations, from which some publications arose:


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- 1 publication with Françoise Arnaud-Neu, Laboratoire de Chimie-Physique, Département des Sciences Analytiques, University Louis Pasteur, Strasbourg, France; -Véronique Hubscher-Bruder, Laboratoire de Chimie-Physique, Département des Sciences Analytiques, University Louis Pasteur, Strasbourg, France; Peter J. Cragg, School of Pharmacy and Biomolecular Sciences, University of Brighton, England.

- 1 publication with Virtudes Moreno, Department de Química Inorgànica, Universitat de Barcelona, Barcelona, Spain (Metallodrug Development - Bioorganometallics)

- 1 publication with -P. Zinck, A. Mortreux, M. Visseaux – Université des Sciences et Technologies de Lille, Lille, France

- 1 publication with Tamás Kiss, Tamás Jakusch, Éva A. Enyedy, Department of Inorganic and Analytical Chemistry, University of Szeged, Hungary, SICT (Metallodrug Development - Bioinorganic Chemsitry)

Also the Group has current collaboration with the followings: -Placido Neri, Dipartimento di Chimica, University of Salerno, Salerno, Italy. -Melchiorre F. Parisi, Dipartimento di Chimica Organica e Biologica, University of Messina, Messina, Italy. -Maria Bochenska, Department of Chemical Technology, Gdansk University of Technology, Gdansk, Poland. -Etienne Goovaerts, Physics Department, University of Antwerp - UIA, Antwerp, Belgium (New materials for Non Linear Optics) -Jürgen Heck, Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Hamburg, Germany (New materials for Non Linear Optics) -Dinorah Gambino, Cátedra de Química Inorgánica, Departamento Estrella Campos, Facultad de Química, Universidad de La República, Montevideo, Uruguay (Metallodrug Development - Bioinorganic and Organometallic Chemsitry) Oscar Armando Lenis Rojas,Erasmus student from University of Coruña, Spain, prepared his research project during one year in our group. 4) Analytical and Environmental Chemistry (Electroanalytical Chemistry) Principal Investigator: Maria Filomena Gomes Ferreira Crujo Camões Main Scientific Domain: Química Group Host Institution: Faculdade de Ciências - Universidade de Lisboa Funding, source, dates - CCMM Pluriannual Funding € 4834,01 - FCT base 2011 - Comparable pH measurements by metrological traceability- MFC/ Coordenadora http://www.iupac.org/projects/2004/2004-005-2-500.html 1000 US dollars (2010); - PTDC/QUI-QUI/103566/2008; 144.480 Euros/ 3 anos (2400 Euros/ 3 anos de financiamento para CCMM).“ArsonCPU Development of computational tools for arson detection with quantified reliability”; Coordenação: Faculdade de Ciências de Lisboa /3 anos). Team Members (Permanent) Maria Filomena Gomes Ferreira Crujo Camoes Ricardo Jorge Neves Bettencourt da Silva


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Team Members (Collaborators) Alejandro Arias Fachado Ana de Pina Garcia Correia Andreia Vanessa Saraiva Videira Beatriz Tavares da Silva Flores Brasil Célia Pereira Gonçalves Cristina Maria Roque Ramiro de Oliveira Daniel Mendes Silveira Hugo Filipe Félix Antunes da Silva Joana Filipa Palmeira Rodrigues Maria João Marques Nunes Maria José Guiomar Henriques Marques Lito Objectives & Achievements Objectives The research object of the Group is Analytical and Environmental Chemistry, inherently of great interdisciplinary, with work being developed for a variety of systems and samples of diverse matrices and dynamic ranges, from mineral to organic and biological. Studies are therefore of both fundamental and applied nature, with emphasis in electrolyte solutions, e.g. pH reference buffer solutions for calibration purposes and in method development and optimization, e.g. Potentiometry and Ion Chromatography. Systems under study are as diverse as seawater, atmospheric gases and aerosols, soils and plants, implying a spectrum of sampling methodologies and sample preparation techniques. The increasing acidity of the oceans, related to the greenhouse effect, promoting largely unknown consequences at all levels, namely the biological systems, deserves particular attention. Forensics, dealing with trace species in complex matrices is also a current challenge. Research in metrology in chemistry (Measurement science in chemistry) aiming at producing reliable estimations of measurement uncertainty from detailed measurement performance models, and aiming at identifying the sources of lack of comparability of measurements, has been developed. Search for the most adequate techniques lead to collaboration with other groups, in the Research Unit, in the Faculty and in outside institutions. Main Achievements The Group is at the forefront of research, integrated in national and international working groups that gather the best available competences in the areas under concern, therefore playing a role in the most advanced and up-to-date studies: a) Acidity and pH: Recommendations for measurements in various matrices (e.g. : atmospheric aerosols, seawater, physiological fluids), b) Traceability chain of seawater salinity measurements with attached uncertainties (essential for the improvement of climatic models), c) Assessment of the composition of seawaters and coastal waters (of growing relevance owing to increasing input of mineral and organic pollution in water masses),


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d) NOx exchange interface air/seawater; e) Atmospheric Aerosol Chemistry, background composition and pollution episodes (marine and urban); gas and aerosol sampling and analysis (mineral and organic) in selected urban areas of different characteristics/heavy traffic and residential, f ) Assessment of the composition of vegetable foods, g) Development of computational tools for arson detection with quantified reliability in collaboration with Portuguese Criminal Police, h) Assessment and optimization of the uncertainty associated with the determinations of chemical oxygen demand in wastewaters, i) Development of metrological tools for testing assumptions of regression models used in instrumental methods of analysis, j) Multivariate analysis of nutritional information of foodstuff of plant origin for the selection of representative matrices for the analysis of pesticide residues aiming at supporting analytical method validation simplification strategies, k) Assessment of the worldwide comparability of measurement of pesticide residues in foodstuffs; l) Development of detailed metrological models of measurements supported in internal standard calibrations. m) Development of a strategy for the detailed assessment of measurements of composition of aerosol retained in filters, excluding sampling uncertainty and air composition variability. n) Fundamental and Applied Chemical Metrology; o) MOST READ PAPER IN THE 90 DAYS FOLLOWING PUBLICATION: G. M. Marion; F. J. Millero, M. F. Camoes et al., pH of seawater, Marine Chemistry, 126, 89-96 (2011); p) Working Group for the Global Experiment – IUPAC - IYC2011; q) Prémio Universitário Anual Lotaçor – Qualidade da água do Mar dos Açores- Finals Group Productivity Publications in peer review Journals 73) C. Oliveira, N. Martins, J. Tavares, C. Pio, M. Cerqueira, J. Matos; H. Silva, C. Oliveira, F. Camoes, Size

distribution of polycyclic aromatic hydrocarbons in a roadway tunnel in Lisbon, Portugal, Chemosphere, 83, 1588-1596, 2011 (DOI: 10.1016/j.chemosphere.2011.01.011)

74) G. M. Marion; F. J. Millero, M. F. Camoes et al., pH of seawater, Marine Chemistry, 126, 89-96 (2011) (DOI: 10.1016/j.marchem.2011.04.002)

75) A. M. E. Viana da Silva, R. J. N. Bettencourt da Silva, M. F. G. F. C Camões, Optimization of the determination of chemical oxygen demand in wastewaters, Analytica Chimica Acta, 699, 161-169, 2011 (DOI 10.1016/j.aca.2011.05.026)

76) M. G. Dias, M. F. Camões, L. Oliveira, Measurement uncertainty of food carotenoid determination, Accreditation and Quality Assurance, 17, 183-189, 2012 (accepted 2011) C. Gonçalves, M. J. Brogueira, M. F. Camões, Nitrous oxide content and fluxes in Setúbal canyon area during upwelling events, Ciencias Marinas, 38, 1 (B) 4, 2012 (accepted 2011)

77) D. M. Silveira, P. A. S. Salgueiro, M. F. G. F. C. Camões, R. J. N. Bettencourt da Silva, Development of metrological models for internal standard singlepoint and multi-point calibrations for the assessment of tear gas weapons compliance with legislation, Accreditation and Quality Assurance, 17, 115-127, 2012 (accepted 2011)


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78) R. J. N. Bettencourt da Silva, A. Arias, C. M. R. R. Oliveira, M. F. G. F. C. Camões, Assessment of the determination of water-soluble ionic composition of atmospheric aerosols from the analysis of crossed halves of filters, Accreditation and Quality Assurance, 17, 147-157, 2012 (accepted 2011)

Other National Publications 79) M. F. G. F. C. Camões, Folhas de Ouro da Química - Freire Marreco e eu - um século depois,

Quimica, 120, 55-56, 2011 80) M. F. G. F. C. Camões, A Experiência Global do Ano Internacional da Química - Água, uma solução

química, Química, 121, 22, 2011 81) M. F. G. F. C. Camões, Folhas de Ouro da Química - Oceanografia Química, Química, 121, 65-68,

2011 82) M. F. Camões, Os Bustos da Politécnica - O Químico Roberto Duarte Silva, InfoCiências, Agosto 2011 83) Tradução Protocolos Experiência Global, IYC 2011- Coordenadora nacional/SPQ. Master and Ph.D. thesis completed Ph. D. Thesis completed in 2011 - Célia Pereira Gonçalves Macedo, “Variabilidade de concentrações e fluxos de óxido nitroso (N2O) em

estuários e Zonas Costeiras Portuguesas”, PhD in Chemistry (Analytical Chemistry) FCUL Master Thesis - Daniel Mendes Silveira, “Implementação e validação de identificação e quantificação de agentes lacrimogéneos em armas de defesa pessoal”, MSc in Technological Chemistry, FCUL (2011) BSc Thesis – ERASMUS Program - Alejandro Arias Fachado, “Desenvolvimento de um modelo de medição detalhado para a determinação da composição iónica da fracção de aerossóis atmosféricos solúvel em água, por cromatografia iónica, FCUL (2011) - Nuria Garaboa Carro, “Optimização de métodos de extracção e determinação de ião nitrato em alfaces- estudo comparativo”, BSc in Chemistry, FCUL 2011 (Co-Supervision with Filomena Martins Leitão, CQB/FCUL) BSc Thesis in Chemistry - Maria Inês Baião Ramos de Oliveira, “Determinação de metais pesados em cosméticos”, BSc in Chemistry, FCUL 2011 (Co-Supervision with Manuel J. Matos, DEQ/ISEL) Organization of conferences 1) Summer Institute - EUROMASTER Measurement Science in Chemistry - Poznan, Polónia, July 2011 2) Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisbon, 6-7 June 2011 3) Comissão Científica - Euroanalysis 16- Belgrado, Setembro 2011 4) 4º Encontro Nacional da SPMet, “Metrologia – Suporte da Competitividade na Indústria”, Oeiras, 11 de Novembro de 2011 Internationalization F. Camões - Titular Member and Vice-President; President after 01/01/2012 – DAC-IUPAC; - Delegate to IUPAC CCEv2010-11


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- Member of IUPAC WG on the Global Experiment to the IYC 2011 - IUPAC Subcommittee “pH”- Coordinator - TrainMiC Member of Management Board - EuroMaster Measurement Science in Chemistry - National Coord.,Member of the Inter. Adv. Board - GEOTRACES (an international study of the global marine biogeochemical cycles of trace elements and their isotopes) - National Delegate - IAPWS - Task Group on “pH of Seawater” of the Subcommittee on Seawater (Giles Marion-chair, WG127) - COST Action ES0801 - The ocean chemistry of bioactive trace elements and paleoclimate proxies, Annual Meeting, 2011 - Member of the International Panel for the assessment of degrees (Undergraduate and Postgraduate) in Chemistry of the Spanish Universities. - IUPAC Address, EUROANALYSIS, XVI, 2011 - JRP-ENV05-EURAMET-Metrology of Ocean Salinity and Acidity (WP3/pH, seawater) - MSc Joint Programe with U Agostinho Neto- Angola and U Eduardo Mondlane- Mozambique - MFC- Editorial Board of Water, J Sensors,J PAC - Proj ENV05/EMRP– Ocean Salinity and Acidity - Collaborator R. Silva - Summer School on Measurement Science in Chemistry, Euromaster Measurement Science in Chemistry, Poznan, 2011 - TrainMiC/ European Commission/Certified Trainer - TrainMiC/ Member of Editorial Board - EURACHEM/CITAC WG “Measurement Uncertainty and Traceability” - EURACHEM – National representative - Eurachem General Assembly 2011 - Workshop “Key quality assurance challenges for analytical measurements”, 2011 - Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, 2011 C. Oliveira - National Team Leader/TrainMiC European Commission - TrainMiC/ European Commission decision/Certified Trainer Government/Organization contract research Maria Filomena Camões - Auditor Científico- Fundação Calouste Gulbenkian/Casa das Ciências


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Annex 1 – Communications to Conferences/Seminars/Workshops Physical Chemistry and Thermodynamics 1) C. A. Nieto de Castro, M. J. V. Lourenço, S. I. C. Vieira, J. M. Serra, M. J. Figueiredo, M. M. Lopes,

“Final Report on Thermal Conductivity Sensors for Processing Gas Mixtures”, Pro-Bio-Hy-Sens em Bochum, 20-21 March 2011 – oral

2) S. M. Sohel Murshed, C. A. Nieto de Castro, M. J. V. Lourenço, J. França, A. P. C. Ribeiro, S. I. C. Vieira and C. S. Queirós, “Ionanofluids as Novel Fluids for Advanced HeatTransfer Applications”, Int Conf on Mechanical, Aeronautical and Manufacturing Engineering (ICMAME'11), Venice, Italy; 27-29 April 2011 – oral

3) C.A. Nieto de Castro, S.M. Sohel Murshed, M.J.V. Lourenço, F.J.V. Santos and M.L. Matos Lopes and J.M.P. França, “Thermal Conductivity and Heat Capacity of CNT Ionanofluids”, TMNN-2011, International Symposium on Thermal and Materials Nanoscience and Nanotechnology, Antalya, Turkey; 29 May - 3 June, 2011 – oral

4) A. P. C. Ribeiro, E. Langa, S. I. C. Vieira, P. Goodrich, C. Hardacre, M. J. V. Lourenço and C. A. Nieto de Castro, “Thermophysical Properties of 1-butyl-1-methylimidazolium tris(perfluoroalkyl) trifluorophosphate [C4mim][FAP]”, ESAT 2011, 25th European Symposium oin Applied Thermodynamics, St Petersbourg, Russia, 24-27 June 2011 – poster

5) A.F. Cristino, S.C.S. Rosa, P. Morgado, A. Galindo, E. J. M. Filipe, A. M. F. Palavra and C. A. Nieto de Castro, “High Temperature Vapour-Liquid Equilibria of Ethanol-Water Mixtures”, ESAT 2011, 25th European Symposium oin Applied Thermodynamics, St Petersbourg, Russia, 24-27 June 2011- poster

6) S. I. C. Vieira, A. P. C. Ribeiro, M. J. V. Lourenço, C. A. Nieto de Castro, “Paints with IoNanofluids as pigments for improvement of heat transfer on architectural and heat exchangers surfaces”, ESAT 2011, 25th European Symposium in Applied Thermodynamics, St Petersbourg, Russia, 24-27 June 2011 – Oral

7) Isabel M. S. Lampreia, Maria J. V. Lourenço, Carlos A. Nieto de Castro, “Mendeleev density studies of ethanol + water mixtures. What have we learned about the treatment of experimental results since then?”, ESAT 2011, 25th European Symposium in Applied Thermodynamics, St Petersbourg, Russia, 24-27 June 2011 – Oral

8) C. S. G. P. Queirós, S. I. C. Vieira, Maria J. V. Lourenço, Carlos Nieto de Castro “Study of Fruit Waste Reuse as New Thermal Absorbing Materials”, ESAT 2011, 25th European Symposium in Applied Thermodynamics, St Petersbourg, Russia, 24-27 June 2011 – Oral

9) S. M. Sohel Murshed and C. A. Nieto de Castro, “Contribution of Brownian Motion in Thermal Conductivity of Nanofluids”, ICME 2011 - International Conference of Mechanical Engineering, London, 6-8 July 2011 – Oral

10) A. O. Figueiras, A. P. C. Ribeiro, F. J. V. Santos, A. F. Santos, P. Goodrich, C. Hardacre, M. J. V. Lourenço, I. M. S. Lampreia and C. A. Nieto de Castro, “Thermophysical Properties of 1-Butyl-1-MethylpyrrolidiniumTris(Pentafluoroethyl) Trifluorophosphate (BMPLFAP)”, 2nd Iberian Meeting on Ionic Liquids, Santiago de Compostela and A Coruña (Galicia – Spain) 20-22 July 2011 – Oral

11) João M. P. França, M. J. V. Lourenço, C. A. Nieto de Castro, “Effect of water in the thermal conductivity of [C4mim][Tf2N]”, 2nd Iberian Meeting on Ionic Liquids, Santiago de Compostela and A Coruña (Galicia – Spain) 20-22 July 2011 – Poster

12) Ionic Liquids in Refrigeration: Trivial or Challenging? 3rd International Seminar on Engineering Thermodynamics of Fluids - Tarragona, Spain, 26 July 2011. Invited.

13) J. M. P. França, C.A. Nieto de Castro, “Economic impact of good measurements. Are we aware?”, Ionic Liquids: Faraday Discussion 154, 22 - 24 August 2011, Belfast, UK – Poster


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14) A. O. Figueiras, A. P. C. Ribeiro, F. J. V. Santos, A. F. Santos,P. Goodrich, C. Hardacre, M. J. V. Lourenço, I. M. S. Lampreia and C. A. Nieto de Castro, “Viscosity, density and speed of sound of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids”, Ionic Liquids: Faraday Discussion 154, 22 - 24 August 2011, Belfast, UK – Poster

15) A. P. C. Ribeiro, U.V. Mardolcar, F.J.V. Santos, S. M. Sohel Murshed, P. Goodrich, C. Hardacre, M. J. V. Lourenço and C. A. Nieto de Castro, “Heat Capacity and Viscosity of Several IoNanofluids”, 19th European Conference on Thermophysical Properties, Thessaloniki, Greece, August 28‐September 1, 2011 – Oral

16) S.M. Sohel Murshed, C.A. Nieto de Castro, A.P.C. Ribeiro, M.J.V. Lourenço and U.V. Madolcar, “Specific Heat Capacity of Nano- and Ionano-Fluids”, 19th European Conference on Thermophysical Properties, Thessaloniki, Greece, August 28‐September 1, 2011 – poster

17) A. P. C. Ribeiro, F. J. V. Santos, M. J. V. Lourenço, C. A. Nieto de Castro, M. Tariq, I. M. Marrucho, J. N. C. Lopes, H. I.M. Veiga, M. Macatrão, J. M. S. S. Esperança¸ L. P.N. Rebelo, C. S. Marques, C. A. M. Afonso, “Rheology of Ionic Liquids”, 19th European Conference on Thermophysical Properties, Thessaloniki, Greece, August 28‐September 1, 2011 – Poster

18) J. M. P. França, S. I. C. Vieira, S. M. Sohel Murshed, M. J. V. Lourenço and C. A. Nieto de Castro, “Thermal conductivity of [C4mim][Tf2N] and [C2mim][EtSO4] and their IoNanofluids with carbon nanotubes”, 19th European Conference on Thermophysical Properties, Thessaloniki, Greece, August 28‐September 1, 2011 – Oral

19) E. Langa, A. P. C. Ribeiro, F. J. V. Santos, M. J. V. Lourenço, C. A. Nieto de Castro, M. Soledade C. S. Santos and Ana M. Mainard, “Thermophysical Properties of [C6mim][Tf2N]”, 19th European Conference on Thermophysical Properties, Thessaloniki, Greece, August 28‐September 1, 2011 – Oral

20) C. A. Nieto de Castro, J. M. P. França, “Effect of water on the thermal conductivity of ionic liquids – a surprising result?”, 11th Meeting of the International Association for Transport Properties, Santa Beach Hotel, Aghia Triada, Thessaloniki, Greece September 1 - 2, 2011 – Oral

21) C. A. Nieto de Castro, M. J. V. Lourenço, S. M. Sohel Murshed, S. I. Vieira, J. M. França, C. S. Queirós, A. P. Ribeiro, “IoNanofluids: New generation of heat transfer fluids for thermal efficiency design”, EUROMAT 2011 – Symposium C51 - Sustainable Processes in Ionic Liquids and Molten Salts for Materials, Montpellier, France, 12-15 September 2011 – Oral

22) C. A. Nieto de Castro, “Ionic Liquids in Refrigeration: Trivial or Challenging?”, International Seminar on Energy Engineering, Air-Conditioning and Refrigeration, Tarragona, Spain, 10th November 2011 – Invited lecture.

23) C. A. Nieto de Castro, “Doctoral Education at FCUL – Actual and Future Trends”, Workshop on Doctoral Education, CEICS, 9 November 2011, Tarragona, Spain - Invited lecture.

24) R. Ayouchi, S. Bhattacharyya, P. Sanguino , A. Lueker, U. Mardolcar, L.V. Melo, R. Schwarz, R. Rai , Bdikin, I. Condoo, A.L. Kholkin, “PLD growth of lead-free ferroelectric materials: effect of background oxygen partial pressure”, E-MRS 2011 SPRING MEETING, IUMRS ICAM 2011 &mE-MRS / MRS BILATERAL CONFERENCE on ENERGY, Nice, France, May 9-13, 2011 – Oral

25) R. Schwarz, S. Bhattacharyya, R. Ayouchi, M. Leal, U. Mardolcar, R. Rai and A. Kholkin, “Lead-free ferroelectric films grown by PLD”, CETC2011 - Conference on Electronics Telecommunications and Computers, ISEL, Lisboa, Portugal, November 24-25, 2011 - Oral

26) V. Livramento, D. Nunes, J.B. Correia, P.A. Carvalho, R. Mateus, U. Mardolcar, Kotaro Hanada1, Marcin Rosiński2, N. Shohoji, H., Fernandes, C. Silva, and E. Alves, "Production and characterisation of W-Ta short fibre composites”, Presentation talk MAT-W&WALLOYS Project, Activity 2 - Structural Materials Development - WP-2011, Max-Planck Institute, Garching, Feb 2011 – Oral


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27) M. Guedes, U. V. Mardolcar, J.M.F. Ferreira, A.C. Ferro, “A Study on the kinetics of copper aluminate formation from solid-state reaction between alumina and copper oxide”, VI International Materials Symposium MATERIAIS, Guimarães, Portugal, 18-20 April 2011 - poster

28) Ângela A. F. Santos, João F. C. C. Silva, Maria Luisa C. J. Moita, Isabel M. S. Lampreia, “Chemical activities in aqueous mixtures of 1-propoxypropan-2-ol at 283.15 K”, 25th European Symposium on Applied Thermodynamics, held in St. Petersburg, Russia, June 24-27, 2011. Poster

29) Isabel M. S. Lampreia, Ângela F. Santos, João Carlos R. Reis, A. O. Figueiras, Maria Luisa C. J. Moita, Lídia M. V. Pinheiro, “Ultrasonic speeds and isentropic functions of aqueous mixtures of 1-propoxypropan-2-ol from 283.15 to 303.15 K”, 25th European Symposium on Applied Thermodynamics, held in St. Petersburg, Russia, June 24-27, 2011. Poster

Solid State Chemistry and Electrochemistry 30) I. M. Peres, F. M. Costa, M. E. Jardim.Spectroscopic Portraiture: a Case Study in the Early Years of

the University of Lisbon. Conferência Internacional: History of European Universities. Challenges and transformations, Lisboa, Abril de 2011. http://centenario.ul.pt/conferencias. Oral

31) Incorporation of N in TiO2 films grown by DC- reactive magnetron sputtering. S. Sério, M. E. Melo Jorge, Y. Nunes, N.P. Barradas, E. Alves, F. Munnik. 20th International Conference on Ion Beam Analysis, 10-15 April, 2011 Itapema, SC – Brazil. Poster

32) I. M. Peres, M. L. Carvalho, A. Gomes, F. M. Costa, M. E. Jardim. Identification of old photographic processes by non destructive physical methodologies. Workshop: Physical and Chemical Analytical Techniques in Cultural Heritage, Lisboa, 1 e 2 de Junho de 2011. http://www.ciul.ul.pt/~luisa/QuimFisMat/PosterF.pdf . Poster

33) I. M. Peres, M. L. Carvalho, A. Gomes, F. M. Costa, M. E. Jardim. Identification of historical photographic processes by non destructive physical methodologies. 11th Iberian Joint Meeting on Atomic and Molecular Physics, Coimbra, 19 a 22 de Junho de 2011. http://iber2011.fis.uc.pt/program.php . Poster

34) M.M. Cruz, M. D. Carvalho, L. P. Ferreira, S. Rocha, G. Evans, M.Godinho, Nanoparticules de nitrures de fer”, Groupe Francophone de Spectrométrie Mössbauer, GFSM 2011, 18-20 Mai 2011, Strasbourg, France. Poster

35) C.O. Soares, A.B. Costa, M.D. Carvalho, A. Gomes, M.E. Melo Jorge, M.I.da Silva Pereira. Materiais de Eléctrodo para Células de Combustível. 1º Encontro dos alunos de doutoramento do DQB-FCUL, Lisboa, Portugal, Junho de 2011. Poster

36) I. M. Peres. Fotografia Científica Histórica: Instrumentação e Processos Físicos e Químicos. Ciência QB – 1º Encontro dos Alunos de Doutoramento do DQB – FCUL, Lisboa, 7 de Junho de 2011. http://www.dqb.fc.ul.pt/eventos/2011_06_cienciaqb.php . Oral

37) L. Alvarez, O. C. Monteiro, M. H. Mendonça. Degradação Fotocatalítica de Corantes Através de Catalisadores Nanocristalinos com Estrutura do Tipo Espinela. 1º Encontro dos alunos de doutoramento do DQB-FCUL, Lisboa, Portugal, Junho de 2011

38) S. Carvalho, M. E. Jardim, F. M. Costa. Photography as chemical enquiry. The Lumière brothers’ quest for organic developers. Conference of the Division of History of Science and Technology, International Union of History and Philosophy of Science: Renouveler le patrimoine de la chimie au XXIe siècle :Échanges et débats sur la conservation, la présentation etl’utilisation des sources, des sites et des objets de la chimie,Paris, 21-24 de Junho de 2011. http://www.chmc2011.fr/ ; http://chmc2011.fr/IMG/pdf/CHMC-_e-Booklet_of_Abstracts.pdf . Oral

http://centenario.ul.pt/conferencias

http://iber2011.fis.uc.pt/program.php

http://www.dqb.fc.ul.pt/eventos/2011_06_cienciaqb.php

http://chmc2011.fr/IMG/pdf/CHMC-_e-Booklet_of_Abstracts.pdf


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39) S. Sério, A. B. Costa, Y. Nunes, M. I. Silva Pereira, M. E. Melo Jorge. Novel strategy of oxide electrodes preparation for removal of metallic ions from solution. XXXII Reunión del Grupo de Electroquímica, Murcia, 6 – 9 Septiembre 2011. Poster

40) A.B. Costa, C.O. Soares, A. Gomes, M.D. Carvalho, M.E. Melo Jorge, M.I.da Silva Pereira. Effect of the partial replacement of Ni by Cu on the electrochemical behavior of LaNiO3 oxide electrodes. XXXII Reunión del Grupo de Electroquímica de la Real Sociedad Española de Química, XIII Encontro Ibérico de Electroquímica Murcia, Espanha, Septiembre 2011, Abstract P40, pp.170. Poster

41) T. Frade, M. E. Melo Jorge, M. I. da Silva Pereira, A. Gomes, R. Pereiro, B. Fernández. Preparation and Characterization of ZnO-TiO2 Nanostrutured Composites to be Applied on Ibuprofen Photoelectrodegradation. XXXII Reunión del Grupo de Electroquímica, Murcia, 6 – 9 Septiembre 2011. Oral

42) C.O. Soares, M.D. Carvalho, M.E. Melo Jorge, A.Gomes, M.I. da Silva Pereira. Improvement of the electrocatalytic activity of LaNiO3 by the addition of Pt-Ru nanoparticles. XXXII Reunión del Grupo de Electroquímica de la Real Sociedad Española de Química, XIII Encontro Ibérico de Electroqúimica Murcia, Espanha, Septiembre 2011, Abstract E3C1, pp.96. Oral

43) S. Sério, G. Martins, Y. Nunes, M. E. Melo Jorge. Structural and optical properties of WO3 thin films prepared by DC- reactive magnetron sputtering. The "fifth international Conference on Innovations in Thin Films Processing and Characterisation, ITFPC 2011 and the second edition of "Magnetrons, Ion beam processing & Arc Technologies European Conference" MIATEC 2011, Nancy, França, 14-17 November, 2011. Poster

44) J. C. Coelho, C. Oliveira, M.D. Carvalho, I. Fonseca, A eficiência das técnicas electroquímicas na remoção de cloretos em amostras de uma bala de canhão de um naufrágio do séc. XVIII”, 6as Jornadas de Corrosão e Protecção de Materiais, Lisboa 10 Novembro 2011. Poster

45) S. Sério, A. B. Costa, Y. Nunes, L. Ciríaco, M. J. Pacheco, A. Lopes, M.I. Pereira, M.E. Melo Jorge. Perovskite thin film electrodes for environmental applications produced by RF-Magnetron Sputtering. Simpósio 2011 Transferência de Conhecimento e Tecnologia, Universidade da Beira Interior, Covilhã, 15-16 Dezembro, 2011. Oral

46) B. Barrocas, O. C. Monteiro, M. E. Melo Jorge, S. Sério. Nanocrystalline TiO2 films prepared by sputtering for Rhodamine 6G photodegradation: catalytic efficiency, photo stability and reusability studies. Simpósio 2011 Transferência de Conhecimento e Tecnologia, Universidade da Beira Interior, Covilhã, 15-16 Dezembro, 2011. Oral

47) D. Santos, M.J. Pacheco, A. Gomes, A. Lopes, L. Ciríaco. Electrochemical degradation of clofibric acid at different anode materials, Simpósio 2011 - Transferência de Conhecimento e Tecnologia, Universidade da Beira Interior, Covilhã, 15-16 Dezembro, 2011. Oral

48) C.O. Soares, R.A. Silva, M. D. Carvalho, M.E. Melo Jorge, A. Gomes, C.M. Rangel, M.I. da Silva Pereira. Effect of the oxide loading on the surface characteristics of LaNiO3 oxide coated electrodes. HYPOTHESIS IX, Hydrogen Power Theoretical And Engineering Solutions International Symposium, San José (Costa Rica) December 2011, Abstract HYP-079, pg. 27. Oral

49) S. Sério, A. B. Costa, Y. Nunes, M. I. Silva Pereira, M. E. Melo Jorge. Manganites films prepared by RF- magnetron sputtering using nanosized powder compacted targets. The fifth international Conference on Innovations in Thin Films Processing and Characterisation ITFPC 2011 and the second edition of "Magnetrons, Ion beam processing & Arc Technologies European Conference" MIATEC 2011, Nancy, França, 14-17 November, 2011. Oral


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Organic and Organometallic Chemistry 50) Paula M. Marcos, Filipa A. Teixeira, Carla S. Proença, Manuel A. P. Segurado, José R. Ascenso,

“Synthesis and complexation of spherical, tetrahedrical and planar anions by p-tert-Butyldihomooxacalix[4]arene diphenylurea derivative”, 11th International Conference on Calixarenes, ICIQ, Tarragona, Espanha, 26 a 29 de Junho de 2011.

51) Paula M. Marcos, Filipa A. Teixeira, Manuel A. P. Segurado, José R. Ascenso, “Bidentate phenylurea derivative of p-tert-Butyldihomooxacalix[4]arene: synthesis and anion complexation”, VI International Symposium on Macrocyclic and Supramolecular Chemistry, Universidade de Sussex, Brighton, Inglaterra, 3 a 7 de Julho de 2011.

52) M Helena Garcia, M. Paula Robalo, Maria J. Brito, "New piano-stool ruthenium(II) complexesbearing 1-butylimidazole heteroaromatic ligand", XIX EuCOMC 19th EuCheMS International Conference on Organometallic Chemistry, Toulouse, France, July 3-7, 2011 (Abs. P348)

53) Andreia Valente, Maria Helena Garcia, Tiago J.L. Silva, Jürgen Heck,“Synthesis and NLO properties of new Fe(II) and Ru(II) Cp-monocyclopentadieny complexesl”, XIX EuCOMC 19th EuCheMS International Conference on Organometallic Chemistry, Toulouse, France, July 3-7, 2011 (Abs. P390)

54) M. Paula Robalo, Cristina Jacob, M. Helena Garcia, "New iron(II) complexes with terpyridene ligands as versatile chromophores for NLO", XIX EuCOMC 19th EuCheMS International Conference on Organometallic Chemistry, Toulouse, France, July 3-7, 2011 (Abs. P399)

55) Tiago J. L. Silva, P. J. G. Mendes , M.H. Garcia, J. Heck, " Metal acetylides for nonlinear optics: first hyperpolarizabilities of Fe(II), Ru(II) and Ni(II) bearing nitro substituted thienyl chromophores", XIX EuCOMC 19th EuCheMS International Conference on Organometallic Chemistry, Toulouse, France, July 3-7, 2011 (Abs. P195)

56) J. Ramalho, P. Mendes, T. Silva, A. Carvalho, M. H. Garcia, A. Santos,. “Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study”, Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 261

57) P. Mendes, T. Silva, J. Ramalho, A. Carvalho, M. Garcia, A. Santos, “DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes”, Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 229

58) T. J. L. Silva, Paulo J. G. Mendes, M. H. Garcia, J. P. Prates Ramalho, A.J. Palace Carvalho,"Organometallic Complexes for Non-Linear Optical Switching: DFT Evaluation of the B3LYP, CAM-B3LYP and M06 Functionals”, Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 061

59) F. C. Santos, O. L. Rojas, F. Santos, R. F. M. de Almeida, M. H. Garcia, A. I. Tomaz, ”DNA as a potential biological target for new ruthenium(II) complexes” 4th European Conference on Chemistry for Life Sciences (4ECCLS), Poster 129, Budapeste, Hungria; 31.Ago – 3.Set. 2011

60) O. L. Rojas, F. C. Santos, M. José Brito, F. Marques, M. P. Robalo, R. F. M. de Almeida, M. H. Garcia, A. I. Tomaz, ”New ruthenium(II) polypyridyl complexes as potential anti-tumor agents: synthesis, characterization and anti-proliferative activity”, 4th European Conference on Chemistry for Life Sciences (4ECCLS) , Poster 126, Budapeste, Hungria, 31.Ago – 3.Set. 2011

61) N. Butenko, A. I. Tomaz, J. P. Pinheiro, J. Costa Pessoa, I. Cavaco,”DNA-cleavage activity of VIVO(acac)2 and derivatives”, 4th European Conference on Chemistry for Life Sciences (4ECCLS), Poster 116, Budapeste, Hungria, 31.Ago – 3.Set. 2011


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62) J. Costa Pessoa, E. Cobbina, S. Mahtab, G. Gonçalves, I. Tomaz, T. Kiss, T. Jakusch, E. Enyedy, I. Correia “Evaluation of the binding of insulin mimetic oxovanadium(IV) compounds to human serum albumin”, 4th European Conference on Chemistry for Life Sciences (4ECCLS) , Poster 118, Budapeste, Hungria, 31.Ago – 3.Set. 2011

63) J. Costa Pessoa, E. Cobbina, S. Mahtab, G. Gonçalves, G. Justino, I. Tomaz,I. Correia, T. Kiss, T. Jakusch, E. Enyedy, V. Moreno, E. Garriba "Interaction of Vanadium complexes with serum proteins" 11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11), OC-23, Barcelona, Espanha – 2-6.Dez. 2011

64) Bruno Demoro, Rodrigo F. M. de Almeida, Fernanda Marques, Cynthia Sarniguet, Lucía Otero, João Costa Pessoa, Dinorah Gambino, Ana Isabel Tomaz, “Ruthenium(II) binuclear thiosemicarbazone compounds as potential anti-tumor agents: activity and serum protein binding” 11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11),P141, Barcelona, Espanha – 2-6.Dez. 2011

65) Filipa Santos, Oscar Rojas, Fernando Santos, Rodrigo Almeida, M. Helena Garcia, A. Isabel Tomaz ”DNA as a potential biological target for Ru(II) polypyridyl antitumor complexes”,11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11),P-118, Barcelona, Espanha – 2-6.Dez. 2011

66) Oscar Rojas, Filipa Santos, M. José Brito, Fernanda Marques, M. Paula Robalo, Rodrigo Almeida, M. Helena Garcia, A. Isabel Tomaz, “New antitumor complexes with the ‘RuII(bpy)2’ core: synthesis, characterization, anti-proliferative activity and interaction with human albumin” 11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11),P111, Barcelona, Espanha – 2-6.Dez.2011

67) Cristina P. Matos, Andreia Valente, Fernanda Marques, Pedro Adão, João Costa Pessoa, M. H. Garcia, Ana Isabel Tomaz, “New ruthenium tridentate amino-phenolate complexes: characterization and study of their biological activity” 11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11), P76, Barcelona, Espanha – 2-6.Dez. 2011

68) T. S. Morais, M.H. Garcia, A. I. Tomaz, F. Marques, M.P. Robalo, P.J.A. Madeira ”New Ruthenium II cyclopentadienyl compounds: cytotoxicity and protein binding”,11th International Symposium on Applied Bioinorganic Chemistry (ISABC 11),P83, Barcelona, Espanha – 2-6.Dez. 2011

69) A.I. Tomaz, “Interactions of metal complexes with serum proteins” Topicos Actuales de Quimica Bioinorganica Faculdade de Química, Universidade de la Republica, Montevideo, Uruguai ,11 Novembro 2011 – Invited

70) A. I. Tomaz, “EPR spectroscopy of transition metal complexes” seminário convidado no âmbito do curso Modern Methods of Structure Elucidation MMSE 2011 CQE-IST/UTL, Lisboa 14 18.Novembro.2011

71) João Costa Pessoa, Enoch Cobbinna, Sameena Mehtab, Gisela Goncalves, Isabel Tomaz, Tamas Kiss, Tamas Jakusch, Eva Enyedy “Binding of insulin mimetic oxovanadium(IV) compounds to human serum albumin”, 4th European Conference on Chemistry for Life Sciences (4ECCLS) , Poster 118, Budapeste, Hungria, 31.Ago – 3.Set. 2011

Analytical and Environmental Chemistry (Electroanalytical Chemistry)

72) D. M. Silveira, P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Development

of metrological models for the quantitative or semiquantitative GC-MS assessment of the compliance of tear gas weapons with legislation”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011

73) A. Arias, C. Oliveira, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Development of a detailed measurement model for the assessment of atmospheric aerosols water soluble fraction by Ion


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Chromatography”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011

74) A. Silva, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Detailed Evaluation of the Uncertainty for the Determination of Chemical Oxygen Demand in wastewater”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011

75) B. Anes, M. F. G.F.C. Camões, R. J.N. Bettencourt da Silva, “Chemical Oxygen Demand - evaluation of interferences and measurement uncertainty”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011

76) R. J. N. Bettencourt da Silva, P. M. V. B. F. Dias, M. F. G. F. C. Camões, Multivariate Analysis of Pesticide Residues in Foodstuffs of Plant Origin – Selection of Representative Analytes, EUROanalysis16 “Challenges in Modern Analytical Chemistry”, Belgrade, 11-15 September 2011

77) P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, J. Aires-de-Sousa, A. M. F. M. B. R. Monteiro, A. M. D. Carvalho, C. M. F. S. Borges, “New approach for arson detection with a metrological evaluation”, 19th IAFS (International Association of Forensic Sciences) World Meeting, Funchal, 14-17 Setembro de 2011.

78) D. M. Silveira, P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Development of an analytical method and metrological model for the qualitative and quantitative analysis of tear-gas weapons”, 19th IAFS (International Association of Forensic Sciences) World Meeting, Funchal, 14-17 Setembro de 2011

79) H. A. Q. Carapinha, P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, M. J. de Matos, “Development of a statistically sound strategy for the identification of explosive residues by HPLC”, 19th IAFS (International Association of Forensic Sciences) World Meeting, Funchal, 14-17 Setembro de 2011

80) A. Viana Silva, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Optimization of the determination of chemical oxygen demand in wastewaters”, Workshop “Key quality assurance challenges for analytical measurements”, Moscovo, 23-24 Maio 2011

81) R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, “Comparability of Measurement Results for Pesticide residues in Foodstuffs”, Workshop “Key quality assurance challenges for analytical measurements”, Moscovo, 23-24 Maio 2011

82) R. Bettencourt da Silva, “Uncertainty and metrological traceability”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011 (lição convidada).

83) P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, J. Aires-de-Sousa, A. M. F. M. B. R. Monteiro, A. M. D. Carvalho, Carlos M. F. S. Borges, “Metrological assessment of internal standard technique for quality control of GC-MS determinations for arson detection”, Eurachem/CITAC workshop “Recent developments in measurement uncertainty”, Lisboa, 6-7 de Junho 2011

84) A. Arias, R. J. N. Bettencourt da Silva, C. Oliveira, M. F. G. F. C. Camões, "Detailed Measurement Model for the Assessment of Atmospheric Aerosols Water Soluble Fraction” EUROanalysis16 “Challenges in Modern Analytical Chemistry”, Belgrade, 11-15 September 201

85) R. Bettencourt da Silva “How important can pragmatic measurement uncertainty evaluations be?” (0,5 h), “Université libre de Bruxelles”, Bruxelas, 22 de Março de 2011

86) R. Bettencourt da Silva, "Introduction to Measurement Uncertainty", Mestrado "Erasmus Mundus” intitulado “European Master in Quality in Analytical Laboratories (EMQAL)" no ano lectivo 2010/11, Barcelona, Espanha, 21-24 de Fevereiro de 2011 (10h)

87) R. Bettencourt da Silva, " Uncertainty Measurement in Chemical Tests", Mestrado "Erasmus Mundus” intitulado “European Master in Quality in Analytical Laboratories (EMQAL)" no ano lectivo 2010/11, Barcelona, Espanha, 28 de Fevereiro a 3 de Março de 2011 (10h)

88) M. F. G. F. C. Camões - Invited Lecture- Doctoral Programme, May 2011- Univ Ljubljana-Slovenia 89) M. F. G. F. C. Camões - Invited Lecture-, May 2011- Univ Maribor- Slovenia


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90) P. A. S. Salgueiro, R. J. N. Bettencourt da Silva, J. M. Aires de Sousa, A. M. F. M. B. R. Monteiro, A. M. D. Carvalho, C. M. F. S. Borges, “Validação metrológica de técnica de padrão interno desenvolvida para a detecção de acelerantes de combustão em resíduos de incêndios por GC-MS”, 4º Encontro Nacional da SPMet, “Metrologia – Suporte da Competitividade na Indústria”, Oeiras, 11 de Novembro de 2011

91) D. M. Silveira, R. J. N. Bettencourt da Silva, M. F. G. F. C. Camões, P. A. S. Salgueiro, “Desenvolvimento de modelos metrológicos para a avaliação quantitativa e semi-quantitativa, por GC-MS, da legalidade de aerossóis de auto-defesa”, 4º Encontro Nacional da SPMet, “Metrologia – Suporte da Competitividade na Indústria”, Oeiras, 11 de Novembro de 2011

92) A. Arias, R. J. N. Bettencourt da Silva, C. Oliveira, M. F. G. F. C. Camões, “Desenvolvimento de modelos metrológicos detalhados da determinação da fracção iónica solúvel em água de aerossóis atmosféricos”, 4º Encontro Nacional da SPMet, “Metrologia – Suporte da Competitividade na Indústria”, Oeiras, 11 de Novembro de 2011

93) R. Bettencourt da Silva, "Ferramentas de controlo da qualidade analítica" (7 h), Lisboa, Infarmed, 25 de Janeiro 2011

94) R. Bettencourt da Silva, “Avaliação da incerteza da medição em Análises Químicas”, Curso de Mestrado de Controlo de Qualidade e Toxicologia de Alimentos da Faculdade de Farmácia da Universidade de Lisboa em 19 de Maio de 2011


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Annex 2 – Deliverables

Planned (Strategic Plan 2011)

Result

A -Publications

Books 4 9

Papers in international journals 60 55

Papers in national journals 3 10

B – Communications

Communications in international meetings 70 75

Communications in national meetings 10 19

C - Reports 16 11

D - Organization of seminars and conferences 5 9

E - Advanced training

PhD theses 0 2

Master theses 11 7

Others 15 9

F – Models 0 0

G – Software/Software Data Files 2 7

H - Pilot plants 0 0

I – Prototypes 1 6

J – Patents 1 1


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Annex 3 – Criteria for internal funding distribution (approved in 17-07-2008) CCMM decided to implement in 2008 a new form of Pluriannual Funding of FCT, based in what is commonly used in Research Centres/Associated Laboratories classified as Very Good/Excellent. The distribution is made by constructing an indicator based in the accumulated points by each group, during the preceding 3 years (Ex: For 2012, the years 2009-2011 are calculated). This indicator is based in all the deliverables of each group, including management and training activities.

OU

TP

UT

S

ITEM POINTS

PhD Thesis 10

MSc Thesis 5

Papers SCI 10

Books (National Editor) 5

Books (International Editor) 10

Book Chapters ( Excluding Proceedings) 5

National Patents 4

International Patents 8

Proceedings (in book - SCI) 10

Papers in non-SCI Journals 5

Conferences - Communications Poster Oral

Invited Plenary/Keynote

Organization Chairperson (International Conference) Chairperson (International Workshop)

1 2 3 5 3

10 5

INP

UT

S

Projects: Coordination (PI) - Funded

Participation - Funded

Submitted (PI) not funded (rated ≥ Good)

Participation in European or International Networks

10

5

5

3

Technology licencing (patent, intellectual property) >25 k€ 15

Start-up/spin-off ( 3 steps) Planning

Pre-company

Registered Company

With Risk Capital

10

15

25

+ 5

Awards

Special Mention

10

5

Members de Editorial/Advisory Board- journals SCI 5

Centre

Management

Member of Directory Board 4

Scientific Coordinator 10

Training MSc Course Coordination 5

Doctoral Course Coordination 5


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Results for the Periods 2005-07; 2006-08; 2007-09 and 2008-10

Note: The areas have different research groups. PCT area has Thermodynamics and Transport Properties of Fluids and Mixtures (TPTFM), Solution Chemistry (SC) and Molecular Simulation (SM); SSCE has two groups, Inorganic Materials and Electrochemistry (MIE) and Corrosion and Electrochemical Sensors (CSE); OOC has two groups, Macrocyclic and Supramolecular Chemistry (QMS) and Organometallic and Bio-Organometallic Chemistry (QOB).

Total

PCT (QFT) SSCE (QEES)

OOC (QOO) AEC (QAA)

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