INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING

&

EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING

12TH

25TH

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Edited by

Krist V. Gernaey, Jakob K. Huusom and Rafiqul Gani

Department of Chemical and Biochemical Engineering Technical University of Denmark DK-2800 Lyngby, Denmark

PART B

COMPUTER-AIDED CHEMICAL ENGINEERING, 37

INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING AND

EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING

25TH

12TH

Elsevier Radarweg 29, PO Box 211, 1000 AE Amsterdam, The Netherlands The Boulevard, Langford Lane, Kidlington, Oxford OX5 1B, UK

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Contents

Contributed Papers T-3: Cyber-Infrastructure, Informatics and Intelligent SystemsLife cycle simulation for a process plant based on a two-dimensionalco-simulation approachMathias Oppelt, Gerrit Wolf, Leon Urbas 935On the process of building a process systems engineering ontology using a semi-automatic construction approachCanan Dombayci, Javier Farreres, Horacio Rodríguez, Edrisi Muñoz,Elisabet Capón-García, Antonio Espuña, Moisès Graells 941Graphical processing unit (GPU) accelerated solution of multi-dimensional population balances using high resolution finite volume algorithmBotond Szilagyi, Zoltan K. Nagy 947Development of computer aided modelling templates for model re-usein chemical and biochemical process and product design: import and export of modelsMarina Fedorova, Gregor Tolksdorf, Sandra Fillinger, Günter Wozny,Mauricio Sales-Cruz, Gürkan Sin, Rafiqul Gani 953BiOnto: An Ontology for biomass and biorefining technologiesNikolaos Trokanas, Madeleine Bussemaker, Eirini Velliou, Hella Tokos, Franjo Cecelja 959Linking process, electrical and logical connectivity for supported fault diagnosisDavid Dorantes Romero, Tone-Grete Graven, Nina F. Thornhill 965An interactive framework for building and analysing models of urban energy systemsK. Kuriyan 971Model-based analysis of waste management systems through a natural language approachVassilis Magioglou, Elisabet Capon-García, Sara Badr, Antonis Kokossis 977

vi Contents

Enterprise-wide scheduling framework supported by knowledge managementElisabet Capón-García, Edrisi Muñoz, José M. Laínez-Aguirre,Antonio Espuña, Luis Puigjaner 983Knowledge management to support the integration of scheduling and supply chain planning using Lagrangian decompositionEdrisi Muñoz, Elisabet Capón-García, Jose M. Laínez-Aguirre,Antonio Espuña, Luis Puigjaner 989An ontological approach to integration of planning and scheduling activities in batch process industriesMarcela Vegetti, Gabriela Henning 995Constructing an ontology for physical-chemical processesHeinz A Preisig 1001Contributed Papers T-4: Process and Product Synthesis-DesignImproved design strategies for flexible hydrogen networksChuei-Tin Chang, Che-Chi Kuo 1007An integrated reactive distillation process for biodiesel productionEduardo S. Perez-Cisneros, Ricardo Morales-Rodriguez, Mauricio Sales-Cruz, Tomás Viveros-García, Ricardo Lobo-Oehmichen 1013A sequential algorithm for the rigorous design of thermally coupled distillation sequencesJosé A. Caballero, Juan A. Reyes-Labarta, Ignacio E. Grossmann 1019Discovery of new zeolites for H2S removal through multi-scalesystems engineeringTingting Liu, Eric L. First, M. M. Faruque Hasan, Christodoulos A. Floudas 1025Optimization of a fusel oil separation system using a dividing wall columnJosé de Jesús Mendoza – Pedroza, Juan Gabriel Segovia – Hernández, Álvaro Orjuela – Londoño, Salvador Hernández 1031Silane production through reactive distillation with intermediate condensersJ. Rafael Alcántara – Avila, Hugo Alberto Sillas – Delgado, Juan Gabriel Segovia – Hernández, Fernando I. Gómez – Castro, Jorge A. Cervantes - Jauregui 1037Optimal production of furfural and DMF from algae and switchgrassMariano Martín, Ignacio E. Grossmann 1043CO2 as feedstock: A new pathway to syngasFlavio Manenti 1049

Contents vii

Design and optimization of intensified non-sharp distillation configurationsC. E. Torres Ortega, K. Stricker, M. Errico, B.-G. Rong 1055Deterministic global optimization of multistage melt crystallization processes in hydroformylationChristian Kunde, Achim Kienle 1061Design and economic evaluation of alternatives to effluents treatment on biodiesel production from soybean oil and palm oilAndré F. Young, Fernando L. P. Pessoa, Eduardo M. Queiroz 1067Synthesis of transcritical ORC-integrated heat exchanger networks for waste heat recoveryCheng-Liang Chen, Po-Yi Li, Hui-Chu Chen, Jui-Yuan Lee 1073Efficiency comparison of different design schemes of reactive distillation process for ethyl lactate production from fermentation-derived magnesium lactateBoonpradab Dangpradab, Panarat Rattanaphanee 1079Tailor-made green diesel blends design using a decomposition-basedcomputer-aided approachLi Yee Phoon, Haslenda Hashim, Ramli Mat, Azizul Azri Mustaffa 1085A mathematical programming targeting method to select treatment technologies ahead of designAthanassios Nikolakopoulos, Antonis Kokossis 1091Optimal structure synthesis of ternary distillation systemHiroshi Takase, Shinji Hasebe 1097Optimization and analysis of chemical synthesis routes for the production of biofuelsDouglas Allan, W. Alex Marvin, Srinivas Rangarajan, Prodromos Daoutidis 1103Design and economic evaluation of coal to synthetic natural gas (SNG) processBor-Yih Yu, I-Lung Chien 1109Water networks synthesis for industrial parks involving inter-plantallocationLin-lin Liu, Jian Wang, Jian-ping Li, Jian Du, Feng-lin Yang 1115Energy-saving design and control of a hybrid extraction/distillation system for the separation of pyridine and waterYi-Chun Chen, I-Lung Chien 1121Alternative hybrid liquid-liquid and distillation sequences for the biobutanol separationM. Errico, E. Sanchez-Ramirez, J. J. Quiroz-Ramìrez, J. G. Segovia-Hernández, B.-G. Rong 1127

viii Contents

Integrated product and process design for the optimization of mayonnaise creaminessArend Dubbelboer, Jo Janssen, Ardjan Krijgsman, Edwin Zondervan, Jan Meuldijk 1133Synthesis of indirect work exchanger network based on transshipment modelJian Du, Yu Zhuang, Lin-lin Liu, Ji-long Li, Jie Fan, Qing-wei Meng 1139Development of sustainable CO2 conversion processes for the methanol productionKosan Roh, Tuan B. H. Nguyen, Uthaiporn Suriyapraphadilok, Jay H. Lee, Rafiqul Gani 1145Optimal design of algae biorefinery processing networks for the production of protein, ethanol and biodieselPeam Cheali, Anthony Vivion, Krist V. Gernaey, Gürkan Sin 1151Synthetic methane from CO2: Dynamic optimization of the Sabatier process for power-to-gas applicationsAli El Sibai, Liisa Rihko-Struckmann, Kai Sundmacher 1157Inter-process heat integration by coordination among agent systems for heat exchanger network designNaoki KIMURA, Tetsuo KAYA, Shintarro MIYAMOTO, Yoshifumi TSUGE 1163Design and synthesis of batch processing plants: A consideration of utility aspect and using a robust scheduling platformEsmael R. Seid, Thokozani Majozi 1169A novel approach for the identification of economic opportunities within the framework of a biorefineryA. I. Torres, I. Cybulska, C. J. Fang, M. H. Thomsen, J. E. Schmidt, G. Stephanopoulos 1175Integrated design and control of semicontinuous processes using mixed integer nonlinear dynamic optimizationVida Meidanshahi, Thomas A. Adams II 1181A computational platform for simulation, design and analysis of a poly(lactic) acid production process from different lignocellulosic rawmaterialsEduardo S. Pérez-Cisneros, Lourdes Avilés-Cabrera, Verónica Medina-Bañuelos, Mauricio Sales-Cruz, Alberto Ochoa-Tapia, TomásViveros-García, Ricardo Lobo-Ohemichen 1187Simultaneous design of desalination plants and distribution water networkSebastián Herrera, Luis A. Cisternas, Edelmira D. Gálvez 1193

Contents ix

Optimal design of microfluidic platforms for diffusion-based PCR for “one-pot” analysis of cellsJordan Crow, Luke E. K. Achenie, Chang Lu, Sai Ma, Despina Nelie Loufakis, Zhenning Cao, Yiwen Chang 1199A systematic methodology for optimal mixture design in an integrated biorefineryLik Yin Ng, Viknesh Adniappan, Nishanth G. Chemmangattuvalappil,Denny K. S. Ng 1205A systematic visual approach to ionic liquid design for carbon dioxide captureFah Keen Chong, Nishanth G. Chemmangattuvalappil, Dominic C. Y. Foo, Mert Atilhan, Fadwa T. Eljack 1211Intensification of C5 separation process by heat integration and thermalcouplingHsiao-Ching Hsu, San-Jang Wang, John Di-Yi Ou, David Shan Hill Wong 1217Conceptual design of post-combustion CO2 capture processes - packedcolumns and membrane technologiesMathias Leimbrink, Anna-Katharina Kunze, David Hellmann, Andrzej Górak, Mirko Skiborowski 1223Natural gas to liquid transportation fuels and olefins (GTL+C2_C4) Onur Onel, Alexander M. Niziolek, Christodoulos A. Floudas 1229Life-cycle assessment principles for the integrated product and process design of polymers from CO2

Niklas von der Assen, Mathias Lampe, Leonard Müller, André Bardow 1235Optimization-based methodology for wastewater treatment plant synthesis – a full scale retrofitting case studyHande Bozkurt, Krist V. Gernaey, Gürkan Sin 1241An integrated framework for controllability assessment and solvent selection in post-combustion CO2 capture processesTheodoros Damartzis, Athanasios I. Papadopoulos, Panos Seferlis 1247Using product driven process synthesis in the biorefineryAlexandra Kiskini, Edwin Zondervan, Peter Wierenga, Edwin Poiesz, Harry Gruppen 1253Integrating expanders into sub-ambient heat exchanger networksChao Fu, Truls Gundersen 1259Water free XTL processes: is it possible and at what cost?Xinying Liu, Bilal Patel, Diane Hildebrandt 1265

x Contents

Energy and yield evaluation of an alcohols and hydrocarbons production plant using Rh-based catalysts with different promotersJúlio C. C. Miranda, Gustavo H. S. F. Ponce, Harvey Arellano-Garcia,Rubens Maciel F., Maria R. Wolf M. 1271Computer-aided process analysis of an integrated biodiesel processes incorporating reactive distillation and organic solvent nanofiltrationKathrin Werth, Kolja Neumann, Mirko Skiborowski 1277A thermodynamic targeting approach for the synthesis of sustainable biorefineriesBilal Patel 1283A sustainability driven methodology for process synthesis in agro-food industryJochem Jonkman, Jacqueline M. Bloemhof, Jack G. A. J. van der Vorst, Albert van der Padt 1289Evaluation of dimethyl carbonate and ethylene glycol production from biomassChayanit Choomwattana, Aksornchan Chaianong, Worapon Kiatkittipong, Pichayapan Kongpanna, Suttichai Assabumrungrat 1295Simulation of carbon-dioxide-capture process using aqueous ammoniaAkrawin Jongpitisub, Kitipat Siemanond, Amr Henni 1301Energy efficient bioethanol purification by heat pump assisted extractive distillation Anton A. Kiss, Hao Luo, Costin Sorin Bildea 1307Process design of a multi-product lignocellulosic biorefineryAristide Giuliano, Massimo Poletto, Diego Barletta 1313MINLP optimization model for water/wastewater networks with multiple contaminantsKittichai Pungthong, Kitipat Siemanond 1319Design of separation processes with ionic liquidsWorawit Peng-noo, Kusuma Kulajanpeng, Rafiqul Gani, Uthaiporn Suriyapraphadilok 1325Systematic screening of fermentation products as future platform chemicals for biofuelsKristen Ulonska, Birgitta E. Ebert, Lars M. Blank, Alexander Mitsos, Jörn Viell 1331From fed-batch to continuous enzymatic biodiesel productionJason Price, Mathias Nordblad, John M. Woodley, Jakob K. Huusom 1337Feed flexibility of CH4 combined reforming for methanol productionBenjamín Cañete, Nélida B. Brignole, Carlos E. Gigola 1343

Contents xi

Process alternatives for second generation ethanol production from sugarcane bagasseFelipe F. Furlan, Roberto C. Giordano, Caliane B. B. Costa, Argimiro R. Secchi, John M. Woodley 1349Simulation study of heat transfer enhancement due to wall boiling condition in a microchannel reactor block for Fischer-TropschsynthesisKrishnadash S. Kshetrimayum, Park Seongho, Jong Ikhwan, NaJonggeol,Han Chonghun 1355CO2 vs biomass: Identification of environmentally beneficial processes for platform chemicals from renewable carbon sourcesAndré Sternberg, Holger Teichgräber, Philip Voll, André Bardow 1361Design and optimization of intensified quaternary Petlyuk configurationMassimiliano Errico, Pietro Pirellas, Ben-Guang Rong, Juan Gabriel Segovia-Hernández 1367Techno-economic analysis of power and hydrogen co-production by an IGCC plant with CO2 capture based on membrane technologyDaniele Sofia, Aristide Giuliano, Massimo Poletto, Diego Barletta 1373Synthesis of water treatment processes using mixed integer programmingMariya N. Koleva, Eleftheria M. Polykarpou, Songsong Liu, Craig A. Styan,Lazaros G. Papageorgiou 1379Viability of technologies for CO2 capture and reuse in a FPSO: Technical, economic and environmental analysisBruna C. S. Lima, Ofélia Q. F. Araújo, José L. de Medeiros,Cláudia R. V. Morgado 1385A superstructure-based framework for simultaneous process synthesis, heat integration, and utility plant designS. Murat Sen, James A. Dumesic, Christos T. Maravelias 1391Process design and optimization of integrated shale gas process for green chemicals productionChang He, Fengqi You 1397Value-added chemicals from microalgae: A sustainable process design using life cycle optimizationJian Gong, Fengqi You 1403The effect of charge composition on the optimal operational parameters of a batch extractive distillation processLaszlo Hegely, Peter Lang 1409

xii Contents

VPPD Lab -The chemical product simulatorSawitree Kalakul, Rehan Hussain, Nimir Elbashir, Rafiqul Gani 1415Synthesis of flexible heat exchanger networks integrated with reconfigurable control designLautaro Braccia, Patricio Luppi, Maximiliano García, Marta S. Basualdo 1421Computer-aided approach for designing solvents blend for herbal phytochemical extractionSiti Nuurul Huda Mohammad Azmin, Nor Alafiza Yunus, Azizul Azri Mustaffa, Sharifah Rafidah Wan Alwi, Lee Suan Chua 1427Evolutionary algorithm for de novo molecular design considering multi-dimensional constraintsRobert H. Herring III, Mario R. Eden 1433Data mining and regression algorithms for the development of a QSPR model relating solvent structure and ibuprofen crystal morphologyShounak Datta, Robert H. Herring III, Mario R. Eden 1439Designing reactants and products with properties dependent on both structuresVikrant A. Dev, Nishanth G. Chemmangattuvalappil, Mario R. Eden 1445Conceptual design of an internally heat-integrated reactive distillation columnbased on thermodynamic and hydraulic analysisZixin Lin, Weizhong An, Yawei Xu, Jianmin Zhu 1451Carbon capture and utilisation: Application of life cycle thinking to process designRosa Cuellar-Franca, Ioanna Dimitriou, Pelayo Garcia-Gutierrez,Rachael H. Elder, Ray W. K. Allen, Adisa Azapagic 1457Topology optimization for biocatalytic microreactor configurationsInês P. Rosinha, Krist V. Gernaey, John M. Woodley, Ulrich Krühne 1463Design of hybrid heat-integrated configuration for indirect reactive distillation processesKuo-Chun Weng, Hao-Yeh Lee 1469Optimization of ionic liquid recycling in Ionic Liquid-based Three Phase Partitioning processesEnrique Alvarez-Guerra, Angel Irabien 1475Optimization of the Integrated Gasification Combined Cycle Using Advanced Mathematical ModelsBongani Mvelase, Thokozani Majozi 1481

Contents xiii

Contributed Papers T-5: Process Dynamics, Control and MonitoringNonparametric soft sensor evaluation for industrial distillation plantAndrey Torgashov, Konstantin Zmeu 1487Comparing temperature difference control schemes for dividing-wall distillation columnsYang Yuan, Haisheng Chen, Jieping Yu, Kejin Huang 1493A decentralised multi-parametric model predictive control study for a domestic heat and power cogeneration systemNikolaos A. Diangelakis, Efstratios N. Pistikopoulos 1499A control strategy for periodic systems - application to the twin-column MCSGPMaria M. Papathanasiou, Fabian Steinebach, Guido Stroehlein,Thomas Müller-Späth, Ioana Nascu, Richard Oberdieck, MassimoMorbidelli, Athanasios Mantalaris, Efstratios N. Pistikopoulos 1505Design of multiparametric NCO-tracking controllers for linear dynamic systemsMuxin Sun, Benoît Chachuat, Efstratios N. Pistikopoulos 1511A performance-oriented robust framework for the online model-basedoptimization and control of (fed-) batch systemsFrancesco Rossi, Flavio Manenti, Gintaras V. Reklaitis, GuidoBuzzi-Ferraris 1517Raman-based advanced control of an absorption desorption systemErik Esche, David Müller, Michael Maiwald, Günter Wozny 1523A comparative study between neural networks (NN)-based and adaptive-PID controllers for the optimal bio-hydrogen gas production in microbial electrolysis cell reactorAzwar M. Yahya, Mohd A. Hussain, A. K. Abdul Wahab, M. F. Zanil 1529Reaction monitoring of cementing materials through multivariate techniques applied to in situ synchrotron X-ray diffraction dataAlessandra Taris, Massimiliano Grosso, Mariarosa Brundu, Vincenzo Guida, Alberto Viani 1535Multivariate fault isolation using lasso-based penalized discriminant analysisTe-Hui Kuang, Zhengbing Yan, Yuan Yao 1541Flexible operation of CO2 capture processes integrated with power plant using advanced control techniquesAna-Maria Cormos, Mihaela Vasile, Mircea-Vasile Cristea 1547Modified minimum variance approach for state and unknown input estimationYukteshwar Baranwal, Pushkar Ballal, Mani Bhushan 1553

xiv Contents

A new software development methodology for controllability analysis of forced circulation evaporator systemAfshin Sadrieh, Parisa A. Bahri 1559A nonlinear quasi-unknown input observer for the chemostat droop modelAlexander Schaum, Thomas Meurer 1565PAT for reactive crystallization process optimization for phosphorus recovery from sewage sludgeYi Liu, Haiyan Qu 1571Time-optimal operation of diafiltration processes in the presence of foulingMartin Jelemenský, Ayush Sharma, Radoslav Paulen, Miroslav Fikar 1577Supercritical gas recycle analysis for surge control of centrifugal compressorsSara Budinis, Nina F. Thornhill 1583Software sensors design and selection for the production of biodiesel from grease trap wastesEfrén Aguilar-Garnica, Juan P. García-Sandoval 1589Improving data reliability for process monitoring with fuzzy outlier detectionHarakhun Tanatavikorn, Yoshiyuki Yamashita 1595Inversion-based feedforward control design for the droop modelAlexander Schaum, Thomas Meurer 1601Effect of solvent content on controllability of extractive distillation columnsWagner B. Ramos, Marcella F. Figueirêdo, Karoline D. Brito,Romildo P. Brito 1607High purity, high recovery, multi-component methanol distillation controlIsuru A. Udugama, Tajammal Munir, Robert Kirkpatrick, Brent R. Young, Wei Yu 1613Implementation of model predictive control in industrial gasoline desulfurization processKornkrit Chiewchanchairat, Pornchai Bumroongsri, Veerayut Lersbamrungsuk, Amornchai Apornwichanop, Soorathep Kheawhom 1619Maximizing profit of semi batch autocatalytic esterification process in the presence of disturbance: application of cascaded-conditional based online dynamic optimizationFakhrony S. Rohman, Suhairi A. Sata, Norashid Aziz 1625

Contents xv

MIMO neural Wiener based model predictive control (NWMPC) for MTBE reactive distillation using simulated annealing- particle swarm optimization (SA-PSO)Muhamad N. Murat, Sudibyo, Norashid Aziz 1631A real time particle size control framework in non-isothermal antisolvent crystallization processesNavid Ghadipasha, Stefania Tronci, Roberto Baratti, Jose A. Romagnoli 1637Multivariable adaptive Lyapunov fuzzy controller for pH neutralisation processMohd F. Zanil, Mohd A. Hussain 1643Detection of changes in fouling behaviour by simultaneous monitoring of thermal and hydraulic performance of refinery heat exchangersEmilio Díaz-Bejarano, Francesco Coletti, Sandro Macchietto 1649Dosage of filter aids in the case of pure surface filtration – an optimal control approachMichael Kuhn, Heiko Briesen 1655Best of breed control of platinum precipitation reactorsRotimi Agbebi, Carl Sandrock 1661Multivariate analysis of industrial scale fermentation dataLisa Mears, Rasmus Nørregård, Stuart M. Stocks, Mads O. Albaek, Gürkan Sin, Krist V. Gernaey, Kris Villez 1667Model-based observation and design of crystal shapes via controlled growth-dissolution cyclesHolger Eisenschmidt, Naim Bajcinca, Kai Sundmacher 1673Adsorption based competitive purity control in crystallizationAkos Borsos, Zoltan K. Nagy 1679Stabilizing control for reactor/separator processes with gas and liquid recyclesHiroya Seki 1685Extended VRFT method for controller design of nonlinear systems based on block-oriented model structuresJyh-Cheng Jeng, Yi-Wei Lin, Min-Wei Lee 1691Linear or nonlinear? Comparing measures of nonlinearityMalik M. Tahiyat, M. A. A. Shoukat Choudhury 1697Model predictive control for the self-optimized operation in wastewater treatment plantsMario Francisco, Sigurd Skogestad, Pastora Vega 1703Off-line tube-based robust model predictive control for uncertain and highly exothermic polymerization processesPornchai Bumroongsri, Veerayut Lersbamrungsuk, Soorathep Kheawhom 1709

xvi Contents

Optimization based constrained unscented gaussian sum filterKrishna K. Kottakki, Sharad Bhartiya, Mani Bhushan 1715Systematic control structure evaluation of two-stage-riser fluidized catalytic pyrolysis processesZhihong Yuan, Ping Wang, Mario R. Eden 1721Novel data segmentation methods for data driven process analysesRajesh Paul, M. A. A. Shoukat Choudhury 1727Robust model predictive control strategy for LTV and LPV systems of the internal reforming solid oxide fuel cellNarissara Chatrattanawet, Soorathep Kheawhom, Amornchai Arpornwichanop 1733Plantwide predictive monitoring of sulfur emissions in tail gas treatment unitsEva M. Speelmanns, Francesco Rossi, Andres R. Leon-Garzon, Flavio Manenti 1739Robust control of industrial propylene-propane fractionation processCristian Patrascioiu, Nicolae Paraschiv, Anh C. Minh, MarianPopescu 1745Improved optimization-based design of PID controllers using exact gradientsChriss Grimholt, Sigurd Skogestad 1751Enhancing xylitol bio-production by an optimal feeding policy during fed-batch operationOscar A. Prado-Rubio, Héctor Hernández-Escoto, DivaneryRodriguez-Gomez, Sarote Sirisansaneeyakul, Ricardo Morales-Rodriguez 1757Performance evaluation of bayesian state estimators for nonlinear dae systems using a moderately high dimensional reactive distillation column modelJalesh L. Purohit, Sachin C. Patwardhan, Sanjay M. Mahajani 1763State estimation in fermentation of lignocellulosic ethanol. Focus on the use of pH measurementsMiguel Mauricio-Iglesias, Krist V. Gernaey, Jakob K. Huusom 1769Dynamic simulation and analysis of slug flow impact on offshore natural gas processing: TEG dehydration, Joule-Thomson expansion and membrane separationLara de O. Arinelli, Ofélia Q. F. Araújo, José L. de Medeiros 1775Contributed Papers T-6: Abnormal Events Management and Process SafetyAutomata based test plans for fault diagnosis in batch processesChuei-Tin Chang, Wei-Chung Hsieh 1781

Contents xvii

Modelling and monitoring of natural gas pipelines: new method for leak detection and localization estimationXinghua Pan, M. Nazmul Karim 1787Dynamic artificial immune system with variable selection based on causal inferenceYidan Shu, Jinsong Zhao 1793A smart safety system for chemical processesRafael M. Soares, Argimiro R. Secchi, José C. Pinto 1799Shape constrained splines with discontinuities for anomaly detection in a batch processKris Villez, Jonathan Habermacher 1805Quantifying model uncertainty in scarce data regions – a case study of particle erosion in pipelinesWei Dai, Selen Cremaschi 1811Leak identification using extended Kitanidis-Kalman filterC. Ganesh, Pushkar Ballal, Mani Bhushan, Sachin C. Patwardhan 1817Process monitoring and fault detection in non-linear chemical process based on multi-scale kernel Fisher discriminant analysisNorazwan M. Nor, Mohd A. Hussain, Che R. C. Hassan 1823Hierarchical fault propagation and control strategy from the resilience engineering perspective: A case study with petroleum refining systemJinqiu Hu, Laibin Zhang, Xi Ma, Zhansheng Cai 1829Risk analysis applied to bioethanol dehydration processes: azeotropic distillation versus extractive distillationAdriana Avilés-Martínez, Nancy Medina-Herrera, Arturo Jiménez-Gutiérrez, Medardo Serna-González, Agustín J. Castro-Montoya 1835

Krist V. Gernaey, Jakob K. Huusom and Rafiqul Gani (Eds.), 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering. 31 May – 4 June 2015, Copenhagen, Denmark © 2015 Elsevier B.V. All rights reserved.

Alternative Hybrid Liquid-Liquid and Distillation Sequences for the Biobutanol Separation M. Erricoa*, E. Sanchez-Ramirezb, J.J. Quiroz-Ramìrezb, J.G. Segovia-Hernándezb, B.G. Rongc a Universitá degli Studi di Cagliari, Dipartimento di Ingegneria Meccanica, Chimica e dei Materiali, Via Marengo 2, 09123 Cagliari, Italy b Universidad de Guanajuato, Campus Guanajuato, División de Ciencias Naturales y Exactas, Departamento de Ingeniería Química, Noria Alta S/N, Guanajuato, Gto., 36050, México c Department of Chemical Engineering, Biotechnology and Environmental Technology, University of Southern Denmark, Niels Bohrs Allé 1, DK-5230 Odense M, Denmark massimiliano.errico@dimcm.unica.it

Abstract Recent technologies for biobutanol production by fermentation have resulted in higher final biobutanol concentrations, less fermentation by-products and higher volumetric productivities during fermentation, together with less energy intensive separation and purification techniques. These new technology developments have the potential to provide a production process for biobutanol that is economically viable in comparison to the petrochemical pathway for butanol production. This study compares four different possible process designs for purification of biobutanol by means of a multiobjective optimization process having two objective functions: the total annual cost (TAC) as an economical function and the associated eco-indicator 99 as an environmental function. Keywords: biofuels, biobutanol, thermal coupling, process synthesis.

1. Introduction With the depletion in petroleum resources, an increasing attention has been paid to the research of new energy sources. The use of biofuels for transport is becoming very relevant for a number of reasons, such as environmental concerns relating to climate change, depleting fossil fuel reserves, and reducing reliance on imports (Wingren et al., 2003). This is leading to international, national and regional focus on alternative energy sources. In the EU, the transport is responsible for an estimated 21 % of all greenhouse gas emissions (Searchinger et al., 2008). More than 90 % of the total transport emissions are due to the road transport. Biofuels, processed from biomasses, which are considered as a renewable resource, are suggested as a direct substitute for fossil fuels in transport. Thus, the current research and development drivers are the identification of potential renewable energy sources or biomass feedstock and their processing in order to produce alternatives to fossil fuels in transport, such as biobutanol. The aim of this work is to perform the process design, multiobjective optimization and comparison of different possible process routes for industrial scale biobutanol production. Process modelling in Aspen Plus was performed and the optimization was conducted using the stochastic optimization method Differential Evolution with Tabu list, having two objective functions, the total annual cost as an economic objective,

1128 M. Errico et al.

whereas the environmental objective function is measured through the eco-indicator 99 based on the LCA methodology.

2. Hybrid extraction-distillation process The combination of extraction and distillation is considered as one of the most promising separation alternatives for the ABE purification (Van der Merwe et al., 2013). The extraction column is located after the fermentor, the mass separation agent or extractant, is fed from the bottom and the fermentation broth from the top. The raffinate phase contains water and traces of acetone, butanol and water. The extract phase contains the extractant, acetone, butanol and ethanol. The selection of the extractant is of meaningful importance for the economy of the process because directly affects the composition of the extract phase. It is possible to generalize that a good extractant, besides its economicity and low toxicity, should have a high distribution coefficient for the butanol and a high selectivity between butanol and water. The extract phase obtained from the extractor is feed to the distillation section where acetone, butanol and ethanol can be recovered following different arrangements, with simple and/or complex columns. The liquid-liquid extraction may eliminate the request of azeotropic distillation making the process more competitive compare pure distillation flowsheets. The nine configurations reported in Figure 1 are considered and compared in the present study.

Figure 1. Sequences considered for the biobutanol production.

Alternative Hybrid Liquid-Liquid and Distillation Sequences for the Biobutanol Separation

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3. Case study All sequences in Figure 1 were subject to a rigorous optimization, all these design cases were initially simulated using Aspen Plus process models. Note that these process models were robust and thermodynamically rigorous. According to Van der Merwe et al. (2013) and Chapeaux et al., NRTL-HOC was the most accurate thermodynamic model for the calculation of the physical property available for the components used at the specified conditions. It was assumed that all process designs have the same stream feeds except LLE design where it was added hexyl acetate as extractant. The feed composition reported by Wu et al. (2007) was used. The required purities are 99.5 wt % for biobutanol, 98 wt % for acetone, 94 wt % for ethanol and 95 wt % for the solvent recovered.

4. Optimization problem

The optimization of the biobutanol purification section is essential to run a biobutanol industry that can effectively compete with the current butanol derived from the petrochemical route. Moreover the environmental impact must be also taken in count in order to satisfy all governmental restriction.

4.1 Economic objective function The objective function is the minimization of the total annual cost (TAC), which is directly proportional to the heat duty, services and the columns size. The minimization of this objective is subject to the required recoveries and purities in each product stream, i.e.:

Min (TAC) = f (Ntn, Nfn, Rrn, Frn, Fvn, Dcn) (1) Subject to ym xm where Ntn are total column stages, Nfn is the feed stages of all streams in column, Rrn is the reflux ratio, Frn is the distillate fluxes, Fvn is the vapor flow in interconnections at coupled sequences and Dcn is the column diameter, ym and xm are vectors of obtained and required purities for the m components, respectively. This minimization implies the manipulation of 22-26 continuous and discrete variables for each configuration, where 5-7 variables are used for the design of each column. Note that since the product streams flows are manipulated, the recoveries of the key components in each product stream must be included as a restriction for the optimization problem. In the configuration reported in Figure 1(a) the acetone, biobutanol and ethanol must be recovered; while in the configuration of Figure 1(b), the acetone and biobutanol must be recovered. 4.2 Environmental objective function The environmental indicator is measured through the eco-indicator 99 based on the methodology of the life cycle analysis (Geodkoop and Spriensma, 2001) and is stated as follows: Min (Eco indicator) = b d k d d b (b,k)

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Where b represents the total amount of chemical b released per unit of reference flow

(b,k) is the damage caused in category k per unit of chemical b d is a weighting factor for damage in category d

is the normalization factor for damage of category d. In the eco-indicator 99 methodology, 11 impact categories are considered: 1. Carcinogenic effects on humans 2. Respiratory effects on humans that are caused by organic substances 3. Respiratory effects on humans caused by inorganic substances 4. Damage to human health that is caused by climate change 5. Human health effects that are caused by ionizing radiations 6. Human health effects that are caused by ozone layer depletion 7. Damage to ecosystem quality that is caused by ecosystem toxic emissions 8. Damage to ecosystem quality that is caused by the combined effect of acidification

and eutrophication 9. Damage to ecosystem quality that is caused by land occupation and land

conversion 10. Damage to resources caused by the extraction of minerals 11. Damage to resources caused by extraction of fossil fuels. These 11 categories are aggregated into three major damages categories: (1) human

health, (2) ecosystem quality, and (3) resources depletion. These 11 categories are aggregated into three major damages categories: (1) human health, (2) ecosystem quality, and (3) resources depletion.

5. Global stochastic optimization strategy In order to optimize the processes routes for biobutanol production, a stochastic optimization method, Differential Evolution with Tabu List (DETL) was used. Differential Evolution (DE) has its basis in Darwin’s natural selection theory, and is similar to genetic algorithms (GAs) except for one important factor: several GAs, particularly earlier versions, encode decision variables as bit strings whereas DE encodes them as floating-point numbers. Srinivas and Rangaiah (2007) showed that the use of some concepts of the metaheuristic tabu can improve the performance of DE algorithm. In particular, the tabu list (TL) can be used to avoid the revisit of search space by keeping record of recently visited points, which can avoid unnecessary function evaluations. A comprehensive description of the DETL algorithm is provided by Srinivas and Rangaiah (2007). The implementation of this optimization approach was made using a hybrid platform using Microsoft Excel and Aspen Plus. The vector of decision variables (i.e., the design variables) is sent to Microsoft Excel to Aspen Plus using DDE (Dynamic Data Exchange) through COM technology. In Microsoft Excel, these values are attributed to the process variables that Aspen Plus need. After simulation it is done, Aspen Plus return to Microsoft Excel the resulting vector. Finally, Microsoft Excel analyzes the values of the objective function and proposes new values of decision variables according to the stochastic optimization method used. For the optimization of process routes analyzed in this study, we have used the following parameters for DETL method: 200 individuals, 300 generations, a tabu list of 50 % of total individuals, a tabu radius of

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0.0000025, 0.80 and 0.6 for crossover and mutation fractions, respectively. These parameters were obtained through a tuning process via preliminary calculations. The tuning process consists of performing several runs with different number of individuals and generations, in order to detect the best parameters to allow better convergence performance of DETL.

6. Results In Figure 2 the results for the sequences of Figure 1(a) and 1(b) are reported. Only conventional columns are involved in separation and purifications of solvents. Pareto front from sequence 1(b) has a lower TAC and Eco 99 compare to the sequence 1(a), however it must be considered than in sequence 1(b), some part of biobutanol is wasted in the decanter, which means that recovery of biobutanol can not reach the target of 95 wt %.

Figure 2. Pareto fronts from sequence of Figure 1(a) and 1(b). In Table 1 the results of the TAC and the Eco-indicator 99 for all the alternatives considered, were reported. In general it is possible to notice that all the configurations with one or two thermal couplings are able to outperform the TAC and the Eco-indicator 99 of the classical configurations. Among all, configuration 1(h) reports the lowest value of TAC together with the second best environmental indicator. Table 1: TAC and Eco 99 index for all the configurations of Figure 1.

Process Design TAC ($/y) Eco 99 (points/y) A 580658 25351 B 363832 26009 C 128176 12975 D 133791 14974 E 104868 11056 F 123413 11499 G 107022 11729 H 101026 11434 I 108580 11168

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7. Conclusions A set of nine possible separation sequences for the biobutanol separation has been presented. Pure distillation alternatives together with liquid-liquid extraction plus distillation were considered and compared. The inclusion of thermal coupling in some liquid-liquid extraction based sequences reduced significantly the economic and environmental impact measured by TAC and Eco-indicator 99, comparing with some other sequences that do not include thermally coupling or a liquid-liquid extraction. Compare to a pure distillation alternative, a liquid-liquid sequence with one thermal coupling was able to reach a 83 % reduction of the TAC together with 55 % reduction of the environmental indicator. This decreasing in economic and environmental issues, combined with other research efforts, could lead to be more profitable the use of biobutanol as an alternative energy source.

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