accelrys nanotechnology brochure

7/29/2019 Accelrys Nanotechnology Brochure

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Executive Summary

The Consortium gives members the opportunity to work in

collaboration with scientic thought-leaders to steer Accelrysdevelopment o leading-edge modeling and simulation

sotware technology. It aims to directly address members

needs to rationally design nanomaterials and nanodevices or

applications ranging rom the design o catalysts, coatings and

adhesives to new materials or electronics applications. With a

period o early and exclusive access to new sotware developed

in the Consortium, members enjoy a competitive advantage that

can help them stand apart rom their competition.

With investment in nanotechnology research in the billions

and global competition growing, organizations ace increasingpressure to strategically and rapidly apply nanotechnology

within their research and development processes. But,

todays research in advanced materials and nanotechnology

poses unique challenges at the atomistic and molecular

scale. Recognizing the potential o sotware technology to

bear strongly upon these challenges, Accelrys, its scientic

advisors and customers joined together to orm the Accelrys

Nanotechnology Consortium in July 2004.

Accelrys Nanotechnology Consortium

Computer Aided NanodesignSoftware tools to enable the rational design ofnanomaterials and nanodevices


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Pressure or a Plan

In the ourth edition o The Nanotech Report, Lux Research reports

that global government unding or nanotechnology research in

2005 was $4.61billion, while corporate R&D investment reached

$4.47billon1. Its thereore no surprise that a survey o thirty-

three multinational manuacturing, electronics, and lie sciences

corporations with revenues in excess o $5 billion (2003, median),

ound that 26% o corporations prioritized nanotechnology as one o

their top three priorities, while 42% considered it a high priority1. It

may be surprising, however, that only 45% o the companies surveyed

elt they had an explicit strategy or applying nanotechnology within

their organization1.

With nanotechnology expected to spread exponentially within the

manuactured goods market in the next ten years, and an estimated

three to ten year gap between initial R&D and productization,

companies with a strategy that enables them to move quickly and take

advantage o a period o exclusivity stand to reap the most benet

rom applying nanotechnology in products1. However, even with a

clearly dened strategy or exploiting nanotechnology, companies ace

another challengenanotechnology research and development has

largely lacked a rational design approach.

A Rational Approach to Nanodesign

Experimental research in nanotechnology tends to be very costly.

Nanomaterials are very expensive and experimental characterization

is oten dicult because the behaviour and properties obtained rom

dierent synthesis and manuacturing methods can vary greatly. On

top o this, structure-property relationships at the nanoscale are poorly

understood. As such, in silico testing o material candidates, their

assembly, and device properties has the potential to provide direction,

as well as signicant cost savings.

Maximizing Return on Investment

When integrated into a companys research and development eorts,

sotware solutions have been shown to yield a signicant return on

investment. An IDC analysis o modeling sotware applied at chemical

companies, including several Fortune500companies, ound that:

Companies investing in modeling

sotware in partnership with traditional

experimentation realized a cumulativereturn on investment (ROI) on the order o

$3 to $9 or every $1 invested in sotware

tools and associated expenses2.

To cite a specic example, e2V technologies, a leading supplier o

point-o-care and lab-on-a-chip products, has used Accelrys sotware

to optimize the design o a biomarker detection system. Modeling

allowed them to attain100-old optimization and accelerate the

commercialization o their lab-on-a-chip product.

We are excited about both thepotential increase in the efciencyand eectiveness o our own R&Deorts, as well as the opportunityto ulfll the promise o enhancedrational design sotware tools.

David MorseVP of R&D at Corning and

Accelrys Nanotech Consortium member


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The Accelrys Nanotechnology ConsortiumRecognizing the challenges acing organizations who are undertaking

advanced materials and nanotechnology research, and the benets

a rational approach to nanodesign could bring, Accelrys, its scientic

advisors and customers joined together to orm the Accelrys

Nanotechnology Consortium in July 2004.

The Consortium gives members the opportunity to work in collaboration

with scientic thought-leaders to steer Accelrys development o

leading-edge modeling and simulation sotware technology. It aims to

give members a competitive market advantage by providing exclusiverights to technology that enables them to:

Study systems at previously impossible levels o scale,

accuracy, and complexity

Quickly and efciently set up calculations or such

systems, minimizing costs typically seen with setting

up such calculations

Streamline and integrate complex analysis tasksthrough automated workows

Phase I Progress Overview

The Consortium is an ongoing project, arranged into phases lasting

approximately three years each. As illustrated in the table below,

signicant progress has already been made in Phase I, which is set to

run through August 2007.

Ongoing Developments in Phase I

In addition to enhancing the unctionality o existing deliverables, in

particular ONETEP and GULP, urther progress is underway to address

member requirements or:

Hybrid simulations

Forcefeld coverage

Workow protocols in the area o surace science

that streamline the determination o adsorption

Nanotechnology Consortium Phase II

Accelrys, its advisors, and members are currently developing plans or a

Phase II, which will run rom 2007 to2010. Phase II will continue to deliver

leading-edge technologies or studying large-scale, complex systems

and validated, streamlined protocols or complex tasks. Based on the

technology oundations achieved during Phase I, Phase II will also ocus

more on technology integration, with goals to deliver fexible sotware

solutions that address the advanced materials and nanotechnology-based

industries need or a more design-oriented approach to nanotechnology,

in other words, delivering Computer Aided Nanodesign (CAN).

Phase I Goal Consortium Deliverable Application Examples

Construct complex

nanostructures

New nanotube and nanocluster builders have been integrated

into Materials Studio, Accelrys premier suite o modeling and

simulation sotware or materials and chemicals research.

Nanotubes as electromechanical sensors3

Nanoparticle catalysts

Access much larger

systems (>1000 atoms)

with quantum accuracy

The new ONETEP linear scaling DFT method has been

implemented or the members; this breakthrough technology

allows high accuracy studies o systems much larger than has

been possible with existing codes; this code, which is the result

o over ten years o research and development at Cambridge

University, has been secured exclusively or Consortium members.

Calculation o properties o doped or unctionalised

nanotubes4, nanoparticles

Study o reaction transition states in complex

materials and biological systems

Determination o kinase inhibitor potencies5

Access a wider range o

materials and properties,

and include very large

systems (>100,000 atoms)

in classical simulations

A new version o GULP, a leading-edge classical simulation

tool that complements DFT methods and enables a very wide

range o property calculations on complex materials, has been

delivered to members.

Study o radiation damage in oxides6

Examination o the surace structure o

semiconductors, sensors, and catalysts under

environmental conditions7

Model o an inhibitor molecule bound to a complex

o cyclin-dependent kinase CDK2. This complex

including solvation water molecules contains 838

atoms. The binding energy was calculated to very

high accuracy using ONETEP as part o a CDK

inhibition study. For urther details see Re5.


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Consortium Members and Advisors

The Consortium now has nine scientifc advisors rom Australia, Europe,

Japan and the Unites States, and over twenty members rom world-

leading commercial companies, research organizations, and academic

institutions. Over the frst phase, resources rom membership ees have

allowed re-investment in Consortium sotware development, which

is undertaken by an Accelrys research and development team that is

dedicated to the Consortium.

Why Join?

Ability to ormally inuence the direction o technology development

and align these developments with your critical R&D needs

Competitive advantage and an industry leadership position in

applying new computational technology

Early, exclusive, and unlimited access to new sotware

developed by the Consortium (available to members prior

to commercial availability)

Perpetual rights to all Consortium deliverables (value o whichexceeds membership ee)

Access to exclusive meetings, training, and discussion workshops

with world-leading scientifc advisors and collaborators

Making the Consortium Part oYour Strategy

Accelrys twenty years o experience in providing rational design

sotware or the chemicals and materials industries, along with its

unique capabilities in application integration and its quality R&D

and services departments, make it an ideal partner or your strategicapproach to applying nanotechnology within your organization.

1. The Nanotech Report 4th Edition, Lux Research, 2006.

2. IDC Chemical Industry Market Study #4158, July 2004.

3. Application o carbon nanotubes as electromechanical sensors, Accelrys case study. Available at: www.accelrys.com/reerence/cases/studies/nanotubes3.html

4. Manipulation o carbon nanotubes using nitrogen impurities, Accelrys case study. Available at: www.accelrys.com/reerence/cases/studies/nanotubes4.html

5. Heady, L., Fernandez-Serra, M., Mancera, R. L., Joyce, S., Venkitaraman, A. R., Artacho, E., Skylaris, C.-K., Ciacchi, L. C., Payne, M. C., Novel structural eatures o CDK inhibition revealed by an ab initio computational

method combined with dynamic simulations,J. Med. Chem.,2006,49(17),5141-5153.

6. Thomas, B.S., Marks, N.A., Begg, B.D., Developing pair potentials or simulating radiation damage in complex oxides,Nuclear Instruments and Methods in Physics Research B,2005,228,288-292.

7. Bandura, A.V., Soo, J.O.; Kubicki, J.D., Derivation o orce feld parameters or SnO2/H2O surace systems rom planewave density unctional theory calculations,J. Phys. Chem. B,

2006

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For more information on the Accelrys Nanotechnology Consortium, including a full proposal, pleasecontactDr. Gerhard Goldbeck-Wood, Consortium Director,[email protected].

Current Consortium AdvisorsProessor Richard CatlowThe Royal Institution, UK

Proessor Mike PayneUniversity of Cambridge, UK

Proessor Tim ClarkUniversity of Erlangen, Germany

Proessor Rubn PrezAutnoma University, Spain

Proessor Julian GaleCurtin University, Australia

Dr. Alessandro de VitaKings College London, UK

Proessor Sharon GlotzerUniversity of Michigan, USA

Proessor Alan WindleUniversity of Cambridge, UK

Proessor Yoshiyuki KawazoeTohoku University, Japan

Whilst catalysis has always involved

nanotechnology, the ability o atomistic

modeling to impact this eld is only

relatively recent. Membership in the

Accelrys Nanotechnology Consortium

provides us with the ability to direct and

infuence how new state-o-the-art

sotware products evolve. We are now able

to access the products we need ar quicker

than would normally be anticipated.

Sam FrenchSenior Scientist at Johnson Matthey TC and

Accelrys Nanotech Consortium member

accelrys nanotechnology brochure

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