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Dr MARC MEUNIER

Principal Scientist & Fellow

BIOVIA, Cambridge, U.K.

Materials Science Predictive Analytics

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Dassault Systèmes

a ScientificcompanyCombining Science,

Technology and Art for a

sustainable society

14,000 people• 123 nationalities / 172 sites

• One global R&D / 56 labs

• Game changing 3DEXPERIENCE

solutions

>200,000 enterprise customers• 12 industries in 140 countries• 25 million users

12,600partners• Software, Technology &

Architecture

• Content & Online Services

• Sales

• Consulting & System

Integrators

• Education

• Research

Long-termdriven• Majority shareholder control

• Revenue: $3.2 Bn*

• Operating margin: 30.8%*

* Figures as of FY 2015 / Non-IFRS

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Picture

| Virtual BioSphere and Materials

BIOVIA provides a scientific collaborative environment for advanced

biological, chemical and materials experiences.

The sophisticated enterprise system of modelling, simulation,

laboratory and quality management enables innovation for science-

based industries.

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Predictive Materials Science

Simulate chemicals and materials

Properties predictions

5

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Multi-Scale Simulations

Hierarchical: One method at a time going up (or down) scaleHybrid: Mixture (e.g. QM/MM)

Etot =EQM + EMM + EQMMM

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BOEING Frontiers 2010

Multi-Scales at

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Multi-Scale at DS BIOVIA

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Multi-scale simulation - Examples

O(10 μm)

O(10-100 nm)

O(10 nm)

O(1-10 Å)

Polyethylene

Packaging

Energy

10

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Compliance & CertificationInsure the vehicle is

compliant with local Material

regulations (ECO2, REACH, …)

11

Formulation of the MaterialChemical composition

Colors and Textures definition for

Apperance (cover & core) at both

ClassA & Design phase

Color, Texture & Appearance

Simulation, Material & BehaviourProvide Material properties to Simulation

solver into appropriate format

Manage the Material referential

Material database

& Raw Material

Develop new material with better

performance (composite, …)

Optimized Material & Innovation1

Manage & validate Material related

information exchanged between

OEM & Tier1

Material Supply Chain (MDS)

Material AssignmentHelp engineering select the most appropriate

Material (dedicated tool + tradeoff) and

consolidate the global Material BOM

5

7

Watch the vehicle Weight along

the development cycle

Weight & CoG

8

Strategic Sourcing, Negotiation and

Quote Management for Materials

(including Raw Materials Stock)

Purchasing, Logistics & Sourcing

Environmental impact score

cards along the Material Lifecycle

(CO2 footprint, LCA, …)

Eco Design & Planet Impact

Material RecyclingInsure the vehicle is

compliant with local Material

regulations (RRR…)

1312

From Test on Sample , defined Material properties by Simulation

solver & consolidation into catalog (Crash, Durability, Acoustics)

Material CalibrationInfluence de la vitesse sur la réponse de l'éprouvetteTWINTEX

(sens trans)

0

10

20

30

40

50

60

70

80

0 0.5 1 1.5 2 2.5

Allongement (%)

Co

ntr

ain

te (

MP

a)

0.5mm/min

5mm/min

50mm/min

0.1 m/s

1 m/s

3

2

6

4

9

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Material Management (PLM)Modelling & Simulation

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Introducing the Materials Studio Collection for Pipeline Pilot (Workflows Automation)

Simulation Modeling & Predictive Analytics

Assemble Results & Automate in Protocols

Make Results Available to Other Scientists

Gated Throughput and Impact

More Widespread InnovationIncreased Enterprise Value

Materials Studio Pipeline Pilot Client

Pipeline Pilot Web Port

Materials Studio Collection

Improved Scientific Productivity

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Materials Studio (v. 2016)

• Leading companies in the chemicals process industries

• Leaders in diversified industries such as petrochemicals, personal care, agrochemicals, electronics, aerospace…

• Major pharmaceutical companies

• Major government laboratories worldwide

• A worldwide network of academic customers and collaborators

There is a wide variety of computational tools:

1. Visualization

2. Quantum Mechanics

3. Classical Mechanics

4. Mesoscale

5. QSAR & Statistics…

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Visualization: Model Building

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Builders• Molecules

• Crystals

• Surfaces

• Layers

• Liquids

• Polymers

• Nanostructures

• CNTs

• Meso-Structures

• VIA SCRIPTING

Device

Electrode

Ele

ctro

de

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Example: How to generate an OLED structure

• Leads:

• Cleave surface

• Build vacuum cell

• Organic layers: (Alq3+Irppy)

• Construct amorphous layer:

• Monte_Carlo based method

• Stack the layers into the OLED sandwich:

• Layer builder

• Equilibrate:

• Molecular Dynamics…

+

Anode(ITO)

Cathode(Al)

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PropertiesStructureSolubilityActivityDiversityAdhesionStabilityMorphologyAdsorptionDiffusionMechanicalEnergiesSpectra...

Aspirin

Caffeine

Glass

Polyurethane

Simulation / Modelling Methods

(Mathematical representations of the real material)

Quantum Mechanics

Atomistic Simulation

Mesoscale Modelling

Analytical Instrument Simulation

Statistical Correlations (QSAR)

Molecular Models

Semiconductor

• Chemistry is knowing the energy as a function of the nuclear coordinates.

• Properties are knowing how the energy changes upon adding a perturbation.

F. Jensen. Introduction to Computational Chemistry. John Wiley&Sons.2001

H=E

ijijijijijijij wkT

w vrrr )(2

)(2

Simulation Technologies

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Electronic structure methods

• Based on Quantum Mechanics - Referred to as ab initio methods as there are no added

parameters (Inputs are atomic numbers and coordinates)

Chemical reactions and transition state, e.g. Polymerisation

Electronic, optical and magnetic properties

Works for any element in the periodic table

Validated through 1000’s of publications in peer reviewed journals

computational limit!

Structure

Thermochemistry

Defect energies

Surface energies

Reaction rates

Optical

properties

Elastic Constants

Electronic

structure

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Atomistic Simulations: allows you to construct and characterize models and predict key properties.

Applications include polymers, nanocomposites, coatings, lubricants, food packaging, gels, and adhesives…

LIMITS:

Force fields are valid for a ‘limited’ type of material (e.g. organics or zeolites)

Size of system ~ 104 atoms or a few nanoseconds

ATOMISTIC SIMULATIONS

MS GULP

• http://projects.ivec.org/gulp/

• The General Utility Lattice Program is a program for performing a variety of simulations on 3D periodic solids, gas phase clusters, and isolated defects in bulk materials. In particular, GULP is designed to handle both molecular solids and ionic materials through the use of the shell model.

• GULP is able to perform a variety of tasks relating to three-dimensional solids (energy minimization, phonon calculations, and other useful facilities).

Gale, Julian D., and Andrew L. Rohl. "The general utility lattice program (GULP)." Molecular Simulation 29.5 (2003): 291-341.

• Coarse Graining

• Soft Matter: Polymers – Liquids – Composites

• Dissipative Particle Dynamics, CGMD, …

Mesoscale Simulation

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QSAR

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Register Today at BIOVIAFORUM.com• Learn from colleagues

• Meet 1:1 with BIOVIA experts

• Hands-on training workshops

• See latest in BIOVIA solutions

• Discounts for group of 3 or more

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