4 3 materials science predictive...
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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
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Integrators
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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
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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
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Compliance & CertificationInsure the vehicle is
compliant with local Material
regulations (ECO2, REACH, …)
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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…)
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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
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te (
MP
a)
0.5mm/min
5mm/min
50mm/min
0.1 m/s
1 m/s
3
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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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