Transcript Titre

TOWARDS
A MULTI-SCALE, MULTI-PHYSICS
MODELLING AND DESIGN ENVIRONMENT
FOR
NANOTECHNOLOGIES AND MATERIALS
Yves Samson |
Director of nanoscience programme
Alternative energies and atomic energy commission (CEA)
Industrial Technologies 2012, Aarhus
June 20th, 2012
JULY 16, 2015
CEA | 10 AVRIL 2012
| PAGE 1
NEED FOR NUMERICAL DESIGN AND CHALLENGE
The future of major part (of nano-based)
industry is associated with
the mastering of an
integrated environment for numerical
design
The time has come:
Progresses in theory, codes,
computational power makes the outcome
of such a design environment possible
WHY IS IT SO?
HOW TO PREPARE IT?
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 2
THE NEED, AS TAKEN FROM AN EXAMPLE :
LITHIUM BATTERIES
Electrolyte
WHY SIMULATION?
 Save time and money: avoiding / replace
costly experiments
 Deal with the sheer complexity of real
systems : not accessible to experimental
exploration (but to validation)
Particles of
FePO4 ≈ 75nm
Carbon
Agglomerates
Small pores
≈ 10-100nm
Nano-scale
Large Pores
≈ 10-100nm
Meso-scale
Diffuse layer
(Electromigration/
electrolyte diffusion)
Compact layer
(electrochemistry)
LiFePO4/Graphite
Electrolyte /
CC 6
LiPF
6
Li
Li
Li
6
Li
µm
~25
FePO
FePO 4
µm
e-
4
Li
Li
Li
~50
Separator
:EC:PC:DMC
Li+
Industrial Technologies 2012, Aarhus
Positive
Electrode
LiFePO4
(solid diffusion/
electrochemistry)
Collector
Negative
electrode
-
Collector
e
Discharge
of the
Decharge
batterie
Macro-scale
~75
PF6- counter-ions
Solvents
Li+ ions
µm
CEA | June 20th, 2012
| PAGE 3
MULTI-SCALE, MULTI-PHYSICS SIMULATION :
FUEL CELL
Creating a design tool requires:
 assembling a wide range of competencies
 going from a stack of codes to running it as a single code (assembling code modules)
Coupling
many
research
teams
Scales, physics
and codes required
to simulate
a fuel cell
Progresses
in code
engineering
Industrial Technologies 2012, Aarhus
CFD:
computational
fluid dynamics
A. Franco et al.
CEA | June 20th, 2012
| PAGE 4
COUPLING CODES
(ON THE NEED TO SPAN FROM BASIC SCIENCE TO ENGINEERING)
Ab initio simulations supporting multi-scale physics
Evaluating new materials
Evaluating the potential of emerging
technologies
(once integrated into real systems)
Energy barrier for H+/H2
conversion
by bio-inspired catalysts
P. Maldivi et al.,
Liten (A. Franco et al.)
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 5
COUPLING CODES
(ON THE NEED TO SPAN FROM BASIC SCIENCE TO ENGINEERING)
Ab initio simulations supporting multi-scale physics
Introducing otherwise unknown parameters
M. Doublez, V. Vettere et al.)
Energy barrier for Li
intercalation in FePO4
Nano-scale
Diffuse layer
(Electromigration/
electrolyte diffusion)
Compact layer
(electrochemistry)
Making simulation
consistent, by adding
parameters difficult to
reach through experiments
LiFePO4
(solid diffusion/
electrochemistry)
PF6- counter-ions
Solvents
Li+ ions
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 6
THE NEED FOR NUMERICAL DESIGN EMERGES (CONVERGES)
FROM A WIDE DIVERSITY OF NANO-TECHNOLOGIES
MRAM devices
(1/2)
Nanopatterned microwave absorbers
Magnetic Random Access
Memories
Multi-physics
Multi-scale
Succesive concepts:
•
•
•
•
FIS:Field induced switching
TAS: thermally assisted switching
CIS: current induced switching
… emerging spin caloritronics
Industrial Technologies 2012, Aarhus
Needs for modelling
with magnetic fields,
intermixed spin
current and
magnetisation,
phonons
CEA | June 20th, 2012
Modelling from
nanoscale to cmscale
| PAGE 7
THE NEED FOR NUMERICAL DESIGN EMERGES (CONVERGES)
FROM A WIDE DIVERSITY OF NANO-TECHNOLOGIES
(2/2)
Organic photovoltaic devices
• Exciton creation (photoninduced)
• Exciton transport and
dissociation,
recombination on defects
• Charge transport from nm
to (at least) µm distances
Simulation of the dissociated exciton
(electron and hole densities)
in a porphyrin
I. Duchemin et al. (CEA/Inac)
GW approximation based
Progress in
codes/theory
matter
Representation of the 3D-polymer
network in a bulk-heterojonction solar
cell
Multi-scale and multi-physics
simulation required
Test device for organic solar-cells
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 8
HOW TO CREATE A NUMERICAL DESIGN
ENVIRONMENT
Weakness:
 Codes are too often written with a (too) restrictive ambition in scope, limiting
reusability in other contexts
Challenges:
 Nano-based technologies require integrating wide ranges of physics and
scales : making teams working together
 Progresses are still needed in some theoretical areas
(such at the mesoscale, to get proper simulation of complex systems)
Good news:
 European position in numerical simulation probably good : competitive starting
point, but competition will be fierce
 Efforts for straightforward, seamless code integration are emerging
(see Unicore)
 Coordinated European effort may help a lot to structure the landscape
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 9
EUROPEAN SIMULATION EFFORT ALREADY FUELED BY NMP
PROJECTS FROM AB-INITIO TO SYSTEM SIMULATION
NMP project (2009-2012)
multi-scale modelling framework based on first
principles
→ to describe and understand the interfaces between
the metal contact and passivation layer with the silicon
substrate in solar cell devices
Modelling electrical, electrochemical and thermal
characteristics of battery modules (finite elements)
→ to improve cell design, saving number of experiments
NMP project (2011-2013)
Model of the power management system +
ion transport modelling in carbon-based
materiels
NMP project (2011-2013)
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 10
A GOOD EUROPEAN POSITION TO START WITH
Very strong academic community:
In 2011: ~ 17000 ab initio (DFT based) publications, > 1/3 of from Europe
Asia 2nd, USA 3rd
Source: see Prace report
Update for the scientific case for future provision, 2012-2020
No specific indicator on integrated codes, such as multi-scale multi-physics
… still,
need to build upon this base to secure leadership in the race for numerical design
… not to end up (only) providing the ab-initio – basic research base to competitors!
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 11
SOLUTIONS FOR STRAIGHTFORWARD CODE
INTEGRATION ARE EMERGING
 Progresses in computational capabilities are creating new opportunities to
bridge scale gaps and adress multi-physics challenge
Theory, algorithmic
Progresses
Computer performances
Curie
 In addition, the crucial need is on creating the seamless ability to
Integrate / couple different code modules and computing environment
UNICORE (Uniform Interface to Computing Resources)
See www.unicore.eu
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 12
OTHERS INSIGHTS (1/2) : BE PRAGMATIC
A multi-physics code may span over some areas of poor theoretical description
… fortunately, no shame not to derive everything from theory
“predictive power more crucial than understanding”
Robert Meier, DSM (Brussels, Sept. 2011)
QSAR – QSPR approaches may be usefully combined with simulation
Nanotoxicology
NMP.2012.1.3-2 Modelling toxicity behaviour of engineered nanoparticles
research projects should address (quantitative) structure-activity relationships, the
modelling of the interaction of nanoparticles with biological (macro)molecules,
biochemical pathways and systems and/or the analysis of biomolecular signatures
and the development of biomarkers suitable to characterise the impact of
engineered nanoparticles.
Réunion Programme - COMOS "Usages et besoins HPC au CEA à l’horizon 2018«
CEA | 15 juin 2012
| PAGE 13
OTHERS INSIGHTS (2/2) : WHAT OTHERS ARE THINKING?
Not so different from the conclusion drafted by competitors…
For systems,
the challenge is not
(only or mainly) on
scaling-up a given
physics, but on
connecting different
physics and different
scales
« Nanotechnology Long-Term Impacts and research directions: 2000-2020”
M. Lundstrom, P. Cummings, M. Alam, Arlington, September 30, 2010
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 14
SIMULATION FOR NEW MATERIALS
Organic photovolatic devices
• Exciton creation (photoninduced)
• Exciton dissociation,
recombination on defects
• Charge transport from nm
to µm – cm distances
Simulation of the dissociated exciton
(electron and hole densities)
in a porphyrin
I. Duchemin et al. (CEA/Inac)
GW approximation based
Representation of the 3D-polymer
network in a bulk-heterojonction solar
cell
Needs for new
materials with better
performances
Industrial Technologies 2012, Aarhus
Test device for organic solar-cells
CEA | June 20th, 2012
| PAGE 15
MATERIAL SCIENCE STILL MATTERS A LOT…
AND SIMULATION CAN HELP HERE ALSO
Search for new thermoelectric materials
N. Mingo et al.
Collab. S. Curtarolo (Dukes University)
Data -mining
New
materials
High-throughput
Ab-initio… calculation of
properties
3000 materials simulated!
S. Wang, Z. Wang, W. Setyawan, N. Mingo,
and S. Curtarolo, PRX 1, 021012 (2011)
•
•
•
Industrial Technologies 2012, Aarhus
Concept has recently emerged, applicable to
many areas (photovoltaics…)
Has the potential to change material exploration
Method may end up as providing entry-points
to multi-scale simulation
CEA | June 20th, 2012
| PAGE 16
MULTI-SCALE SIMULATION FOR MATERIALS
In much the same way that silicon in the 1970s led to the modern information
technology industry, the development of advanced materials will fuel many of the
emerging industries … in energy, national security, healthcare, and other areas.
Materials Genome Initiative for Global Competitiveness aims to reduce development
time by providing the infrastructure and training that American innovators need to
discover, develop, manufacture, and deploy advanced materials
John P. Holdren, Office of Science and Technology Policy (USA)
In Materials Genome Initiative for Global Competitiveness (June 2011)
Both computational capabilities and
data handling
(storage, retrieval, access) are keys
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 17
NMP 2013 - OPPORTUNITIES TO ADDRESS THE
CHALLENGES
NMP.2013.1.4-1 Development of an integrated multi-scale modelling
environment for nanomaterials and systems by design – small / medium project
 … predictive design of novel materials and material/shape/microstructure
combinations, optimised for specified applications (…environmental impact,
reduced risk of product failure, increased life, device performance and efficiency)
 Integration of computational codes from many different sources to interoperate
allows solving of problems that are not addressable by individual codes.
 to maximise their impact, funded projects will be expected to interact in a cluster
aiming at creating the standards and processes required to enhance code
modularity and reusability, in order to pave the way for an integrated and versatile
numerical design environment.
 projects should increase the interaction between the nanotechnology research
fields, in particular with respect to numerical code development and
interconnectivity.
 provide an educational resource in computational science and engineering, with
respect to the specific problems of multi-scale modelling, such as scale coupling
and reversibility across scales
Industrial Technologies 2012, Aarhus
CEA | June 20th, 2012
| PAGE 18
NMP 2013 - OPPORTUNITIES TO ADDRESS THE
CHALLENGES
NMP.2013.2.3-2 Rational design of functional materials: networking and sharing
of best practices – Coordination action
should network stakeholders allowing them to benefit from sharing knowledge in the
emerging field of multi-scale computational design of functional materials, the socalled materials by design
proposals can take into account… relevant computational methods and software
developments at international level, … inclusion of international aspects and …
international stakeholders' networks (such as … the US materials genome initiative)
 Increased market impact of materials by design
 Improved coordination between basic research and innovation actions in the field of
computer based design of materials and training for the next generation of
computational material scientists
 Clear strategies for industrial take-up of novel technologies and materials
 Increased efficiency and effectiveness of the international research activities and
open-source software developments in this field.
Let’s go back to work … there is still a lot to do in this area!
Thanks for your attention
| PAGE 20
CEA | 10 AVRIL 2012
16 JUILLET 2015
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