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Home > TERATEC FORUM > > Workshop 4
TERATEC Forum 2014
Material simulation: new materials, usage, and durability
Chaired by Gilles ZERAH, CEA
Materials play a critical role in many economic sectors. Having the right material, with the desired properties, that is durable under use and with age can be a critical factor in many industrial projects. Digital simulation is now applied to all industrial processes, and material simulation is a natural outgrowth of this movement. A few examples include:
- designing, optimizing, or discovering new materials via simulation
- computing material behavior that cannot be described by simple laws "on line"
- predicting or simulating changes in material properties over time
Because of the number of degrees of freedom required to describe them (quantum, atoms, molecules, surface area, impurities of all kinds), materials are heavy consumers of computing power. This is why adapting code to new-generation (exascale) machines is one challenge for the future .
 From materials to structures, some recent modelling methods
Frederic FEYEL, Responsable du pôle Modélisation & Simulation, SAFRAN
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| HPC et modélisation multi-échelle des matériaux de structure des centrales nucléaires
Christophe DOMAIN, Engineer, EDF R&D
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| Modélisation par dynamique moléculaire de supercondensateurs à haute densité d'énergie
Matthieu SALANNE, UNIVERSITE PIERRE ET MARIE CURIE
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| Hydrogen in materials studied by High Performance Computing
Gregory GENESTE, CEA
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| Decoherence and electron transfers within proteins: are quantum effects relevant for biology ? Aurélien DE LA LANDE, UNIVERSITE PARIS SUD
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Abstract & Biography
© TERATEC 2014 |
The simulation of material properties has been profoundly changed by high performance computing, which lends itself particularly well to the purpose. The field has been transformed by a better grasp of the complexity and useful properties that generally result from interactions between multiple effects on multiple levels, from atomic to macroscopic, and from nanometers to millimeters. It has also been transformed by the very way these interactions are described, particularly on an atomic scale, which is the key to predictive material modeling. In turn, predictive simulation of material properties has become a prime industrial concern, both in simulating the behavior of systems and in creating new molecules or assemblies "in silico" to meet specific needs.
This workshop was intended to review current engineering practices in two industrial fields for which this type of simulation is particularly relevant: mechanics (Michelin) and chemicals (Unilever). In addition, simulations performed on the CEA's Tera 100 supercomputer were presented to demonstrate the possibilities of HPC under such extreme conditions. Finally, the Director of CECAM gave a presentation on the network, which European researchers have spent years building up as a place to constantly compare new ideas and advances. This long history is one of the reasons it is so dynamic.
