Model-to-Model Interface for Multiscale Materials Modeling

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2016-01-01
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Antonelli, Perry
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Richard LeSar
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Materials Science and Engineering
Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.
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Materials Science and Engineering
Abstract

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid flow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid flow. The interface will also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.

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Fri Jan 01 00:00:00 UTC 2016