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DOE OSTI · 1409197

Model-to-model interface for multiscale materials modeling

Antonelli, Perry Edward
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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 ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. 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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74 ATOMIC AND MOLECULAR PHYSICS

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Antonelli, Perry Edward. 2017-12-17. Model-to-model interface for multiscale materials modeling. https://doi.org/10.2172/1409197

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