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Title: Model-to-model interface for multiscale materials modeling

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.

Authors:
 [1]
  1. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1409197
Report Number(s):
IS-T 3198
DOE Contract Number:  
AC02-07CH11358
Resource Type:
Thesis/Dissertation
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Antonelli, Perry Edward. Model-to-model interface for multiscale materials modeling. United States: N. p., 2017. Web. doi:10.2172/1409197.
Antonelli, Perry Edward. Model-to-model interface for multiscale materials modeling. United States. doi:10.2172/1409197.
Antonelli, Perry Edward. Sun . "Model-to-model interface for multiscale materials modeling". United States. doi:10.2172/1409197. https://www.osti.gov/servlets/purl/1409197.
@article{osti_1409197,
title = {Model-to-model interface for multiscale materials modeling},
author = {Antonelli, Perry Edward},
abstractNote = {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.},
doi = {10.2172/1409197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Dec 17 00:00:00 EST 2017},
month = {Sun Dec 17 00:00:00 EST 2017}
}

Thesis/Dissertation:
Other availability
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