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Title: Theory and Computation for Mesoscopic Materials Modeling

Abstract

Accurate and efficient computational modeling of material behavior is essential to the DOE's mission of advancing the development of devices and components needed for power generation and storage. One of the outstanding challenges in atomistic simulation of condensed systems, such as solids, liquids, and glasses, is access to experimentally meaningful length and time scales. The project developed and improved several solution methods to overcome these challenges: diffusive molecular dynamics, adaptive kinetic Monte Carlo, coarse-graining of transition state theory, finite temperature coarse-graining methods for crystalline defects, and optimization-based atomistic-to-continuum coupling methods.

Authors:
ORCiD logo [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States). School of Mathematics
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1480919
Report Number(s):
DOE-Minnesota-12733
9525674030
DOE Contract Number:  
SC0012733
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; mesoscopic; diffusive molecular dynamics; accelerated molecular dynamics; defects, adaptive kinetic Monte Carlo

Citation Formats

Luskin, Mitchell. Theory and Computation for Mesoscopic Materials Modeling. United States: N. p., 2018. Web. doi:10.2172/1480919.
Luskin, Mitchell. Theory and Computation for Mesoscopic Materials Modeling. United States. doi:10.2172/1480919.
Luskin, Mitchell. Tue . "Theory and Computation for Mesoscopic Materials Modeling". United States. doi:10.2172/1480919. https://www.osti.gov/servlets/purl/1480919.
@article{osti_1480919,
title = {Theory and Computation for Mesoscopic Materials Modeling},
author = {Luskin, Mitchell},
abstractNote = {Accurate and efficient computational modeling of material behavior is essential to the DOE's mission of advancing the development of devices and components needed for power generation and storage. One of the outstanding challenges in atomistic simulation of condensed systems, such as solids, liquids, and glasses, is access to experimentally meaningful length and time scales. The project developed and improved several solution methods to overcome these challenges: diffusive molecular dynamics, adaptive kinetic Monte Carlo, coarse-graining of transition state theory, finite temperature coarse-graining methods for crystalline defects, and optimization-based atomistic-to-continuum coupling methods.},
doi = {10.2172/1480919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {11}
}