# 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:

- 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}

}

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