Date of Award

1-1-2012

Document Type

Thesis

Degree Name

M.S.

Department

Materials Science

First Advisor

Maciej Kumosa, Ph.D.

Second Advisor

Paul Predecki, Ph.D.

Third Advisor

Gareth Eaton

Fourth Advisor

Yun Bo Yi

Keywords

Large-scale Atomic Molecular Massively Parallel Simulator, Molecular dynamics, NanoEngineer-1, PACKMOL, Software development

Abstract

The context of this work is the development of open source software to support researchers to quickly build systems of molecules for molecular dynamics (MD) simulations. The goal is achieved through the integration of three open source programs by judicious modifications and creation of new source code, which allows the creation of molecular models, MD cells and the LAMMPS geometry input files. The software changes work together supporting an easy and intuitive process for simulation system creation. Creation of multiple MD cells for research simulations becomes quicker and provides needed standardization to the simulation process. The researcher can select from atomistic force fields or modify the software to use other force fields. The software has been validated by generating the glass transition temperature (Tg) and the bulk modulus for a cross-linked epoxy system composed of Diglycidyl Ether of Bisphenol-A and Isophorone diamine (DGEBA/IPD). The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software is used to conduct the molecule dynamics simulations.

Publication Statement

Copyright is held by the author. User is responsible for all copyright compliance.

Provenance

Received from ProQuest

Rights holder

Bruce Michael Allen

File size

119 p.

File format

application/pdf

Language

en

Discipline

Materials Science, Nanoscience, Computer science

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