Dissertation/Thesis Abstract

Force field development with GOMC, a fast new Monte Carlo molecular simulation code
by Mick, Jason Richard, Ph.D., Wayne State University, 2016, 171; 10105010
Abstract (Summary)

In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.

Indexing (document details)
Advisor: Potoff, Jeffrey J.
Commitee: Jena, Bhanu P., Manke, Charles W., Schwiebert, Loren
School: Wayne State University
Department: Chemical Engineering
School Location: United States -- Michigan
Source: DAI-B 77/09(E), Dissertation Abstracts International
Source Type: DISSERTATION
Subjects: Chemical engineering, Molecular physics, Computer science
Keywords: Data science, Force fields, GPU Optimized Monte Carlo, Gibbs, Histogram reweighting, Monte Carlo
Publication Number: 10105010
ISBN: 9781339685250
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