Access Type
Open Access Dissertation
Date of Award
January 2016
Degree Type
Dissertation
Degree Name
Ph.D.
Department
Chemical Engineering and Materials Science
First Advisor
Jeffrey J. Potoff
Abstract
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.
Recommended Citation
Mick, Jason Richard, "Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code" (2016). Wayne State University Dissertations. 1465.
https://digitalcommons.wayne.edu/oa_dissertations/1465
Included in
Atomic, Molecular and Optical Physics Commons, Chemical Engineering Commons, Computer Sciences Commons