Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code

<p>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.</p>

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Open Access Dissertation

Discipline thesis:degree_discipline

Chemical Engineering and Materials Science

Year dc:date.available

2016

Author dc:creator

• Mick, Jason Richard

Contributors dc:contributor

• Jeffrey J. Potoff

• Data Science
• Force Fields
• Gibbs
• GOMC
• Histogram Reweighting
• Monte Carlo
• Atomic, Molecular and Optical Physics
• Chemical Engineering
• Computer Sciences

Repository record dc:identifier

https://digitalcommons.wayne.edu/oa_dissertations/1465

OAI identifier oai:identifier

oai:digitalcommons.wayne.edu:oa_dissertations-2464