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