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Saturday May 16, 2020
AUTHOR:
Christopher Truksa
FACULTY: Dr. Caleb Tormey
DEPARTMENT: Chemistry
Simulation and theory are the two main approaches to molecular modelling of liquids. The molecular dynamics is accurate, but slow, while theory is fast, but inaccurate. The overarching goal of the research group was to develop software that combines the speed and the accuracy in what's called two-molecule RISM. The goal of this research was to modify molecular dynamics software so as to validate the results of the new software against known results. Theoretical models like RISM are difficult to solve for liquids with attractive potentials. However, in high density melts the repulsive potential explains most of the structure of the system. The main task was to incorporate a repulsive Lennard-Jones potential to GROMACS. The research confirmed results from Curro's paper of polyethylene melts, using full LJ potentials by comparing radial distribution functions (RDFs). The simulations were systems of 512 polyethylene chains consisting of 24 monomer units at a density of 732 g/L and a temperature of 405K for a duration of 10 nanoseconds. RDFs are is a measure of average density around a site. Success in adding the repulsive function to GROMACS was not achieved, though continuing research is being pursued in an effort to do so.
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