An Investigation Into the Application of Coarse-Grain Modelling Methods to Solvents in the Bulk Phase
Open Access
Author:
Zele, Joseph
Area of Honors:
Chemical Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
William George Noid, Thesis Supervisor Wayne Roger Curtis, Thesis Honors Advisor
Keywords:
Molecular Dynamics Coarse-Grain Models Atomistic Force Field GROMACS Coarse-Grain Potential
Abstract:
The computational methods which are currently available for performing atomistic molecular
dynamics simulations require enormous amounts of computing resources and are thus rendered
impractical for application to many systems. Chemical phenomena which occur over large length
or time scales are generally beyond the ability of most researchers to simulate with complex
systems or systems requiring simulations lasting for more than one hundred nanoseconds taking
weeks or even months to complete. An alternative approach of developing coarse-grain models
to use in place of the traditional atomistic models is adopted here and investigated for increased
efficiency, and accuracy with emphasis on system structure. In particular two homogeneous
systems of bulk-phase solvent are investigated using cyclohexane and 1,4-dioxane as the
solvents of interest. Conclusions as to the success of the coarse-grain models are developed by
comparing the radial distribution functions of the coarse-grain simulations to those of the
corresponding atomistic simulations, and by comparing the densities of these simulations to
experimental data.
