Marek Cyran

Abstract

The structure of liquids is central to their thermodynamic properties and is described in a probabilistic manner. The structure is a consequence of the forces between the molecules and may be investigated with the use of many techniques. One of these techniques is the use of computer simulation, and in particular the techniques are called Monte Carlo Statistical Thermodynamic simulation, and Molecular Dynamics. In this thesis we construct a program that is capable of carrying out Event-Driven Molecular Dynamics simulation of mixtures of particles that have stepwise constant pair potential energies. We have implemented our simulation for the case of square-well particles that have a hard impenetrable core surrounded by a attractive potential well. Such mixtures are important for understanding the behavior of biological macromolecules at the high concentrations that occur in living cells. To test our implementation we have compared the resulting pair correlation functions with those that result from Monte Carlo simulations. While these pair correlation functions are in rather close agreement there remain discrepancies that remain to be resolved.

Library of Congress Subject Headings

Molecular dynamics--Computer simulation; Molecular dynamics--Mathematical models; Liquids

Publication Date

8-1-2010

Document Type

Thesis

Department, Program, or Center

School of Mathematical Sciences (COS)

Advisor

Harkin, Anthony

Advisor/Committee Member

Ross, David

Advisor/Committee Member

Thurston, George

Comments

Note: imported from RIT’s Digital Media Library running on DSpace to RIT Scholar Works. Physical copy available through RIT's The Wallace Library at: QP517.M65 C97 2010

Campus

RIT – Main Campus

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