Monte Carlo computer simulation of sub-critical Lennard-Jones particles

Cluster characteristics of the 3D Lennard-Jones, LJ, fluid are determined by Metropolis Monte Carlo computer simulations. The percolation probability and cluster distribution is calculated for several state points in the gas-liquid equilibrium region of the LJ fluid. The cluster number distribution is used to analyze the distribution of clusters above and below the percolation threshold. Using scaling theory, the critical exponent, Ï , is determined from the cluster distributions. Deviation from the scaling law is evaluated using a modified scaling law that includes a surface term. It is found that the surface term is unnecessary in the gas-like area of the phase diagram. The density profiles of large non-percolating clusters are calculated in order to study the surface structure of the clusters. The coordination number within a cluster is calculated directly in the simulation and, with the cluster energy, is used to discern the amount of "liquid-like" structure of the cluster. The radius of gyration, R g, as a function of cluster size determines the fractal dimension, D f of the non-percolating and clusters above and below the percolation threshold density. Finite size effects are briefly studied and presented for a few of points.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemistry

Department dc:contributor.department

Chemistry

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

1991

Author dc:creator

• Gregory, Victor Paul

Chair dc:contributor.committeechair

• Schug, John C.

Committee members dc:contributor.committeemember

• Marand, Hervé L.
• Schick, G. Alan

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en

Dc Identifier Other

etd-11242009-020125

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/45998