Date of Award
12-1984
Degree Name
Master of Arts
Department
Physics
First Advisor
Dr. David D. Carley
Second Advisor
Dr. L. Opplinger
Third Advisor
Dr. Michitoshi Soga
Access Setting
Masters Thesis-Open Access
Abstract
The use of integral equations to find radial distribution functions for computing thermodynamic properties is examined. The system considered is a simple classical fluid with interactions according to the Lennard-Jones (6-12) pair potential function. Two parametric integral equations (C and T) are studied in detail. Derivation of equation T and a power series solution are given. Computer solutions at several different temperatures, densities, and parameter values are obtained. Comparisons are made betv/een these results and results from integral equation N, PY, and HNC, and results from Monte Carlo, molecular dynamics, and power series methods. Equations C and N are found to give nearly identical results with parameters chosen in a similar way. At the reduced temperature 2.74 equation T gives good agreement with "exact" results over a wide density range. Additional studies of equation T should be done at lower temperatures where previous integral equations have not worked well.
Recommended Citation
Scherzer, Robert C., "A Study of Integral Equations for Computing Radial Distribution Functions" (1984). Masters Theses. 1549.
https://scholarworks.wmich.edu/masters_theses/1549