Title page for ETD etd-06062008-165017


Type of Document Dissertation
Author Gregory, Victor Paul
URN etd-06062008-165017
Title Monte Carlo computer simulation of the Lennard-Jones and Stockmayer fluid phase diagrams
Degree PhD
Department Chemistry
Advisory Committee
Advisor Name Title
Schug, John C. Committee Chair
Field, Paul E. Committee Member
Marand, Hervé L. Committee Member
Schick, G. Alan Committee Member
Williams, Clayton D. Committee Member
Keywords
  • Thermodynamic potentials
Date of Defense 1994-02-05
Availability restricted
Abstract

The isotherms of the Lennard-Jones fluid and the Stockmayer fluid are calculated by Monte Carlo computer simulation using the constant NpT ensemble. Empirical coefficients are determined for a truncated virial equation of state fitted to our data. Spinodal points are located for each temperature and fluid. For temperatures less than 0.90 of the critical temperature, we succeeded in temporarily isolating clusters during the gas to liquid transition for the LJ fluid. Density profiles are calculated for clusters at and above the spinodal pressures. The clusters above the spinodal pressure have liquid-like densities at their centers and are identified as critical condensation clusters. The clusters at the spinodal increase in size with temperature and have densities roughly half as dense as the equilibrium liquid at their centers. It is found that the results are essentially system size independent.

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