Monte Carlo computer simulation of the Lennard-Jones and Stockmayer fluid phase diagrams

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dc.contributor.authorGregory, Victor Paulen
dc.contributor.committeechairSchug, John C.en
dc.contributor.committeememberField, Paul E.en
dc.contributor.committeememberMarand, Hervé L.en
dc.contributor.committeememberSchick, G. Alanen
dc.contributor.committeememberWilliams, Clayton D.en
dc.contributor.departmentChemistryen
dc.date.accessioned2014-03-14T21:13:54Zen
dc.date.adate2008-06-06en
dc.date.available2014-03-14T21:13:54Zen
dc.date.issued1994-02-05en
dc.date.rdate2008-06-06en
dc.date.sdate2008-06-06en
dc.description.abstractThe 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.en
dc.description.degreePh. D.en
dc.format.extentvi, 104 leavesen
dc.format.mediumBTDen
dc.format.mimetypeapplication/pdfen
dc.identifier.otheretd-06062008-165017en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-06062008-165017/en
dc.identifier.urihttp://hdl.handle.net/10919/38318en
dc.language.isoenen
dc.publisherVirginia Techen
dc.relation.haspartLD5655.V856_1994.G744.pdfen
dc.relation.isformatofOCLC# 30935093en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.lccLD5655.V856 1994.G744en
dc.subject.lcshMonte Carlo method -- Computer programsen
dc.subject.lcshPhase diagrams -- Computer simulationen
dc.subject.lcshThermodynamic potentials -- Computer simulationen
dc.titleMonte Carlo computer simulation of the Lennard-Jones and Stockmayer fluid phase diagramsen
dc.typeDissertationen
dc.type.dcmitypeTexten
thesis.degree.disciplineChemistryen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.leveldoctoralen
thesis.degree.namePh. D.en

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