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dc.contributor.authorJosyula, Venkata Suryanarayana Murthy
dc.date.accessioned2016-03-31T14:20:43Z
dc.date.available2016-03-31T14:20:43Z
dc.date.issued2011
dc.identifier.isbn9781124730745
dc.identifier.other879637690
dc.identifier.urihttp://hdl.handle.net/10477/47069
dc.description.abstractThis work utilizes Mayer Sampling Monte Carlo technique with overlap sampling to evaluate the virial coefficients up to B 7 for Malescio - Pellicane fluid, a 2-D square shoulder system, and Gaussian core potential model. Values are reported for temperatures ranging from T = 0.01 to T = 2.0, where temperature is given in energy parameter units. While no previous data for square-shoulder model have been published previously, the results obtained for Gaussian core model supplement values for the lower-order coefficients B 2 and B 3 available from literature. MD simulations are carried out for Malescio - Pellicane system and the results are checked with those obtained from MC simulations for consistency. Also, the configurational energy of the square-shoulder system is evaluated to identify the heat signatures for structural transitions as suggested in literature. Convergence of the virial expansion developed for both these models is calculated; while the expansion for Malescio - Pellicane system falls short of the region where structural transitions begin, the expansion for Gaussian core model shows an improvement when compared to the one published in literature.
dc.languageEnglish
dc.sourceDissertations & Theses @ SUNY Buffalo,ProQuest Dissertations & Theses Global
dc.subjectApplied sciences
dc.titleVirial coefficients & equations of state for Malescio - Pellicane and Gaussian core potential models
dc.typeDissertation/Thesis


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