Virial coefficients & equations of state for Malescio - Pellicane and Gaussian core potential models | Posted on:2012-12-14 | Degree:M.S | Type:Thesis | University:State University of New York at Buffalo | Candidate:Josyula, Venkata Suryanarayana Murthy | Full Text:PDF | GTID:2460390011459516 | Subject:Engineering | Abstract/Summary: | | This work utilizes Mayer Sampling Monte Carlo technique with overlap sampling to evaluate the virial coefficients up to B7 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 B2 and B3 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. | Keywords/Search Tags: | Gaussian core, Model, Virial, Coefficients, Malescio, Pellicane | | Related items |
| |
|