Virial coefficients & equations of state for Malescio - Pellicane and Gaussian core potential models
Josyula, Venkata Suryanarayana Murthy
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This 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.