Phase Coexistence Properties of Polarizable Stockmayer Fluids

Details Phase Coexistence Properties of Polarizable Stockmayer Fluids Phase Coexistence Properties of Polarizable Stockmayer Fluids

1996-10-30

arxiv.org/abs/physics/9610022v1

Physics

Chemical Physics

11 pages, including 9 figures. Data for figures available from http://argo.cheme.cornell.edu/papers/pol_st_96/ . Submitted to

Scientific paper

10.1063/1.473082

We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles equal to 1.0 and 2.0 and reduced polarizabilities equal to 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim's renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10 % for the higher dipole moment we studied.

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