Fizika Nizkikh Temperatur: Volume 45, Number 3 (March 2019), p. 294-300    ( to contents , go back )

Thermodynamic properties of CH4, CCl4 and CF4 on the melting line. Theory and computer simulation

L.N. Yakub and E.S. Bodiul

V.S. Martynovsky Institute of Refrigeration, Cryotechnology and Energetics, Odessa National Academy of Food Technologies, Ukraine
E-mail: lydia.yakub@gmail.com

Received October 24, 2018

Abstract

Thermodynamic properties of the condensed phases of methane CH4, carbon tetrafluoride CF4 and carbon tetrachloride CCl4 on the melting line and in the high-pressure region were studied using the equations of state developed earlier for methane in the framework of the thermodynamic perturbation theory. We also present the results of Monte Carlo computer simulations of fcc phases of methane, carbon tetrachloride, and of the monoclinic tetrafluoromethane phase using a potential model that takes into account both the central and octupole–octupole interaction. The contribution of the octupole–octupole interaction to the thermodynamic properties of crystals are evaluated. The simulation results are compared with the available experimental data on the sublimation and melting lines, as well as to results of previous calculations based on the equations of state.

Key words: thermodynamic properties, methane, perturbation theory, Monte Carlo simulations, molecular crystals.

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