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

• Дата: 2019
• Автори: Yakub, L.N., Bodiul, E.S.
• Формат: Стаття
• Мова: English
• Опубліковано: Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України 2019
• Назва видання: Физика низких температур
• Теми: Спеціальний випуск. “Proceedings of 12th International Conference on Cryocrystals and Quantum Crystals (CC-2018)” (Wrocław, Poland, August 26–31, 2018)
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/175949
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Thermodynamic properties of CH₄, CCl₄ and CF₄ on the melting line. Theory and computer simulation / L.N. Yakub, E.S. Bodiul // Физика низких температур. — 2019. — Т. 45, № 3. — С. 294-300. — Бібліогр.: 24 назв. — англ.

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.