Tạp chí Đại học Thủ Dầu Một, S. 4 (2012)

Cỡ chữ:  Nhỏ  Vừa  Lớn

Monte Carlo simulation of vapor-liquid equilibria of liquid fluorine using new AB Intio intermolecular interaction potentials

Phạm Văn Tất, Trần Thị Tuyết Mai, U.K. Deiters

Tóm tắt


This paper presents vapor-liquid equilibria of pure fluid fluorine which were predicted by Gibbs Ensemble Monte Carlo (GEMC) simulation techniques using our two new 5-site intermolecular pair potentials ab initio. The ab initio pair potentials were established from coupled-cluster calculations, using the CCSD(T) level of theory and Dunning's correlation consistent basis sets aug-cc-pVmZ (m =2, 3) [8]. The coexistence phase diagram, and the resulting critical properties, thermodynamic properties, vapor pressures and orthobaric densities are found to correspond well with the experimental data.


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Tạp chí Đại học Thủ Dầu Một, ISSN: 1859-4433