کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
201664 460564 2012 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Some thermodynamic properties of fluids SF6, SF6–Ar, and SF6–Kr using new HFD-like potentials including three-body interactions: The inversion method and molecular dynamics simulation
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Some thermodynamic properties of fluids SF6, SF6–Ar, and SF6–Kr using new HFD-like potentials including three-body interactions: The inversion method and molecular dynamics simulation
چکیده انگلیسی

A new pair-potential energy function of sulfur hexafluoride has been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain a Hartree–Fock dispersion (HFD)-like potential form. The pair-potential reproduces the second virial coefficient and transport properties of sulfur hexafluoride in a good accordance with experimental data over wide ranges of temperatures. Molecular dynamics (MD) simulation has been also performed to obtain pressure, self-diffusion coefficient, and radial distribution function of fluid sulfur hexafluoride at different temperatures and densities using the calculated HFD-like pair-potential. We have also obtained pressures of SF6–Ar and SF6–Kr fluid mixtures at constant temperature at different densities using new two-body HFD-like models. To take higher-body forces into account, three-body potentials of Wang and Sadus (2006) [22] and [23] and Hauschild and Prausnitz (1993) [24] have been used with the two-body HFD-like potentials of SF6, SF6–Ar, and SF6–Kr systems to improve the prediction of the calculated properties without requiring an expensive three-body calculation. The MD simulation of sulfur hexafluoride has been also used to determine a new equation of state.


► A new pair-potential of SF6 obtained via the inversion method at zero pressure.
► The potential reproduces transport properties in a good accordance with experiment.
► MD simulation performed to obtain some properties of SF6, SF6–Ar, and SF6–Kr systems.
► Two simple three-body potentials also used to improve the prediction of the results.
► The MD simulation also used to determine a new EOS for fluid SF6.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 333, 15 November 2012, Pages 1–12
نویسندگان
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