کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5411127 | 1506570 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular simulation of the thermodynamics, structural and transport properties of the liquid binary mixture methane + nitrogen
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Equilibrium molecular dynamics (MD) simulations have been carried out to determine the thermodynamics, structural and transport properties of the binary mixture CH4-N2 in the dense liquid state as a function of composition at three temperatures 110Â K, 130Â K and 155Â K. The methane molecule is represented by a single site, while the nitrogen molecule is represented by a two site plus a point quadrupole. All sites interact via Lennard-Jones pair potential with Lorentz Berthelot mixing rules for the unlike interactions. A quadrupolar interaction is added for the nitrogen-nitrogen interaction. The shear viscosity and self-diffusion coefficients at various compositions are determined in the NVT ensemble at a density obtained in the NPT ensemble when fixing the pressure value. The results obtained for the viscosity coefficient as a function of composition are found to be in good agreement with the available experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 200, Part B, December 2014, Pages 298-304
Journal: Journal of Molecular Liquids - Volume 200, Part B, December 2014, Pages 298-304
نویسندگان
F. Betaouaf, F. Cailliez, B. Rousseau, F. Ould-Kaddour,