Prediction of phase behavior of nanoconfined Lennard-Jones fluids with density functional theory based on the first-order mean spherical approximation

The Journal of Chemical Physics
Jianguo MiYi-Gui Li

Abstract

The recently proposed first-order mean spherical approximation (FMSA) [Y. Tang, J. Chem. Phys. 121, 10605 (2004)] for inhomogeneous fluids is extended to study the phase behavior of nanoconfined Lennard-Jones fluids, which is consistent with the phase equilibria calculation of the corresponding bulk fluid. With a combination of fundamental measure theory, FMSA provides Helmholtz free energy and direct correlation function to formulate density functional theory, which implementation is as easy as the mean-field theory. Following previous success in predicting density profiles inside slit pores, this work is focused specially on the vapor-liquid equilibrium of the Lennard-Jones fluids inside these pores. It is found that outside the critical region FMSA predicts well the equilibrium diagram of slit pores with the sizes of 5.0, 7.5, and 10 molecular diameters by comparing with available computer simulation data. As a quantitative method, FMSA can be treated as an extension from its bulk calculation, while the mean-field theory is only qualitative, as its bulk version.

References

Nov 1, 1985·Physical Review A: General Physics·W A Curtin, N W Ashcroft
Jun 30, 1986·Physical Review Letters·W A Curtin, N W Ashcroft
Apr 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M Müller, K Binder
Jul 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·P I RavikovitchA V Neimark
Jul 13, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Andrzej PatrykiejewZofia Sokołowska
Aug 11, 2004·Langmuir : the ACS Journal of Surfaces and Colloids·D D Do, H D Do
Aug 25, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Yiping Tang, Jianzhong Wu
Nov 20, 2004·The Journal of Chemical Physics·Yiping Tang

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Citations

Sep 18, 2012·The Journal of Chemical Physics·Stepan P HlushakPeter T Cummings
Oct 23, 2012·The Journal of Chemical Physics·Kai GongWalter G Chapman
Feb 2, 2011·The Journal of Chemical Physics·M BorówkoJ Ilnytskyi
May 10, 2011·The Journal of Chemical Physics·Zhehui JinJianzhong Wu
Mar 27, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Yuli XuYing Hu

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