Molecular Simulation of Equilibrium Adsorption of Nitrogen and Oxygen both in Slit Pore and on Membrane Surface

Abstract

Abstract: Monte Carlo molecular simulation is employed to investigate the equilibrium adsorption of nitrogen and oxygen in the slit pore and on the carbon membrane surface.The interactions among all kinds of molecules are modeled with Shifted-Lennard-Jones potential.The results obtained display the oxygen density distribution both in the slit pore and on the membrane surface varying with the change of pore width and membrane length at 303 K and 10 MPa.The excess adsorption isotherms(which measure the increased density in the slit pore,relative to that of the bulk fluid) per unit volume of both nitrogen and oxygen at 303 K show a maximum at a particular value of the pressure.The principal conclusions of this work are as follows:(1) the entrance-pore effect on the density distribution of gas in the slit pore is distinct;(2) the excess adsorption in the pore increases with the decrease of slit pore width;(3) the membrane model plays a significant role in the excess adsorption on the membrane surface.

Key words: Monte Carlo simulation, Carbon membrane, Slit pore, Gas adsorption

CLC Number:

O647.3

TrendMD:

WANG Shu-Mei, GAO Guang-Hua, YU Yang-Xin, WANG Xiao-Lin. Molecular Simulation of Equilibrium Adsorption of Nitrogen and Oxygen both in Slit Pore and on Membrane Surface[J]. Chem. J. Chinese Universities, 2005, 26(11): 2113.

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Molecular Simulation of Equilibrium Adsorption of Nitrogen and Oxygen both in Slit Pore and on Membrane Surface

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