Evaluation of the adsorption potentials of argon and methane on the adsorption behavior on carbon surfaces
We investigate the effects of adsorption potentials of argon and methane on their adsorption behavior on carbon surfaces. This is studied theoretically with the aid of the Grand Canonical Monte Carlo simulation, and here we particularly consider two commonly used intermolecular potential equations; Lennard-Jones 12-6 and Buckingham Exp-6. The repulsive component of the Exp-6 equation is known to have a theoretical basis and it is different from that described by the LJ 12-6 equation. Therefore it is imperative to compare the performance of these models in the description of adsorption of simple gases (argon and methane) on carbon surfaces. The interaction energy between a fluid particle and a flat carbon surface for the LJ 12-6 and Exp-6 equations is described by the Steele 10-4-3 equation and the Crowell-Chang equation, respectively. While the Steele equation is popularly used, the CrowellChang is practically ignored since its inception in 19631. Since the Buckingham Exp-6 has been claimed to be a better equation to describe bulk properties, such as the vapor-liquid equilibria, it is essential that we investigate the role of the Crowell-Chang equation in its description of adsorption and its comparison with the Steele equation.
Molecular simulation Argon Methane Lennard-Jones Ezponential-6
C.Y. Fan M. A. Razak D. D. Do
School of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia Depa School of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia
国际会议
徐州
英文
38-46
2009-09-24（万方平台首次上网日期，不代表论文的发表时间）