Molecular Modeling of Adsorption in Activated Carbon: Comparison of Monte Carlo Simulations with Experiment
Molecular Modeling of Adsorption in Activated Carbon: Comparison of Monte Carlo Simulations with Experiment
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DOI：
10.1007/s10450-005-1088-6
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
Jinchen Liu;P. Monson
中科院分区：
文献类型：
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作者：
Jinchen Liu;P. Monson
我们提出了多孔碳材料中吸附流体的分子模型的蒙特卡罗计算机模拟结果。使用的模型碳基于 Segarra 和 Glandt (1994) 的碳板模型。我们使用的模型每个血小板都有一个基面，结构是各向同性、无序的，血小板之间的短程相关性较弱。我们对该模型碳中的甲烷、乙烷及其混合物的吸附等温线进行了大正则蒙特卡罗模拟。我们发现总体上与实验吻合良好，并且理想吸附溶液理论相当准确地描述了混合物结果。一个例外是混合物在最高压力下的行为。在这种情况下，实验数据显示与理想吸附溶液理论和模拟结果存在显着偏差。
We present Mont Carlo computer simulation results for a molecular model of fluids adsorbed in porous carbon materials. The model carbon used is based on the platelet model for carbon of Segarra and Glandt (1994). The model we use has a single basal plane per platelet and the structure is isotropic, disordered, with weak short-range correlations between the platelets. We have performed grand canonical Monte Carlo simulations of the adsorption isotherms for methane, ethane, and their mixtures in this model carbon. We find generally good agreement with experimental and the mixture results are quite accurately described by the ideal adsorbed solution theory. An exception to this is the behavior for the mixture at the highest pressures. In this case the experimental data show significant deviations from ideal adsorbed solution theory and the simulation results.