采用巨正则系综 Monte Carlo 方法(GCMC)以及基于扩展基本度量理论和 MBWR 状态方程的密度泛函理论,研究了 77.4 K 时氮气在不同孔径的 MCM-41 分子筛中吸附的密度分布和吸附等温线.提出的平均场权重密度泛函理论,克服了平均场近似预测主体相热力学性质时的偏差,获得的密度分布和吸附等温线与 GCMC 分子模拟结果有着很好的一致性.
Grand ensemble Monte Carlo simulations and a density functional theory (DFT) based on the modified fundamental-measure theory and the modified Benedict-Webb-Rubin equation of state are used to investigate a density profile and adsorption isotherm of nitrogen in MCM-41 materials.Compared to the mean-field theory, the proposed DFT is able to reproduce the bulk properties of nitrogen. The density profiles from the DFT agree well with those from the GCMC simulations.
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