Gibbs系综Monte Carlo模拟甲烷的吸附平衡

Gibbs Ensemble Monte Carlo Simulation of Adsorption Equilibrium of Methane

在２６３、２９８和 ３１３Ｋ下，对甲烷在１．９１ｎｍ的活性炭孔中的吸附平衡进行了 Ｇｉｂｂｓ系综 Ｍｏｎｔｅ Ｃａｒｌｏ（ＧＥＭＣ）模拟的研究．改进了ＧＥＭＣ方法，使之可用于模拟指定压力下的吸附平衡．通过改进的ＧＥＭＣ模拟，得到了在 １.９１ｎｍ的活性炭中甲烷在 ２６３、２９８和 ３１３ Ｋ时的吸附等温线；发现２６３Ｋ时的超额吸附量要大于２９８Ｋ、３１３Ｋ时的超额吸附量；且不同温度下的超额吸附等温线均存在一最大超额吸附．２６３ Ｋ时，超额吸附量在５．０ ＭＰａ时出现最大值；而 ２９８ Ｋ、３１３ Ｋ时超额吸附量则在 ７．０ ＭＰａ时出现最大值．此工作为不同温度下天然气吸附存贮过程的开发及设计提供了依据．

The adsorption equilibrium of methane in activated carbon was simulated by the Gibbs ensemble Monte Carlo (GEMC) method. A modified GEMC method was proposed to simulate the adsorption equilibrium at a specified pressure. The excess adsorption at 263 K is larger than that at 298 K or 313 K. There exists a maximum excess adsorption at each temperature. At 263 K, the excess adsorption reaches the maximum at 5. 0 MPa; while at 298 K or 313 K, the excess adsorption reaches the maximum at about 7. 0 MPa.