GRAND CANONICAL ENSEMBLE MONTE CARLO SIMULATION OF  ADSORPTION STORAGE OF METHANE IN SLIT MICROPORES

曹达鹏; 高广图; 汪文川

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GRAND CANONICAL ENSEMBLE MONTE CARLO SIMULATION OF ADSORPTION STORAGE OF METHANE IN SLIT MICROPORES

更新时间：2025-12-16

- GRAND CANONICAL ENSEMBLE MONTE CARLO SIMULATION OF ADSORPTION STORAGE OF METHANE IN SLIT MICROPORES
- CIESC Journal Issue 1, (2000)
- 作者机构：
  
  北京化工大学化学工程学院!北京100029,北京化工大学化学工程学院!北京100029,北京化工大学化学工程学院,北京,100029
- 作者简介：
- 基金信息：
- DOI：
  CLC： Q013.1
- Online First：25 February 2000，
  
  Published：25 February 2000
- 稿件说明：
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曹达鹏, 高广图, 汪文川. GRAND CANONICAL ENSEMBLE MONTE CARLO SIMULATION OF ADSORPTION STORAGE OF METHANE IN SLIT MICROPORES[J]. CIESC Journal, 2000, (1).
DOI：

曹达鹏, 高广图, 汪文川. GRAND CANONICAL ENSEMBLE MONTE CARLO SIMULATION OF ADSORPTION STORAGE OF METHANE IN SLIT MICROPORES[J]. CIESC Journal, 2000, (1). DOI：

摘要

用巨正则系综MonteCarlo方法模拟了甲烷在活性炭孔中的吸附行为 .在此模拟中

甲烷分子采用单点LJ球型分子模型

狭缝活性炭孔墙采用 1 0 4 3模型 .在低温时 (T =74 0 5K)

模拟并观察到了甲烷分子在狭缝活性炭孔中的吸附、脱附以及毛细凝聚现象

得到了吸附等温线和孔中流体的局部密度轮廓图 .同时

把所得的数据与Jiang、Rhykerd和Gubbins的模拟结果进行了比较

结果表明

模拟方法是正确的 .在此基础上

进一步模拟了常温下 (T =30 0K)甲烷分子在狭缝活性炭孔中的吸附存储行为

得到了常温下甲烷在不同孔宽活性炭孔中的吸附等温线、有效存储量随压力变化的图像以及有效存储量随孔宽变化的图像

并求出了狭缝孔吸附存储甲烷的最佳孔宽和合理的吸附压力 .

Abstract

Adsorption behavior of methane has been simulated by using the grand canonical ensemble Monte Carlo (GCEMC) method Methane is modeled as a spherical LJ molecule

and the 10 4 3 potential is used for the description of the interaction between methane and a slit pore in the GCEMC simulation To test our program

adsorption

desorption and capillary condensation are simulated at T =74 05 K The adsorption isotherm and local density profiles obtained are in good agreement with data from Jiang et al Then

the adsorption storage behavior of methane in various slit pores at T =300 K is simulated The adsorption isotherms and effective storage values changing with pressures and slit pore widths are presented The best slit width and reasonable adsorption pressures for the adsorption of methane at T =300 K are recommend

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