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 .
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
出处
《化工学报》
EI
CAS
CSCD
北大核心
2000年第1期23-30,共8页
CIESC Journal
基金
国家自然科学基金! (No 2 97760 0 4 )
国家高性能计算基金!(No 991 1 8)资助项目
关键词
巨正则系统
模拟
吸附等温线
甲烷
存储
活性炭
grand canonical ensemble Monte Carlo simulation (GCEMC),adsorption isotherm,effective storage of methane
