分子动力学模拟预测CO_2和CH_4在DDR膜中的吸附现象  

PREDICTION OF ADSORPTION PROPERTIES OF CO_2 AND CH_4 ON DDR MEMBRANE VIA MOLECULAR DYNAMICS SIMULATION

作　　者：王胜强[1] 杨建华[1] 胡祖美[1] 王金渠[1] 

机构地区：[1]大连理工大学精细化工国家重点实验室,辽宁大连116012

出　　处：《石油学报（石油加工）》2009年第2期253-257,共5页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家自然科学基金项目(20606004)资助

摘　　要：研究了CO2和CH4作为单一组分和混合组分在DDR膜中的吸附平衡。采用GCMC方法模拟了二者在DDR膜中的吸附曲线。结果表明,CO2和CH4单一组分的吸附模型符合Langmuir吸附模型;等摩尔的CO2-CH4混合物在DDR膜中吸附时,二者发生了竞争吸附,CO2的吸附占主要地位。在298 K下,模拟得到的CO2和CH4在DDR膜中的吸附平衡常数分别为0.0081和0.0033(kPa)-1,与文献值0.0089和0.0029(kPa)-1吻合良好,说明模拟所采用参数的准确性。Adsorption equilibrium for the single and binary systems of CO2 and CH4 on a DDR membrane was studied. Their adsorption isotherms on DDR membrane were simulated by Grand Canonical Monte Carlo （GCMC） simulation techniques. It was proved that the model of pure CO2 and CH4 gases adsorbed in DDR membrane can be described by Langmuir theory veraciously. Adsorption on the DDR membrane was favorable for CO2, and the competitive adsorption on DDR membrane took place in CO2-CH4 mixture with the same molar ratio of 50%. The adsorption equilibrium constants （K） of CO2 and CH4 on DDR membrane calculated at 298 K were 0.0081 kPa1 and 0.0033（kPa） 1, respectively, which agreed with the reference results, 0. 0089 kPa 1 and 0. 0029（kPa）^-1 , indicating that the parameters used in the model of adsorption simulation were all correct.

关 键 词：DDR膜 吸附 分子动力学模拟 

分 类 号：TQ028.8[化学工程]