中国石油大学学报（自然科学版）2016，Vol.40Issue(5)：135-141,7.DOI:10.3969/j.issn.1673-5005.2016.05.017
CO2在LTA型和FAU型沸石分子筛中吸附的力场研究
Study on adsorption force field of CO2 in LTA and FAU zeolites
摘要
Abstract
Adsorptions of CO2 in 4A zeolites of LTA was investigated by grand canonical Monte Carlo (GCMC) method. The influences of σ and εparameters in Dreiding force field on the simulation results were analyzed by GCMC method. The opti-mized force fields were obtained by fitting the experimental data of 4A zeolites of LTA. Then the CO2 adsorption isotherm on 5A zeolites of LTA was computed based on the obtained force fields. According to the influences of σ and ε parameters in Dreiding force field on the simulation results, the suitable force field parameters of CO2 adsorption on 5A zeolites were quick-ly obtained. Finally, CO2 adsorption isotherm on 13X zeolites of FAU was computed by the optimized force field parameters. The results show that the simulated results are in a good agreement with the experimental data. The change of cation in mo-lecular sieve has a greater influence on the adsorption force field than the molecular sieve structure, the optimized force field parameters which describe the 4A zeolites of LTA well, are suitable for the CO2 adsorption on 13X zeolites of FAU. The con-clusions are versatility.关键词
LTA型分子筛/FAU型分子筛/蒙特卡罗模拟/Dreiding力场/力场参数优化Key words
LTA zeolites/FAU zeolites/Monte Carlo simulation/Dreiding force field/optimization of force field parameters分类
能源科技引用本文复制引用
陈树军,付越,黄毅雄..CO2在LTA型和FAU型沸石分子筛中吸附的力场研究[J].中国石油大学学报（自然科学版）,2016,40(5):135-141,7.基金项目
国家自然科学基金项目(51306210和51304233) （51306210和51304233）
香江学者计划项目( XJ2013042) （ XJ2013042）
中央高校基本科研业务费专项(14CX02103A) （14CX02103A）
中国博士后基金项目(2014M560593) （2014M560593）
中国石油大学人才引进项目(Y1215038) （Y1215038）
大学生创新创业训练计划项目(20141168) （20141168）
