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CO2在LTA型和FAU型沸石分子筛中吸附的力场研究
陈树军,付越,黄毅雄
(中国石油大学储运与建筑工程学院,山东青岛 266580)
摘要:
采用巨正则系综的蒙特卡罗法,利用几种通用力场对LTA型4A分子筛吸附CO2进行模拟研究,基于Dreiding力场分析力场参数σ和ε对模拟结果的影响,得到适用于4A分子筛吸附CO2的准确Dreiding力场参数。将该力场参数应用到LTA型5A分子筛吸附模拟中,得到5A分子筛吸附模拟的力场参数。最后将4A分子筛吸附CO2的力场参数应用到FAU型13X分子筛的吸附模拟中。结果表明:模拟结果与实验数据吻合较好,分子筛阳离子的改变对吸附力场影响较大,而分子筛结构对力场的影响相对较小。与13X具有同种阳离子的4A分子筛力场参数可直接作为13X分子筛的力场,具有通用性。
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
DOI:10.3969/j.issn.1673-5005.2016.05.017
分类号::TE 53
文献标识码:A
基金项目:国家自然科学基金项目(51306210和51304233);香江学者计划项目(XJ2013042);中央高校基本科研业务费专项(14CX02103A);中国博士后基金项目(2014M560593);中国石油大学人才引进项目(Y1215038);大学生创新创业训练计划项目(20141168)
Study on adsorption force field of CO2 in LTA and FAU zeolites
CHEN Shujun, FU Yue, HUANG Yixiong
(College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao 266580, China)
Abstract:
Adsorptions of CO2 in 4A zeolites of LTA was investigated by grand canonical Monte Carlo (GCMC) method. The influences of σ and ε parameters in Dreiding force field on the simulation results were analyzed by GCMC method. The optimized 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 quickly 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 molecular 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 conclusions are versatility.
Key words:  LTA zeolites  FAU zeolites  Monte Carlo simulation  Dreiding force field  optimization of force field parameters
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