Prediction of adsorption of small molecules in porous materials based on ab initio force field method  

作　　者：LIU LianChi  FU Jia  SUN Huai 

机构地区：[1]School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China

出　　处：《Science China Chemistry》2008年第8期760-767,共8页中国科学（化学英文版）

基　　金：Supported by the National "973" Program (Grant No. 2007CB209701, 2003CB615804)

摘　　要：Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied research in chemical engineering and material sciences. In this work,we report an approach based on grand canonical ensemble Monte Carlo(GCMC) simulations and ab initio force fields. We calculated the adsorption curves of ammonia in ZSM-5 zeolite and hydrogen in MOF-5(a metal-organic-framework material). The predictions agree well with experimental data. Because the predictions are based on the first principle force fields,this approach can be used for the adsorption prediction of new molecules or materials without experimental data as guidance.Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied research in chemical engineering and material sciences. In this work, we report an approach based on grand canonical ensemble Monte Carlo (GCMC) simulations and ab initio force fields. We calculated the adsorption curves of ammonia in ZSM-5 zeolite and hydrogen in MOF-5 (a metal-organic-framework material). The predictions agree well with experimental data. Because the predictions are based on the first principle force fields, this approach can be used for the adsorption prediction of new molecules or materials without experimental data as guidance.

关 键 词：Porous materials ADSORPTION ab INITIO force field GRAND CANONICAL ensemble MONTE Carlo 

分 类 号：O647.31[理学—物理化学]