Prediction of adsorption of small molecules in porous materials based on <Emphasis Type="Italic">ab initio</Emphasis> force field method |
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Authors: | LianChi Liu Jia Fu Huai Sun |
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Institution: | (1) School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai, 200240, China |
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Abstract: | 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.
Supported by the National “973” Program (Grant No. 2007CB209701, 2003CB615804) |
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Keywords: | Porous materials adsorption ab initio force field Grand Canonical ensemble Monte Carlo |
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