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Cover Image, Volume 35, Issue 2
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23512
Subject(s) - cover (algebra) , volume (thermodynamics) , computer science , field (mathematics) , image (mathematics) , scale (ratio) , adsorption , chemistry , thermodynamics , artificial intelligence , physics , mathematics , cartography , geography , engineering , mechanical engineering , pure mathematics
To accurately predict the adsorption of pollution gases (CO 2 , SO 2 , H 2 S, and CO) in a porous organic cage CC3, Wenliang Li and Jingping Zhang propose a general multi‐scale simulation procedure on page 174 . In detail, the B2PLYP‐D3/def2‐TZVPP method is validated by CCSD(T)/CBS and then used to produce reference data for fitting an intermolecular force field vdW3 that is subsequently used in grand canonical Monte Carlo (GCMC) simulations. There is good agreement of CO 2 uptake between GCMC simulation results and experimental data. The low deviation for SO 2 , H 2 S, and CO makes the approach suitable for predicting gases in novel porous materials.