Cover Image, Volume 35, Issue 2


Abstract

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To accurately predict the adsorption of pollution gases (CO2, SO2, H2S, 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 CO2 uptake between GCMC simulation results and experimental data. The low deviation for SO2, H2S, and CO makes the approach suitable for predicting gases in novel porous materials.

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