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Wenliang Li and Jingping Zhang Multiscale simulation of pollution gases adsorption in porous organic cage CC3 Journal of Computational Chemistry 35

Version of Record online: 12 NOV 2013 | DOI: 10.1002/jcc.23486

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A general multiscale simulation procedure is proposed to accurately predict the uptake of pollutant gases such as CO2, SO2, H2S, and CO in porous organic cages CC3. The simulated CO2 loading is in good agreement with the experimental one, and there is low deviation in the fitting procedure for H2S and CO, demonstrating that the approach can predict gases in novel porous materials.

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