【摘 要】
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A general multiscale simulation procedure is proposed to accurate predict the uptakes of pollution gases such as CO2, SO2, H2S, and CO in one of the most in
【机 构】
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Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
【出 处】
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International Conference on Theoretical and High Performance
论文部分内容阅读
A general multiscale simulation procedure is proposed to accurate predict the uptakes of pollution gases such as CO2, SO2, H2S, and CO in one of the most investigated porous organic cages CC3 by using a sophisticated force field vdW3 fitted by double hybrid functional (B2PLYP) with a dispersion correction (D3) separately for gas-gas and CC3-gas interactions.The fitted vdW3 was employed in grand canonical Monte Carlo (GCMC) simulations.Good comparison with CCSD(T)/CBS interaction energies make the B2PLYP-D3 results reliable for our purpose.The good agreement of simulated CO2 loading with experimental one and the low deviation in the fitting procedure for H2S and CO make our approach available in predicting gases in novel porous materials.
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