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    朱玉俊, 黄永民, 胡军, 刘洪来. 三维共价有机框架材料吸附分离CO2-CH4的计算机模拟——CO2电荷模型的影响[J]. 华东理工大学学报(自然科学版), 2011, (1): 8-15.
    引用本文: 朱玉俊, 黄永民, 胡军, 刘洪来. 三维共价有机框架材料吸附分离CO2-CH4的计算机模拟——CO2电荷模型的影响[J]. 华东理工大学学报(自然科学版), 2011, (1): 8-15.
    ZHU Yu-jun, HUANG Yong-min, HU Jun, LIU Hong-lai. Computer Simulation of CO2-CH4 Adsorption and Separation in 3D-COFs——Effect of CO2 Charge Models[J]. Journal of East China University of Science and Technology, 2011, (1): 8-15.
    Citation: ZHU Yu-jun, HUANG Yong-min, HU Jun, LIU Hong-lai. Computer Simulation of CO2-CH4 Adsorption and Separation in 3D-COFs——Effect of CO2 Charge Models[J]. Journal of East China University of Science and Technology, 2011, (1): 8-15.

    三维共价有机框架材料吸附分离CO2-CH4的计算机模拟——CO2电荷模型的影响

    Computer Simulation of CO2-CH4 Adsorption and Separation in 3D-COFs——Effect of CO2 Charge Models

    • 摘要: 共价有机框架( Covalent organic framework, COF)材料是一类具有大比表面积、低密度的多孔材料,在温室气体捕集领域中有着广泛的应用前景。采用计算机模拟研究了COF-102等框架材料对CO2-CH4混合气的吸附分离。模拟过程中,选择了4种常见的CO2电荷模型:(1) C(0.70 e)、O(-0.35 e) 、C=O键长1.16×10-10m; (2) C(0.576 e) 、O(-0.288 e) 、C=O键长1.18×10-10m; (3) C(0.544 e) 、O(-0.272 e) 、C=O键长1.18×10-10m;(4) C(0.664 5 e)、O(-0.332 25 e) 、C=O键长1.16×10-10m,框架材料的力场模型则选择了UFF(Universal Force Field)和Dreiding这两种常见的力场。根据不同力场和CO2电荷模型模拟所得到的吸附等温线和选择性,发现UFF和第(2)种电荷模型的组合与实验结果最吻合。

       

      Abstract: Covalent organic framework (COF) is a sort of porous materials with big BET and low density, which has broad potential applications in capturing of greenhouse gases. In this paper, computer simulation is adopted to investigate the adsorption and separation of CO2-CH4 in COFs such as COF-102. Four published charge models of CO2: (1) C(0.70 e) with O(-0.35 e),and the bond length of C=O is 1.16×10-10m; (2) C(0.576 e) with O(-0.288 e),and the bond length of C=O is 1.18×10-10m; (3) C(0.544 e) with O(-0.272 e),and the bond length of C=O is 1.18×10-10m; (4) C(0.664 5 e) with O(-0.332 25 e),and the bond length of C=O is 1.16×10-10m, UFF and Dreiding of COF are selected during the computer simulation. The adsorption isotherms and the selectivity of CO2-CH4 mixture in COFs were simulated by using the above charge models and force fields. Through the comparison between the simulation results and the published experiments, the simulation based on UFF and the second charge model is closest to the results of experiments.

       

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