金属-有机骨架材料(MOF)的分类.pptx

金属-有机骨架材料（MOF）的分类 及其在计算化学的发展和前景;Content;A.常见的金属-有机骨架材料分类;通过使用含更长的二羧酸配体反应物，IRMOF系列化合物的孔道尺寸可以增大到28.8?，孔隙率从55.8%增大到91.1%，大大超过了沸石的孔隙率。;ZIF材料;CPL系列材料;MIL系列材料;PCN材料;UiO系列材料;B.MOF材料的计算化学研究方法及应用;Experimental?Computational combination;The corresponding isotherms from the GCMC simulation, which agree with experimentally measured values to within 13%, validating our chosen OPLS parameters for these systems.;;RSC Adv., 2014, 4, 16503;GCMC simulation methods;Force field validation;The effect of structure on the excess CH4 uptake follows the order ZIF8HL ZIF-8 ZIF8_55CH4UC ZIF8_ja3;Adsorption sites;The CH4 adsorption isotherms for four different initial structures of ZIF-8 at 298 K have been computed using GCMC simulations with the proposed force field adsorption isotherms for four gases such as CH4, H2, CO2 and N2 at different temperatures were computed using GCMC simulation and were found to be in a good agreement with the experimental data. In the case of H2, the probability density distribution profiles indicate that the preferential adsorption sites of H2 molecules in ZIF-8 are located close to the MeIM rings where the host–guest VDW interactions are maximal, as revealed by the potential energy surfaces (PES). ;MOF材料模拟的前景