Keyvanloo Zahra, Nakhaei Pour Ali, Moosavi Fateme
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran.
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran.
J Mol Graph Model. 2022 Nov;116:108275. doi: 10.1016/j.jmgm.2022.108275. Epub 2022 Jul 14.
The adsorption and diffusion of synthesis gas components (methanol, ethanol, H, CO and CO molecules) in ZIF-7 by grand canonical Monte Carlo and molecular dynamics simulation were investigated. The initial diffusion coefficient at the beginning of the process depends on the kinetic diameter of the guest molecules. Also, the diffusion coefficient at equilibrium conditions probably depends on the interaction between the guest molecules with the ZIF-7 framework. The radial distribution function results indicate that the distribution of guest molecules in the framework is affected by the interaction between the guest molecules. These results indicate that the CO, CO, and H guest molecules are adsorbed on both the Zn metal atom and the organic linker (especially the C atom). In contrast, the organic linker is the most favorable adsorption site for methanol and ethanol guest molecules. In addition, the diffusion coefficient of guest molecules in binary mixtures is related to the attraction or repulsion between the guest molecules.
通过巨正则蒙特卡罗和分子动力学模拟研究了合成气组分（甲醇、乙醇、H、CO和CO分子）在ZIF-7中的吸附和扩散。过程开始时的初始扩散系数取决于客体分子的动力学直径。此外，平衡条件下的扩散系数可能取决于客体分子与ZIF-7骨架之间的相互作用。径向分布函数结果表明，客体分子在骨架中的分布受客体分子之间相互作用的影响。这些结果表明，CO、CO和H客体分子吸附在Zn金属原子和有机连接体上（特别是C原子）。相比之下，有机连接体是甲醇和乙醇客体分子最有利的吸附位点。此外，二元混合物中客体分子的扩散系数与客体分子之间的吸引或排斥有关。
