Pang Yujia, Li Wenliang, Zhang Jingping
Jilin Province Key Laboratory of Organic Functional Molecular Design & Synthesis, Advanced Energy Materials Research Center, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China.
J Comput Chem. 2017 Sep 15;38(24):2100-2107. doi: 10.1002/jcc.24858. Epub 2017 Jun 19.
A novel type of porous organic frameworks, based on Mg-porphyrin, with diamond-like topology, named POF-Mgs is computationally designed, and the gas uptakes of CO , H , N , and H O in POF-Mgs are investigated by Grand canonical Monte Carlo simulations based on first-principles derived force fields (FF). The FF, which describes the interactions between POF-Mgs and gases, are fitted by dispersion corrected double-hybrid density functional theory, B2PLYP-D3. The good agreement between the obtained FF and the first-principle energies data confirms the reliability of the FF. Furthermore our simulation shows the presence of a small amount of H O (≤ 0.01 kPa) does not much affect the adsorption quantity of CO , but the presence of higher partial pressure of H O (≥ 0.1 kPa) results in the CO adsorption decrease significantly. The good performance of POF-Mgs in the simulation inspires us to design novel porous materials experimentally for gas adsorption and purification. © 2017 Wiley Periodicals, Inc.
一种基于镁卟啉、具有类金刚石拓扑结构的新型多孔有机骨架材料，命名为POF-Mgs，通过基于第一性原理推导的力场（FF）的巨正则蒙特卡罗模拟，对其在POF-Mgs中对CO、H、N和H₂O的气体吸附进行了计算设计和研究。描述POF-Mgs与气体之间相互作用的FF，通过色散校正双杂化密度泛函理论B2PLYP-D3进行拟合。所得FF与第一性原理能量数据之间的良好一致性证实了FF的可靠性。此外，我们的模拟表明，少量H₂O（≤0.01 kPa）的存在对CO的吸附量影响不大，但较高分压的H₂O（≥0.1 kPa）的存在会导致CO吸附量显著下降。POF-Mgs在模拟中的良好性能激励我们通过实验设计新型多孔材料用于气体吸附和净化。©2017威利期刊公司
