第一性原理派生力场模拟气体在系列1,4-亚苯基-2’,5’-二噻吩环中的吸附
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- 英文论文题名：Simulations of Gas Adsorption in Thiophene-Based Cyclo-1,4-phenylene-2′,5′-thienylenes Using First-Principles-derived Force Field
- 论文作者：庞羽佳 ; 李文亮 ; 张景萍
- 英文论文作者：Yujia Pang ; Wenliang Li ; Jingping Zhang ; Faculty of Chemistry ; Northeast Normal University
- 年：2016
- 作者机构：东北师范大学;
- 论文关键词：1 ; 4-亚苯基-2 ; 5-二噻吩环 ; 巨正则蒙特卡洛 ; 气体吸附 ; 莫尔斯势
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第三十二分会： 多孔功能材料
- 语种：中文
- 分类号：O626.12;O647.33
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第三十二分会 ; 多孔功能材料
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：378k
- 原文格式：D
- 会议级别：全国
摘要
在最近合成的1,4-亚苯基-2,5-二噻吩环1的基础上,我们设计了一系列纳米多孔分子晶体(CPTs),采用基于色散矫正的双杂化密度泛函理论的派生力场,通过巨正则蒙特卡洛模拟探索了其吸附性质。采用足够多的准确的参考态数据产生力场,证实了模拟的准确性。结果显示,CPTs可调的孔径使它们非常适合CO_2和H_2的存储,非常有趣的是,在一定条件下,也是潜在的H_2净化候选材料。多尺度的模拟,给CPTs在气体存储和净化方面提供了新颖的见解。2
On the basis of the recently synthesized cyclo-l,4-phenylene-2',5'-thienylenes([n]CPTs)(Ito et al.Angew.Chem.Int.Ed.2015,54,159-163),a set of nanoporous molecular crystals were designed,and the adsorption properties were investigated by means of Grand canonical Monte Carlo simulations,in which the force field for describing the interactions between molecules was derived from the dispersion-corrected double-hybrid density functional theory.A sufficient number of accurate reference data is used for producing the force field,which confirms the accuracy of our simulations.The results suggest that the tunable pore size of CPTs makes them suitable for practical applications of H_2 or CO storage,and very interestingly,under proper conditions,they are potential candidates for purification of H_2.The multiscale simulations provide new insight into the application of the novel thiophene-based CPTs in gas storage and purification.
On the basis of the recently synthesized cyclo-l,4-phenylene-2',5'-thienylenes([n]CPTs)(Ito et al.Angew.Chem.Int.Ed.2015,54,159-163),a set of nanoporous molecular crystals were designed,and the adsorption properties were investigated by means of Grand canonical Monte Carlo simulations,in which the force field for describing the interactions between molecules was derived from the dispersion-corrected double-hybrid density functional theory.A sufficient number of accurate reference data is used for producing the force field,which confirms the accuracy of our simulations.The results suggest that the tunable pore size of CPTs makes them suitable for practical applications of H_2 or CO storage,and very interestingly,under proper conditions,they are potential candidates for purification of H_2.The multiscale simulations provide new insight into the application of the novel thiophene-based CPTs in gas storage and purification.
引文
[1]Ito,H.;Mitamura,Y.;Segawa,Y.;Itami,K.Angew.Chem.,Int.Ed.2015,54:159.
[2]Pang,Y.J.;Li,W.L.;Zhang,J.P.J.Phys.Chem.C 2016,120:4329.
[2]Pang,Y.J.;Li,W.L.;Zhang,J.P.J.Phys.Chem.C 2016,120:4329.