理论模拟π共轭分子[n]CPT的吸附分离性能
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- 英文论文题名：Simulations of Gas Adsorption in [n]CPTs Using First-Principlesderived 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 ; Department of Chemistry ; Northeast Normal University
- 年：2016
- 作者机构：东北师范大学化学学院;
- 论文关键词：气体吸附 ; 纳孔分子晶体 ; 多尺度模拟 ; 第一性原理力场
- 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：O647.3
- 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：355k
- 原文格式：D
- 会议级别：全国
摘要
多尺度理论模拟了新合成的噻吩基径向π共轭分子~[n]CPT在气体吸附分离方面的性能。力场,GCMC模拟的关键部分,来源于色散修正的双杂化密度泛函B2PLYP-D3方法与大量参考点的拟合。基于特定力场的GCMC模拟显示CPT能够实际应用于H_2和CO的存储。对于CO,N2和H_2有最高的交付量的CPT分别为~[6]CPT,~[6]CPT和~[4]CPT,交付量的值分别为5.08,4.85和4.34 mmolg~(-1)。此外,~[3]CPT是一种很有前途的H_2存储及其净化的候选材料。~[3]CPT~~[6]CPT展现出气体吸附的前途,幸运的是~[4]CPT~~[6]CPT已被合成.
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]Pang Y.,Li W.,Zhang J.,J.Phys.Chem.C 2016,120:4329.