化工学报2016，Vol.67Issue(z1)：253-259,7.DOI:10.11949/j.issn.0438-1157.20160658
不同羧酸根含量对双官能团聚降冰片烯质子交换膜性能影响的分子动力学模拟
Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups
摘要
Abstract
A bifunctional group proton exchange membrane (PEM) was constructed in this paper with sulfonic and carboxylic acid groups based on polynorbornenes on the software platform of Material Studio (MS).The effect on the properties of PEM were studied by changing the different proportion of three structural units 4-(bicyclo [2.2.1] hept-5-en-2-yl) benzene-1-sulfonylchloride (NBSC),dimethyl 8,9,10-rinorborn-5-ene-2,3-dicarboxylate (DCNM) and DCNM-N.Meanwhile,the microscopic structure of the membranes and the transport properties of the small molecules were analyzed.The result shows that the MSD of H2O as well as H3O+ and diffusion coefficients augment gradually with the reducing of carboxylic acid group contents which are the results of the hydrogen bonds interaction among the different components.Besides,under the synergistic action of sulfonic acid and carboxylic acid at 298 K,the proton conductivitise of the three proton exchange membranes are 22.75,46.14 and 56.77 mS · cm-1 respectively which indicates that proton conductivity rises with the aggrandizement of the number of carboxylic acid group,while the growth rate increases first and then decreases.关键词
分子动力学模拟/双官能团/聚降冰片烯/质子交换膜Key words
molecular dynamics simulation/bifunctional groups/norbornene derivatives/proton exchange membrane分类
化学化工引用本文复制引用
冯志明,李微微,李雪,赵阳,谢晓峰,柴春鹏,罗运军..不同羧酸根含量对双官能团聚降冰片烯质子交换膜性能影响的分子动力学模拟[J].化工学报,2016,67(z1):253-259,7.基金项目
国家自然科学基金项目(51573083).supported by the National Natural Science Foundation of China (51573083). （51573083）
