中国石油大学学报（自然科学版）2018，Vol.42Issue(1)：171-176,6.DOI:10.3969/j.issn.1673-5005.2018.01.022
分子动力学模拟汽油组分在交联乙基纤维素中的扩散行为
Diffusion behavior of gasoline components in crosslinked ethyl cellulose by molecular dynamic simulation
摘要
Abstract
Molecular dynamic(MD) was used to study the crosslinking process of ethyl cellulose (EC).And the diffusion be-haviors of model gasoline components (thiophene, n-heptane, cyclohexane, cyclohexene, and toluene) in EC with different crosslinking degrees were investigated. The trajectory of small molecule diffusing in polymer was drawn and the diffusion behav-ior was analyzed accordingly. Then,the diffusion coefficients of gasoline components in EC systems,as well as thethiophene dif-fusion selectivity were calculated. The micro mechanism of EC crosslinking on molecule diffusion was investigated by analyzing fractional free volume(FFV) of polymer,X-ray diffraction pattern and the mobility of polymer chains. The results show that with the increase of crosslinking degree,the energy of hydrogen bonds decliness,and the interlayer distance improves.Howev-er,the free volume and self-diffusion coefficient of polymer chains firstly increase and then decrease,which leads to the same change trend of the diffusion coefficients gasoline components and thiophene diffusion selectivity. And it was concluded that there is an optimum degree of crosslinking for EC membrane to achieve the best desulfuration performance.关键词
分子动力学/分子扩散/汽油脱硫/膜分离/聚合物交联Key words
dynamic simulation/molecule diffusion/gasoline desulfurization/membrane separation/polymer crosslinking分类
化学化工引用本文复制引用
侯影飞,蒋驰,李力军,刘恩杰,林朋飞,牛青山..分子动力学模拟汽油组分在交联乙基纤维素中的扩散行为[J].中国石油大学学报（自然科学版）,2018,42(1):171-176,6.基金项目
中央高校基本科研业务费专项(15CX05014A) （15CX05014A）
省部共建分离膜与膜过程国家重点实验室(天津工业大学)开放课题(M2-201503) （天津工业大学）
