【作者】 卢福伟； 孔瑛； 吕宏凌； 杨金荣；

【Author】 LU Fuwei,KONG Ying~*,LU Hongling,YANG Jinrong (College of chemistry and chemical engineering,China University of Petroleum,State Key Laboratory of Heavy Oil Processing,China University of Petroleum(East China),Qingdao 266555,China)

【机构】 中国石油大学(华东)化学化工学院； 中国石油大学(华东)重质油国家重点实验室；

【摘要】 采用Discover/Material Studio程序包中的MD(NVT)及MM(COMPASS力场)方法,模拟了不同溶剂分子噻吩与正庚烷在PEG膜表面的吸附与膜中的扩散行为.吸附动力学模拟结果表明,动力学平衡之后,噻吩与聚合物表面距离明显缩短,吸附能小于正庚烷;扩散动力学模拟结果表明,在不同温度下,噻吩的扩散系数均高于正庚烷.PEG材料对噻吩具有明显的吸附与扩散选择性.更多还原

【Abstract】 Molecular dynamics calculations were performed to simulate the sorption and diffusion properties of thiophene and heptane in PEG cell by MD(NVT) and MM(compass) method in Discover/Material Studio.The result of sorption simulation indicated that the distance between thiophene and the surface of PEG was shorten after simulation, the adsorption energies of thiophene was much lower than that of heptane.The result of diffusion simulation suggested that the diffusion coefficient constants of thiophene were higher at all simulation temperature.In conclusion,thiophene could be selected with prior sorption and diffusion coefficient constants in PEG cells.更多还原