摘要
叙述了近年来分子动力学模拟应用于渗透汽化膜传递机理研究的进展,包括膜层中分子吸附-扩散、热力学分析、吸附自由能和水传输机理等;模拟过程提供了分子层面的渗透汽化过程,可以了解溶剂分子的优先吸附位点、膜材料溶胀或拉伸强度等特点,从而可应用于预筛选膜材料,设计膜孔径、膜厚、亲疏水性等物化特性.另外,提出了目前分子动力学模拟在渗透汽化膜研究中所存在的问题,包括模拟时间和空间尺度与实际尺度的不匹配、分子模型与实际晶型的不匹配、力场参数的合理性等.
The molecular dynamics simulation progress on the mass transfer mechanisms of pervaporation(PV) membranes in recent years was reviewed, including molecule adsorption and diffusion behaviors in membranes, thermodynamic analysis,adsorption free energy, water transport mechanism,etc. The simulation process provides a detailed behavior for pervaporation processes at a molecular level. The preferential adsorption sites of solvent molecules, the swelling or tensile strength of the membranes can be understood, thereby preselecting membrane materials and designing pore size, hydrophobicity, thickness of membranes. On the other hand, the problems of molecular dynamics simulation studies are discussed, including the mismatching of time and space scales between simulation and actual process, the mismatching between molecular models and actual crystalline forms, the rationality of force field parameters, etc.
作者
邹修洋
王杰
李梅生
周守勇
赵宜江
钟璟
ZOU Xiuyang;WANG Jie;LI Meisheng;ZHOU Shouyong;ZHAO Yijiang;ZHONG Jing(College of Chemistry and Chemical Engineering, Changzhou University, Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, Changzhou 213164, China;School of Chemistry and Chemical Engineering, Huaiyin Normal University, Jiangsu Engineering Laboratory for Environment Functional Materials, Huaian 223300, China)
出处
《膜科学与技术》
CAS
CSCD
北大核心
2019年第1期136-142,共7页
Membrane Science and Technology
基金
国家自然科学基金(21878118
21476094)
江苏省自然科学基金(BK20171268)
江苏省高校自然科学基金重点项目(18KJA530003)
江苏省高校"青蓝工程"资助项目
关键词
分子动力学模拟
渗透汽化
传递机理
molecular dynamic simulation
pervaporation
transfer mechanism
