SCI和EI收录∣中国化工学会会刊

中国化学工程学报 ›› 2019, Vol. 27 ›› Issue (6): 1403-1415.DOI: 10.1016/j.cjche.2019.02.002

• Special Issue: Separation Process Intensification of Chemical Engineering • 上一篇    下一篇

Progress in molecular-simulation-based research on the effects of interface-induced fluid microstructures on flow resistance

Yumeng Zhang1, Yudan Zhu1, Anran Wang1, Qingwei Gao1,2, Yao Qin1, Yaojia Chen1, Xiaohua Lu1   

  1. 1 College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China;;
    2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå 971 87, Sweden
  • 收稿日期:2018-09-29 修回日期:2019-01-24 出版日期:2019-06-28 发布日期:2019-08-19
  • 通讯作者: Yudan Zhu
  • 基金资助:
    Supported by the National Natural Science Foundation of China (21878144, 21576130, 21490584 and 21838004), Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents and the Project of Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). The authors are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources.

Progress in molecular-simulation-based research on the effects of interface-induced fluid microstructures on flow resistance

Yumeng Zhang1, Yudan Zhu1, Anran Wang1, Qingwei Gao1,2, Yao Qin1, Yaojia Chen1, Xiaohua Lu1   

  1. 1 College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China;;
    2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå 971 87, Sweden
  • Received:2018-09-29 Revised:2019-01-24 Online:2019-06-28 Published:2019-08-19
  • Contact: Yudan Zhu
  • Supported by:
    Supported by the National Natural Science Foundation of China (21878144, 21576130, 21490584 and 21838004), Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents and the Project of Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). The authors are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources.

摘要: In modern chemical engineering processes, solid interface involvement is the most important component of process intensification techniques, such as nanoporous membrane separation and heterogeneous catalysis. The fundamental mechanism underlying interfacial transport remains incompletely understood given the complexity of heterogeneous interfacial molecular interactions and the high nonideality of the fluid involved. Thus, understanding the effects of interface-induced fluid microstructures on flow resistance is the first step in further understanding interfacial transport. Molecular simulation has become an indispensable method for the investigation of fluid microstructure and flow resistance. Here, we reviewed the recent research progress of our group and the latest relevant works to elucidate the contribution of interface-induced fluid microstructures to flow resistance. We specifically focused on water, ionic aqueous solutions, and alcohol-water mixtures given the ubiquity of these fluid systems in modern chemical engineering processes. We discussed the effects of the interfaceinduced hydrogen bond networks of water molecules, the ionic hydration of ionic aqueous solutions, and the spatial distributions of alcohol and alcohol-water mixtures on flow resistance on the basis of the distinctive characteristics of different fluid systems.

关键词: Process intensification, Nanoconfined fluid, Interface, Complex fluids, Micro structure, Molecular simulation

Abstract: In modern chemical engineering processes, solid interface involvement is the most important component of process intensification techniques, such as nanoporous membrane separation and heterogeneous catalysis. The fundamental mechanism underlying interfacial transport remains incompletely understood given the complexity of heterogeneous interfacial molecular interactions and the high nonideality of the fluid involved. Thus, understanding the effects of interface-induced fluid microstructures on flow resistance is the first step in further understanding interfacial transport. Molecular simulation has become an indispensable method for the investigation of fluid microstructure and flow resistance. Here, we reviewed the recent research progress of our group and the latest relevant works to elucidate the contribution of interface-induced fluid microstructures to flow resistance. We specifically focused on water, ionic aqueous solutions, and alcohol-water mixtures given the ubiquity of these fluid systems in modern chemical engineering processes. We discussed the effects of the interfaceinduced hydrogen bond networks of water molecules, the ionic hydration of ionic aqueous solutions, and the spatial distributions of alcohol and alcohol-water mixtures on flow resistance on the basis of the distinctive characteristics of different fluid systems.

Key words: Process intensification, Nanoconfined fluid, Interface, Complex fluids, Micro structure, Molecular simulation