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

doi:10.1016/j.cjche.2019.02.002

Chinese Journal of Chemical Engineering ›› 2019, Vol. 27 ›› Issue (6): 1403-1415.DOI: 10.1016/j.cjche.2019.02.002

• Special Issue: Separation Process Intensification of Chemical Engineering • Previous Articles Next Articles

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

Yumeng Zhang¹, Yudan Zhu¹, Anran Wang¹, Qingwei Gao^1,2, Yao Qin¹, Yaojia Chen¹, Xiaohua Lu¹

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:2019-08-19 Published:2019-06-28
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.

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

Yumeng Zhang¹, Yudan Zhu¹, Anran Wang¹, Qingwei Gao^1,2, Yao Qin¹, Yaojia Chen¹, Xiaohua Lu¹

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

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.

Abstract

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

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

Yumeng Zhang, Yudan Zhu, Anran Wang, Qingwei Gao, Yao Qin, Yaojia Chen, Xiaohua Lu. Progress in molecular-simulation-based research on the effects of interface-induced fluid microstructures on flow resistance[J]. Chinese Journal of Chemical Engineering, 2019, 27(6): 1403-1415.

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

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

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