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Processes 2018, 6(8), 124; https://doi.org/10.3390/pr6080124

Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

1
Department of Chemical Engineering, University of Illinois at Chicago, Chicago, IL 60607, USA
2
Department of Chemical and Biological Engineering, Illinois Institute of Technology, Chicago, IL 60616, USA
3
State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009 China
Current Address: Department of Chemical and Materials Engineering, University of Dayton, Dayton, OH 45469, USA.
*
Author to whom correspondence should be addressed.
Received: 19 July 2018 / Revised: 3 August 2018 / Accepted: 4 August 2018 / Published: 9 August 2018
(This article belongs to the Special Issue Transport of Fluids in Nanoporous Materials)
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Abstract

In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials. View Full-Text
Keywords: molecular simulation; membrane separations; ion-transport molecular simulation; membrane separations; ion-transport
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Hinkle, K.R.; Wang, X.; Gu, X.; Jameson, C.J.; Murad, S. Computational Molecular Modeling of Transport Processes in Nanoporous Membranes. Processes 2018, 6, 124.

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