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.
Highlights
IntroductionIt is estimated that approximately 55% of all energy consumed in chemical processes is spent on separations, of which about 50% is consumed by distillation, 20% by evaporation and 10% by drying, and the remaining 20% by non-thermal separations, include membrane-based separations [1]
It is estimated that approximately 55% of all energy consumed in chemical processes is spent on separations, of which about 50% is consumed by distillation, 20% by evaporation and 10% by drying, and the remaining 20% by non-thermal separations, include membrane-based separations [1].further development of membrane-based separation processes to enable their use in applications currently employing thermal separations can lead to significant energy savings in e chemical processProcesses 2018, 6, 124; doi:10.3390/pr6080124 www.mdpi.com/journal/processesProcesses 2018, 6, 124 industries
Computational molecular modeling tools such as molecular dynamics [6] can play a crucial role in clarifying the molecular forces that result in making a membrane effective for a proposed application
Summary
It is estimated that approximately 55% of all energy consumed in chemical processes is spent on separations, of which about 50% is consumed by distillation, 20% by evaporation and 10% by drying, and the remaining 20% by non-thermal separations, include membrane-based separations [1]. Computational molecular modeling tools such as molecular dynamics [6] can play a crucial role in clarifying the molecular forces that result in making a membrane effective for a proposed application Such molecular level understanding can greatly assist in the design of new membranes for a desired separation. Membrane loading and intramembrane diffusion, it was possible for us to predict the overall ion permeability with the goal of optimizing the amount of aluminum substitution for high proton permeability while maintaining selectivity to undesirable ions These and similar studies can be instrumental in designing more efficient membranes for important applications such as water purification/desalination and in many proposed applications in energy sustainability. This was an intriguing observation that molecular simulation was able to explain because of the fine spatial and temporal resolution accessible in such investigations that may not be possible experimentally
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