scholarly journals Final Report for Project Titled Nanoporous Materials: Experimental Studies and Molecular Simulations

2008 ◽  
Author(s):  
◽  
Keyword(s):  
Experimental Studies ◽  
Molecular Simulations ◽  
Nanoporous Materials ◽  
Final Report

scholarly journals Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Processes ◽  
2018 ◽  
Vol 6 (8) ◽  
pp. 124 ◽  
Author(s):  
Kevin Hinkle ◽  
Xiaoyu Wang ◽  
Xuehong Gu ◽  
Cynthia Jameson ◽  
Sohail Murad
Keyword(s):  
Molecular Modeling ◽  
Temporal Resolution ◽  
High Performance ◽  
Low Cost ◽  
Membrane Surface ◽  
Experimental Studies ◽  
Nanoporous Materials ◽  
Transport Processes ◽  
Zeolite Membrane ◽  
Nanoporous Membranes

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.

scholarly journals Application of MD Simulations to Predict Membrane Properties of MOFs

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Elda Adatoz ◽  
Seda Keskin
Keyword(s):  
Metal Organic Frameworks ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Research Field ◽  
Computational Approach ◽  
Membrane Properties ◽  
Important Research ◽  
Zeolite Membranes ◽  
Metal Organic

Metal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.

scholarly journals Theoretical and experimental studies of fixed-bed coal gasification reactors. Final report

1983 ◽  
Author(s):  
B. Joseph ◽  
A. Bhattacharya ◽  
L. Salam ◽  
M.P. Dudukovic
Keyword(s):  
Coal Gasification ◽  
Fixed Bed ◽  
Experimental Studies ◽  
Final Report
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