We have located links that may give you full text access.
Journal Article
Research Support, U.S. Gov't, Non-P.H.S.
Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials.
Langmuir : the ACS Journal of Surfaces and Colloids 2017 October 25
We report an efficient computational procedure for rapid and accurate prediction of the self-diffusivity of gas molecules in nanoporous materials by implementing the transition state theory for intercage hopping at infinite dilution with the string method in conjunction with the excess-entropy scaling for predicting gas diffusion coefficients at finite loadings. The theoretical procedure has been calibrated with molecular dynamics simulations for the diffusion coefficients of methane and hydrogen gases in representative nanoporous materials including metal organic frameworks and zeolites. Combined with the classical density functional theory for calculating the excess entropy of gas molecules in micropores, the theoretical procedure enables efficient computation of both thermodynamic and transport properties important for design and screening of nanostructured materials for gas storage and separation.
Full text links
Related Resources
Trending Papers
Challenges in Septic Shock: From New Hemodynamics to Blood Purification Therapies.Journal of Personalized Medicine 2024 Februrary 4
Molecular Targets of Novel Therapeutics for Diabetic Kidney Disease: A New Era of Nephroprotection.International Journal of Molecular Sciences 2024 April 4
The 'Ten Commandments' for the 2023 European Society of Cardiology guidelines for the management of endocarditis.European Heart Journal 2024 April 18
A Guide to the Use of Vasopressors and Inotropes for Patients in Shock.Journal of Intensive Care Medicine 2024 April 14
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app