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Title: Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials

Abstract

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.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, Riverside, CA (United States). Dept. of Chemical and Environmental Engineering
  2. Soochow Univ., Suzhou (China). Center for Soft Condensed Matter Physics and Interdisciplinary Research
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1484285
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Accepted Manuscript
Journal Name:
Langmuir
Additional Journal Information:
[ Journal Volume: 33; Journal Issue: 42]; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Tian, Yun, Xu, Xiaofei, and Wu, Jianzhong. Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials. United States: N. p., 2017. Web. doi:10.1021/acs.langmuir.7b02428.
Tian, Yun, Xu, Xiaofei, & Wu, Jianzhong. Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials. United States. doi:10.1021/acs.langmuir.7b02428.
Tian, Yun, Xu, Xiaofei, and Wu, Jianzhong. Fri . "Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials". United States. doi:10.1021/acs.langmuir.7b02428. https://www.osti.gov/servlets/purl/1484285.
@article{osti_1484285,
title = {Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials},
author = {Tian, Yun and Xu, Xiaofei and Wu, Jianzhong},
abstractNote = {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.},
doi = {10.1021/acs.langmuir.7b02428},
journal = {Langmuir},
number = [42],
volume = [33],
place = {United States},
year = {2017},
month = {9}
}

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