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Excess-entropy scaling of dynamics for methane in various nanoporous materials
Alternative TitleChem. Phys. Lett.
He, Peng; Li, Huiquan1; Hou, Xinjuan
2014-02-11
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume593Issue:1Pages:83-88
AbstractMolecular simulation was conducted to test the validity of two excess entropy scaling laws proposed by Rosenfeld and Dzugutov for extending their use in describing the diffusion of CH4 molecules through zeolites and metal-organic frameworks. The functional relationships between self-diffusivity and excess entropy formulated by the two laws are found to hold with the modified pre-exponential scaling parameters. Based on this finding, new relations for the two scaling laws are proposed for predicting the diffusivities of CH4 molecules in nanoporous materials within a wide range of concentrations and temperature conditions. Crown Copyright (C) 2013 Published by Elsevier B. V. All rights reserved.; Molecular simulation was conducted to test the validity of two excess entropy scaling laws proposed by Rosenfeld and Dzugutov for extending their use in describing the diffusion of CH4 molecules through zeolites and metal-organic frameworks. The functional relationships between self-diffusivity and excess entropy formulated by the two laws are found to hold with the modified pre-exponential scaling parameters. Based on this finding, new relations for the two scaling laws are proposed for predicting the diffusivities of CH4 molecules in nanoporous materials within a wide range of concentrations and temperature conditions. Crown Copyright (C) 2013 Published by Elsevier B. V. All rights reserved.
KeywordMetal-organic Frameworks Monte-carlo Diffusion-coefficient Molecular Simulation Adsorption Zeolite Co2 Separation Benzene Water
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.cplett.2013.12.044
URL查看原文
Indexed BySCI
Language英语
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; MONTE-CARLO ; DIFFUSION-COEFFICIENT ; MOLECULAR SIMULATION ; ADSORPTION ; ZEOLITE ; CO2 ; SEPARATION ; BENZENE ; WATER
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000331709300017
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/8093
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Proc & Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
He, Peng,Li, Huiquan,Hou, Xinjuan. Excess-entropy scaling of dynamics for methane in various nanoporous materials[J]. CHEMICAL PHYSICS LETTERS,2014,593(1):83-88.
APA He, Peng,Li, Huiquan,&Hou, Xinjuan.(2014).Excess-entropy scaling of dynamics for methane in various nanoporous materials.CHEMICAL PHYSICS LETTERS,593(1),83-88.
MLA He, Peng,et al."Excess-entropy scaling of dynamics for methane in various nanoporous materials".CHEMICAL PHYSICS LETTERS 593.1(2014):83-88.
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