Tests of excess entropy scaling laws for diffusion of methane in silica nanopores

被引：12

作者：

He, Peng ^{[1
]}

Liu, Hui ^{[1
]}

Zhu, Jiqin ^{[1
]}

Li, Yanfeng ^{[1
]}

Huang, Shiping ^{[2
]}

Wang, Peng ^{[3
]}

Tian, Huiping ^{[3
]}

机构：

[1] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China

[2] Beijing Univ Chem Technol, Minist Educ, Key Lab Nanomat, Div Mol & Mat Simulat, Beijing 100029, Peoples R China

[3] SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 535卷

关键词：

TRANSPORT-COEFFICIENTS; MOLECULAR SIMULATION; LOADING DEPENDENCE; SELF-DIFFUSIVITY; ADSORPTION; MIXTURES; MFI; ALKANES; CH4; CO2;

D O I：

10.1016/j.cplett.2012.03.047

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular simulation was carried out to test the validity of two excess entropy scaling laws by Rosenfeld and Dzugutov, respectively, for their extended use in describing diffusion of CH4 molecules through silica nanopores of different sizes from 1.0 to 5.8 nm. The functional relationships between self-diffusivity and excess entropy formulated by the two laws are found to hold with the pre-exponential scaling parameters being peculiarly scale-dependent. Based on this, modified relations for the two scaling laws are proposed for predicting diffusivities of CH4 molecules in such pores over a wide range of concentration and temperature conditions. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：84 / 90

页数：7

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