Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite

被引：32

作者：

Krishna, R ^{[1
]}

van Baten, JM ^{[1
]}

机构：

[1] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 407卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.03.073

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 Dynamics (MD) simulations have been carried out to determine the Maxwell-Stefan (M-S) diffusivities D-i for linear alkanes with 5, 6, 7 and 8 carbon atoms in MFI zeolite at 433 K for a range of molecular loadings Theta. The dependence of the MS diffusivities Di on the loading 0 was found to exhibit strong inflection behaviour; this is caused by the inflection in the corresponding sorption isotherm. The D-i - Theta dependence follows the trend suggested by Krishna et al. [R. Krishna, J.M. van Baten, D. Dubbeldam, J. Phys. Chem. B 108 (2004) 14820]. The inflection behaviour also extends to diffusivities in binary mixtures. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：159 / 165

页数：7

共 23 条

[1]

Baerlocher CH., Database of Zeolite Structures

[2] Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite [J].

Chempath, S ;

Krishna, R ;

Snurr, RQ .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (35) :13481-13491

[3] United atom force field for alkanes in nanoporous materials [J].

Dubbeldam, D ;

Calero, S ;

Vlugt, TJH ;

Krishna, R ;

Maesen, TLM ;

Smit, B .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (33) :12301-12313

[4]

Frenkel D., 2000, Computational Science Series

[5] Determination of concentration dependent transport diffusivity of CF4 in silicalite by neutron scattering experiments and molecular dynamics [J].

Jobic, H ;

Skoulidas, AI ;

Sholl, DS .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (30) :10613-10616

[6]

Karger J., 1992, Diffusion in zeolites and other microporous solids

[7]

Keil FJ, 2000, REV CHEM ENG, V16, P71

[8] Diffusion of alkane mixtures in zeolites: Validating the Maxwell-Stefan formulation using MD simulations [J].

Krishna, R ;

van Baten, JM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (13) :6386-6396

[9] Kinetic Monte Carlo Simulations of the loading dependence of diffusion in zeolites [J].

Krishna, R ;

van Baten, JM .

CHEMICAL ENGINEERING & TECHNOLOGY, 2005, 28 (02) :160-167

[10] Modeling the occupancy dependence of diffusivities in zeolites [J].

Krishna, R ;

Paschek, D ;

Baur, R .

MICROPOROUS AND MESOPOROUS MATERIALS, 2004, 76 (1-3) :233-246

← 1 2 3 →