Equilibrium and nonequilibrium molecular dynamics studies of diffusion in model one-dimensional micropores

被引:11
作者
MacElroy, JMD [1 ]
Suh, SH
机构
[1] Univ Coll Dublin, Dept Chem Engn, Dublin 4, Ireland
[2] Univ Coll Dublin, Conway Inst Biomol & Biomed Res, Dublin 4, Ireland
[3] Keimyung Univ, Dept Chem Engn, Taegu 704701, South Korea
关键词
diffusion; single-file; nonequilibrium molecular dynamics;
D O I
10.1016/S1387-1811(01)00353-5
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
Molecular dynamics simulation results are reported for self-diffusion of a hard-sphere fluid in a one-dimensional interconnected spherical cavity-cylindrical pore model of zeolites. The mode of transport within the cylindrical sections of the structure is by single-file diffusion and a scaling relationship between the self-diffusivity and the length of the particle files proposed in recent work is verified using two different nonequilibrium simulation techniques. It is also shown that strong nonlocal spatial correlations can exist between the fluid particles in pore systems containing single-file channels and these results in con junction with the local spatial dependence of the transport and equilibrium properties indicate that care needs to be exercised when interpreting experimental measurements of diffusivities within zeolitic structures. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:195 / 202
页数:8
相关论文
共 20 条
[1]   STUDIES IN MOLECULAR DYNAMICS .1. GENERAL METHOD [J].
ALDER, BJ ;
WAINWRIGHT, TE .
JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (02) :459-466
[2]  
Clausing P, 1932, ANN PHYS-BERLIN, V12, P961
[3]   EFFECT OF THE RATIO OF LENGTH OF SPHERE TO LENGTH OF CYLINDER ON ADSORPTION AND SELF-DIFFUSION IN A SPHERE-CYLINDER MICROPORE [J].
DEMI, T ;
NICHOLSON, D .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (23) :3791-3797
[4]   EFFECT OF THE RATIO OF RADIUS OF SPHERE TO RADIUS OF CYLINDER ON ADSSORPTION AND SELF-DIFFUSION IN A SPHERE-CYLINDER MICROPORE [J].
DEMI, T ;
NICHOLSON, D .
LANGMUIR, 1991, 7 (10) :2342-2345
[5]   Evidence for single file diffusion of ethane in the molecular sieve AlPO4-5 [J].
Gupta, V ;
Nivarthi, SS ;
McCormick, AV ;
Davis, HT .
CHEMICAL PHYSICS LETTERS, 1995, 247 (4-6) :596-600
[6]   Deviations from the normal time regime of single-file diffusion [J].
Hahn, K ;
Kärger, J .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (30) :5766-5771
[7]   Single-file diffusion observation [J].
Hahn, K ;
Karger, J ;
Kukla, V .
PHYSICAL REVIEW LETTERS, 1996, 76 (15) :2762-2765
[8]   DIFFUSION IN LENNARD-JONES FLUIDS USING DUAL CONTROL-VOLUME GRAND-CANONICAL MOLECULAR-DYNAMICS SIMULATION (DCV-GCMD) [J].
HEFFELFINGER, GS ;
VANSWOL, F .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (10) :7548-7552
[9]   Unidirectional and single-file diffusion of molecules in one-dimensional channel systems. A quasi-elastic neutron scattering study [J].
Jobic, H ;
Hahn, K ;
Karger, J ;
Bee, M ;
Tuel, A ;
Noack, M ;
Girnus, I ;
Kearley, GJ .
JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (30) :5834-5841
[10]  
Karger J, 1997, STUD SURF SCI CATAL, V105, P1843