Multi-component lattice gas diffusion

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)

Abstract

In this paper, diffusional transport of multi-component mixtures within the framework of a three-dimensional lattice gas is studied using dynamic Monte Carlo simulations. The mobile species, instantaneously hopping from one site to another, are assumed to have no mutual interactions, other than the usual ‘hard core’ interactions. Most strikingly, percolation phenomena occur for multi-component mixtures with significant differences in mobility. These greatly reduce the flux of the mobile component and cause failure of the standard macroscopic theories, including, e.g., the Maxwell–Stefan theory. Furthermore, we demonstrate that the well-known correlation effect disappears for systems in which gradients in the vacancy concentration are present. For systems in which co-operative displacements of two or more molecules are allowed to occur the effect of correlation between successive jumps vanishes, while the plot of the mobility versus occupancy shows a maximum. This intricate relation between mobility and occupancy again complicates the use of standard theories for describing mass transport.
Original languageUndefined
Pages (from-to)2673-2678
JournalChemical engineering science
Volume57
Issue number14
DOIs
Publication statusPublished - 2002

Keywords

  • IR-72240
  • METIS-209114

Cite this

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title = "Multi-component lattice gas diffusion",
abstract = "In this paper, diffusional transport of multi-component mixtures within the framework of a three-dimensional lattice gas is studied using dynamic Monte Carlo simulations. The mobile species, instantaneously hopping from one site to another, are assumed to have no mutual interactions, other than the usual ‘hard core’ interactions. Most strikingly, percolation phenomena occur for multi-component mixtures with significant differences in mobility. These greatly reduce the flux of the mobile component and cause failure of the standard macroscopic theories, including, e.g., the Maxwell–Stefan theory. Furthermore, we demonstrate that the well-known correlation effect disappears for systems in which gradients in the vacancy concentration are present. For systems in which co-operative displacements of two or more molecules are allowed to occur the effect of correlation between successive jumps vanishes, while the plot of the mobility versus occupancy shows a maximum. This intricate relation between mobility and occupancy again complicates the use of standard theories for describing mass transport.",
keywords = "IR-72240, METIS-209114",
author = "Benes, {Nieck Edwin} and Bouwmeester, {Henricus J.M.} and H. Verweij",
year = "2002",
doi = "10.1016/S0009-2509(02)00154-9",
language = "Undefined",
volume = "57",
pages = "2673--2678",
journal = "Chemical engineering science",
issn = "0009-2509",
publisher = "Elsevier",
number = "14",

}

Multi-component lattice gas diffusion. / Benes, Nieck Edwin; Bouwmeester, Henricus J.M.; Verweij, H.

In: Chemical engineering science, Vol. 57, No. 14, 2002, p. 2673-2678.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Multi-component lattice gas diffusion

AU - Benes, Nieck Edwin

AU - Bouwmeester, Henricus J.M.

AU - Verweij, H.

PY - 2002

Y1 - 2002

N2 - In this paper, diffusional transport of multi-component mixtures within the framework of a three-dimensional lattice gas is studied using dynamic Monte Carlo simulations. The mobile species, instantaneously hopping from one site to another, are assumed to have no mutual interactions, other than the usual ‘hard core’ interactions. Most strikingly, percolation phenomena occur for multi-component mixtures with significant differences in mobility. These greatly reduce the flux of the mobile component and cause failure of the standard macroscopic theories, including, e.g., the Maxwell–Stefan theory. Furthermore, we demonstrate that the well-known correlation effect disappears for systems in which gradients in the vacancy concentration are present. For systems in which co-operative displacements of two or more molecules are allowed to occur the effect of correlation between successive jumps vanishes, while the plot of the mobility versus occupancy shows a maximum. This intricate relation between mobility and occupancy again complicates the use of standard theories for describing mass transport.

AB - In this paper, diffusional transport of multi-component mixtures within the framework of a three-dimensional lattice gas is studied using dynamic Monte Carlo simulations. The mobile species, instantaneously hopping from one site to another, are assumed to have no mutual interactions, other than the usual ‘hard core’ interactions. Most strikingly, percolation phenomena occur for multi-component mixtures with significant differences in mobility. These greatly reduce the flux of the mobile component and cause failure of the standard macroscopic theories, including, e.g., the Maxwell–Stefan theory. Furthermore, we demonstrate that the well-known correlation effect disappears for systems in which gradients in the vacancy concentration are present. For systems in which co-operative displacements of two or more molecules are allowed to occur the effect of correlation between successive jumps vanishes, while the plot of the mobility versus occupancy shows a maximum. This intricate relation between mobility and occupancy again complicates the use of standard theories for describing mass transport.

KW - IR-72240

KW - METIS-209114

U2 - 10.1016/S0009-2509(02)00154-9

DO - 10.1016/S0009-2509(02)00154-9

M3 - Article

VL - 57

SP - 2673

EP - 2678

JO - Chemical engineering science

JF - Chemical engineering science

SN - 0009-2509

IS - 14

ER -