Simulation of Diffusion in Lattice Gases and Related Kinetic Phenomena

Kehr, K. W.; Binder, Kurt

doi:10.1007/978-3-642-96788-7_6

Cited by 19 publications

(11 citation statements)

References 128 publications

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“…We also wish toobtainD IDoin thismethod in order to have a direct comparison between the fluctuation and Kubo-Green results. This is accomplished by (23) …”

Section: Methodsmentioning

confidence: 99%

A Monte Carlo study of surface diffusion coefficients in the presence of adsorbate–adsorbate interactions. I. Repulsive interactions

Uebing

Gomer

1991

The Journal of Chemical Physics

202

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Chemical, jump, and tracer diffusion coefficients, D, Dj' and D *, respectively, for the case of nearest-neighbor repulsive interactions have been determined by Monte Carlo simulations on a fixed square lattice. D was determined by the fluctuation autocorrelation function method and from the Kubo-Green equation, using values of ( (8N) 2) I (N) determined from isotherms. It was found that the two methods give essential agreement over the entire coverage and temperature range examined, 0.73<, T ITc <,7.33,0.1 <,8<,0.8. The changes in activation energies for D, D *, and D j as function of T and 8 were determined and can be understood in terms of the phase diagram of the system.

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“…We also wish toobtainD IDoin thismethod in order to have a direct comparison between the fluctuation and Kubo-Green results. This is accomplished by (23) …”

Section: Methodsmentioning

confidence: 99%

A Monte Carlo study of surface diffusion coefficients in the presence of adsorbate–adsorbate interactions. I. Repulsive interactions

Uebing

Gomer

1991

The Journal of Chemical Physics

202

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“…Γ α is directly obtained from the success ratio of individual particle jumps in the canonical ensemble, while χ 0 is more conveniently evaluated within the grand canonical ensemble. This procedure is easily implemented for arbitrary interaction strengths and transition algorithms [21] within the lattice gas model. For the memory function M, we follow Ferrando et al [13,15] and approximate it by the known expression for the Langmuir gas model.…”

Section: Theoretical Description Of Surface Diffusionmentioning

confidence: 99%

“…The purpose of this Letter is to present a new method for studying surface diffusion within the lattice gas model [21]. It is based on a combination of an analytic approach and Monte Carlo (MC) simulations.…”

Section: Introductionmentioning

confidence: 99%

A dynamical mean field theory for the study of surface diffusion constants

et al. 1997

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We present a combined analytical and numerical approach based on the Mori projection operator formalism and Monte Carlo simulations to study surface diffusion within the lattice-gas model. In the present theory, the average jump rate and the susceptibility factor appearing are evaluated through Monte Carlo simulations, while the memory functions are approximated by the known results for a Langmuir gas model. This leads to a dynamical mean field theory (DMF) for collective diffusion, while approximate correlation effects beyond DMF are included for tracer diffusion. We apply our formalism to three very different strongly interacting systems and compare the results of the new approach with those of usual Monte Carlo simulations. We find that the combined approach works very well for collective diffusion, whereas for tracer diffusion the influence of interactions on the memory effects is more prominent.

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“…With the application of the concept of single-file diffusion -i.e. of onedimensional diffusion with the additional constraint that the individual diffusants are not allowed mutually to exchange their positions [9][10][11]-to zeolite science and technology [12][13][14][15][16][17], for the first time the analytical treatment of the transport behaviour in networks of zeolite catalysts, which have been claimed to give rise to an enhancement of the catalytic reactivity, has become possible [18]. It is the intention of this letter to demonstrate the interrelation between reactivity enhancement and the deviation from homogeneous site occupation.…”

mentioning

confidence: 95%

“…One site is assumed to be unable to host more than one molecule at the same time, so that the molecules cannot pass each other. Molecular arrangements of this type have been termed single-file systems [9][10][11][12] and have become an object of intense theoretical [11,16,17,[19][20][21][22][23][24] and experimental [13-15, 25, 26] investigations.…”

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confidence: 99%

Reaction and particle distribution in networks of single-file systems

2001

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A quadratic network of mutually intersecting channels with single-file confinement is considered as a host system for molecules A undergoing a unidirectional reaction A → B in the channel intersections. If each of the two sets of perpendicular channels is able to accommodate only one of the two types of molecular species, the overall particle concentration deviates significantly from being homogeneous. Under these conditions, the effective reactivity may substantially exceed that in an equivalent system without mutual particle exclusion.

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Simulation of Diffusion in Lattice Gases and Related Kinetic Phenomena

Cited by 19 publications

References 128 publications

A Monte Carlo study of surface diffusion coefficients in the presence of adsorbate–adsorbate interactions. I. Repulsive interactions

A Monte Carlo study of surface diffusion coefficients in the presence of adsorbate–adsorbate interactions. I. Repulsive interactions

A dynamical mean field theory for the study of surface diffusion constants

Reaction and particle distribution in networks of single-file systems

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