Unidirectional diffusion of methane in AIPO4-5

H.L. Tepper; J.P. Hoogenboom; N.F.A. van der Vegt; Willem J. Briels

doi:10.1063/1.479092

Unidirectional diffusion of methane in AIPO4-5

H.L. Tepper, J.P. Hoogenboom, N.F.A. van der Vegt, Willem J. Briels

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Abstract

Tracer diffusion of methane molecules in the unidirectional channels of AlPO4-5 has been studied by means of molecular dynamics simulations. A one-dimensional hop-and-cross model is introduced and is shown to be able to reproduce the molecular dynamics results accurately and we profit by extensive speedup in computational time. After elimination of system size effects by using the new model, two regimes can be recognized: a short-time regime where the mean square displacement is proportional to t0.6, and a long-time regime where the proportionality is linear.

Original language	English
Pages (from-to)	11511-11516
Number of pages	6
Journal	The Journal of chemical physics
Volume	110
Issue number	23
DOIs	https://doi.org/10.1063/1.479092
Publication status	Published - 1999

Keywords

METIS-106339
IR-59759

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10.1063/1.479092

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abstract = "Tracer diffusion of methane molecules in the unidirectional channels of AlPO4-5 has been studied by means of molecular dynamics simulations. A one-dimensional hop-and-cross model is introduced and is shown to be able to reproduce the molecular dynamics results accurately and we profit by extensive speedup in computational time. After elimination of system size effects by using the new model, two regimes can be recognized: a short-time regime where the mean square displacement is proportional to t0.6, and a long-time regime where the proportionality is linear.",

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AU - Briels, Willem J.

PY - 1999

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AB - Tracer diffusion of methane molecules in the unidirectional channels of AlPO4-5 has been studied by means of molecular dynamics simulations. A one-dimensional hop-and-cross model is introduced and is shown to be able to reproduce the molecular dynamics results accurately and we profit by extensive speedup in computational time. After elimination of system size effects by using the new model, two regimes can be recognized: a short-time regime where the mean square displacement is proportional to t0.6, and a long-time regime where the proportionality is linear.

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KW - IR-59759

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Unidirectional diffusion of methane in AIPO4-5

Abstract

Keywords

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