A second-order Markov process for modeling diffusive motion through spatial discretization

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A second-order Markov process for modeling diffusive motion through spatial discretization (EN)

Papadopoulos, GK (EN)
Theodorou, DN (EN)
Sant, M (EN)

journalArticle (EN)

2014-03-01T01:27:47Z
2008 (EN)


A new ""mesoscopic"" stochastic model has been developed to describe the diffusive behavior of a system of particles at equilibrium. The model is based on discretizing space into slabs by drawing equispaced parallel planes along a coordinate direction. A central role is played by the probability that a particle exits a slab via the face opposite to the one through which it entered (transmission probability), as opposed to exiting via the same face through which it entered (reflection probability). A simple second-order Markov process invoking this probability is developed, leading to an expression for the self-diffusivity, applicable for large slab widths, consistent with a continuous formulation of diffusional motion. This model is validated via molecular dynamics simulations in a bulk system of soft spheres across a wide range of densities. © 2008 American Institute of Physics. (EN)

Physics, Atomic, Molecular & Chemical (EN)

Computer simulation (EN)
Molecular dynamics (EN)
Probability (EN)
Markov processes (EN)
Spatial discretization (EN)
Stochastic models (EN)
Transmission probability (EN)

Journal of Chemical Physics (EN)

Αγγλική γλώσσα

AMER INST PHYSICS (EN)




*Η εύρυθμη και αδιάλειπτη λειτουργία των διαδικτυακών διευθύνσεων των συλλογών (ψηφιακό αρχείο, καρτέλα τεκμηρίου στο αποθετήριο) είναι αποκλειστική ευθύνη των αντίστοιχων Φορέων περιεχομένου.