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

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Title

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

Creator

Papadopoulos, GK (EN)

Theodorou, DN (EN)

Sant, M (EN)

Type

journalArticle (EN)

Partial document
Publication in journal (EN)

Article
Scientific article (EN)

Issued

2014-03-01T01:27:47Z

2008 (EN)

Year

2008 (EN)

Description

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)

Scientific field

Physics, Atomic, Molecular & Chemical (EN)

Natural Sciences ▶ Physical sciences
Atomic, Molecular and Chemical Physics (EN)

Subject

Computer simulation (EN)

Molecular dynamics (EN)

Probability (EN)

Markov processes (EN)

Spatial discretization (EN)

Stochastic models (EN)

Transmission probability (EN)

Journal