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

Sant, M; Papadopoulos, GK; Theodorou, DN

dc.contributor.author	Sant, M	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:27:47Z
dc.date.available	2014-03-01T01:27:47Z
dc.date.issued	2008	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18576
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Probability	en
dc.subject.other	Stochastic models	en
dc.subject.other	Spatial discretization	en
dc.subject.other	Transmission probability	en
dc.subject.other	Markov processes	en
dc.title	A second-order Markov process for modeling diffusive motion through spatial discretization	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.2813416	en
heal.identifier.secondary	024504	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.2813416	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	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
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.2813416	en
dc.identifier.isi	ISI:000252450100023	en
dc.identifier.volume	128	en
dc.identifier.issue	2	en