Dynamical integration of a Markovian web: A first passage time approach

Boulougouris, GC; Theodorou, DN

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:26:10Z
dc.date.available	2014-03-01T01:26:10Z
dc.date.issued	2007	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17952
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Mathematical models	en
dc.subject.other	Natural frequencies	en
dc.subject.other	Polystyrenes	en
dc.subject.other	Probability distributions	en
dc.subject.other	Lattice systems	en
dc.subject.other	Markovian systems	en
dc.subject.other	Markovian webs	en
dc.subject.other	Passage time theory	en
dc.subject.other	Markov processes	en
dc.title	Dynamical integration of a Markovian web: A first passage time approach	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.2753153	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.2753153	en
heal.identifier.secondary	084903	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	In this work we address the dynamics of Markovian systems by tracking the evolution of the probability distribution, utilizing mean first passage time theory to augment the set of states considered. The method is validated on a lattice system and is applied, in conjunction with landscape analysis (saddle point searches) and multidimensional transition-state theory, to an atomistic model of glassy atactic polystyrene, in order to follow its time evolution over more than ten orders of magnitude on the time scale, from less than 10(-15) up to 10(-5) s. Frequencies extracted from the eigenvalues of the rate constant matrix are in favorable agreement with experimental measurements of subglass relaxation transitions at 250 K. (c) 2007 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.2753153	en
dc.identifier.isi	ISI:000249156300070	en
dc.identifier.volume	127	en
dc.identifier.issue	8	en