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

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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 http://hdl.handle.net/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

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