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

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Title

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

Creator

Theodorou, DN (EN)

Boulougouris, GC (EN)

Type

journalArticle (EN)

Partial document
Publication in journal (EN)

Article
Scientific article (EN)

Issued

2014-03-01T01:26:10Z

2007 (EN)

Year

2007 (EN)

Description

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)

Scientific field

Physics, Atomic, Molecular & Chemical (EN)

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

Subject

Markovian systems (EN)

Probability distributions (EN)

Markovian webs (EN)

Natural frequencies (EN)

Polystyrenes (EN)

Markov processes (EN)

Mathematical models (EN)

Passage time theory (EN)