On the role of inherent structures in glass-forming materials: II. Reconstruction of the mean square displacement by rigorous lifting of the inherent structure dynamics

Tsalikis, D; Lempesis, N; Boulougouris, GC; Theodorou, DN

dc.contributor.author	Tsalikis, D	en
dc.contributor.author	Lempesis, N	en
dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:28:57Z
dc.date.available	2014-03-01T01:28:57Z
dc.date.issued	2008	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/19041
dc.subject	Structural Dynamics	en
dc.subject	Mean Square Displacement	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Atomic displacements	en
dc.subject.other	Atomistic levels	en
dc.subject.other	Coarse-grained	en
dc.subject.other	Dynamical transitions	en
dc.subject.other	Event theory	en
dc.subject.other	Finite temperatures	en
dc.subject.other	First-order kinetic	en
dc.subject.other	Function of time	en
dc.subject.other	Glass transition temperature Tg	en
dc.subject.other	Glass-forming materials	en
dc.subject.other	Inherent structures	en
dc.subject.other	Lennard-jones	en
dc.subject.other	Low temperatures	en
dc.subject.other	Mathematical formulations	en
dc.subject.other	Mean square	en
dc.subject.other	Mean-square displacement	en
dc.subject.other	Poisson approximations	en
dc.subject.other	Poisson processes	en
dc.subject.other	Structure dynamics	en
dc.subject.other	System Dynamics	en
dc.subject.other	Two-component mixtures	en
dc.subject.other	Vitrification process	en
dc.subject.other	Glass	en
dc.subject.other	Glass transition	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Poisson distribution	en
dc.subject.other	Poisson equation	en
dc.subject.other	Polynomial approximation	en
dc.subject.other	Quantum chemistry	en
dc.subject.other	Dynamics	en
dc.title	On the role of inherent structures in glass-forming materials: II. Reconstruction of the mean square displacement by rigorous lifting of the inherent structure dynamics	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp8013223	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp8013223	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	In a previous paper, we investigated the role of inherent structures in the vitrification process of glass-forming materials, showing that the dynamical transitions between inherent structures (states) can be well predicted by a first-order kinetic scheme based on infrequent-event theory at low temperatures. In this work, we utilize and extend that methodology in order to completely reconstruct the system dynamics in the form of the mean square atomic displacement as a function of time at finite temperatures on the basis of the succession of transitions in a network of states, the vibrational contribution being evaluated on the basis of short molecular dynamics runs artificially trapped within each one of the states. In order to do so, we provide the mathematical formulation for lifting the coarse-grained Poisson process model of transitions between states back to the atomistic level and thereby reproducing the full dynamics of the atomistic system within the Poisson approximation. Our result shows excellent agreement for temperatures around and below the glass transition temperature of our model Lennard-Jones two-component mixtures. Clearly, our approach is able to reproduce the full dynamics of the atomistic system at low temperatures, where the Poisson approximation is valid. © 2008 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp8013223	en
dc.identifier.isi	ISI:000258633400030	en
dc.identifier.volume	112	en
dc.identifier.issue	34	en
dc.identifier.spage	10628	en
dc.identifier.epage	10637	en