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A Definition of Dynamically Accessible Volume for Thermal Systems

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A Definition of Dynamically Accessible Volume for Thermal Systems

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dc.contributor.author Molina Mateo, José es_ES
dc.contributor.author Meseguer Dueñas, José María es_ES
dc.contributor.author Gómez Ribelles, José Luís es_ES
dc.date.accessioned 2022-02-17T19:01:52Z
dc.date.available 2022-02-17T19:01:52Z
dc.date.issued 2006-01-16 es_ES
dc.identifier.issn 1022-1344 es_ES
dc.identifier.uri http://hdl.handle.net/10251/180935
dc.description.abstract [EN] The glass transition and physical aging processes of a polymeric material have been simulated using the bond fluctuation model. Two potentials that represent intra- and inter-molecular interactions have been employed. Simulations of different thermal histories that include cooling from equilibrium have been performed. The evolution of the system and the structure attained at low temperature are analyzed as a function of the assumed weight of inter- and intra-molecular potentials in the total energy of the system. A new way of characterizing the free volume of the system and its evolution with the temperature or time is proposed. It is based on the concept of dynamically accessible volume but modified in the sense of considering the probability of an empty site to be accessed according to a Metropolis criterion. The results obtained show that the thermal redefinition of the dynamically accessible volume, TDAV, offers a better representation of the real mobility of the polymeric systems. The use of information on the structure of the system coming from the pair-correlation function and the molecular mobility in the glassy state characterized by the time evolution of TDAV allows to reach the conclusion that a combination of inter- and intra-molecular potentials produces the vitrification of the polymer system on cooling. es_ES
dc.description.sponsorship This work was supported by the Spanish Science and Technology Ministry through the MAT2003-05391-C03-01 project. The authors acknowledge the support of the Generalitat Valenciana to the Center for Biomaterials of the Polytechnical University of Valencia through the project GRUPOS03/018 es_ES
dc.language Inglés es_ES
dc.publisher John Wiley & Sons es_ES
dc.relation.ispartof Macromolecular Theory and Simulations es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Bond fluctuation model es_ES
dc.subject Dynamically accessible volume es_ES
dc.subject Glass transition es_ES
dc.subject Lattice models es_ES
dc.subject Monte Carlo simulation es_ES
dc.subject.classification MAQUINAS Y MOTORES TERMICOS es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title A Definition of Dynamically Accessible Volume for Thermal Systems es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1002/mats.200500054 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINISTERIO DE CIENCIA Y TECNOLOGIA//MAT2003-05391-C03-01//RELACION ENTRE ESTRUCTURA Y PROPIEDADES DE MALLAS POROSAS SINTETICAS PARA CULTIVO CELULAR / es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Termodinámica Aplicada - Departament de Termodinàmica Aplicada es_ES
dc.description.bibliographicCitation Molina Mateo, J.; Meseguer Dueñas, JM.; Gómez Ribelles, JL. (2006). A Definition of Dynamically Accessible Volume for Thermal Systems. Macromolecular Theory and Simulations. 15:32-39. https://doi.org/10.1002/mats.200500054 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1002/mats.200500054 es_ES
dc.description.upvformatpinicio 32 es_ES
dc.description.upvformatpfin 39 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 15 es_ES
dc.relation.pasarela S\27626 es_ES
dc.contributor.funder MINISTERIO DE CIENCIA Y TECNOLOGIA es_ES
dc.contributor.funder GENERALITAT VALENCIANA es_ES


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