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Fluctuations of conformational mobility of macromolecules around the glass transition

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Fluctuations of conformational mobility of macromolecules around the glass transition

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dc.contributor.author Torregrosa Cabanilles, Constantino es_ES
dc.contributor.author Molina Mateo, José es_ES
dc.contributor.author Sabater i Serra, Roser es_ES
dc.contributor.author Meseguer Dueñas, José María es_ES
dc.contributor.author Gómez Ribelles, José Luís es_ES
dc.date.accessioned 2019-09-21T20:02:43Z
dc.date.available 2019-09-21T20:02:43Z
dc.date.issued 2018 es_ES
dc.identifier.issn 1539-3755 es_ES
dc.identifier.uri http://hdl.handle.net/10251/126157
dc.description.abstract [EN] The heterogeneity of local dynamics in disordered systems is behind some key features of glass transition. In order to improve our understanding of the molecular dynamics in disordered systems in the vicinity of the glass transition, different parameters have been proposed to quantitatively describe dynamical heterogeneity. In the case of polymers, free volume models relate the macromolecular mobility to the free or accessible volume. The relationship between dynamic heterogeneity and fluctuations of accessible volume seems straightforward. In the present work, the heterogeneity of local dynamics in polymeric systems is analyzed by computer simulation with the bond fluctuation model. The value of the accessible volume around each polymer chain is evaluated from a snapshot or static structure at each system state, resulting in a distribution of accessible volume that reflects system heterogeneity. The relationship between the average value and the standard deviation of free volume distributions at different temperatures fits amaster curve for different systems, regardless of the specific inter- and intramolecular interaction potentials that define each material. The dynamic slowdown around the glass transition is accompanied by a clear evolution of the mean value and shape of the accessible free volume distribution. The relative fluctuation of the dynamically accessible volume has been used as a parameter to quantitatively describe heterogeneity. The fluctuation varies with temperature with remarkable differences between the liquid and glassy states of the systems studied, presenting a peak at the glass transition temperature, which can be interpreted as a reflection of the distribution of local glass transition temperatures. es_ES
dc.description.sponsorship The support from the Ministry of Economy and Competitiveness (Spain) through Project No. MAT2016-76039-C4-1-R (including the FEDER financial support) is gratefully acknowledged. R.S.S. acknowledges the support of the Ministry of Education, Culture and Sports (Spain) through the program "Estancias de movilidad de profesores e investigadores seniores en centros extranjeros de ensenanza superior e investigacion 2016 under Grant No. PRX16/00208". CIBER-BBN is an initiative funded by the VI National R&D&I Plan 2008-2011, Iniciativa Ingenio 2010, Consolider Program. CIBER Actions are financed by the Instituto de Salud Carlos III with assistance from the European Regional Development Fund. es_ES
dc.language Inglés es_ES
dc.publisher American Physical Society es_ES
dc.relation AEI/MAT2016-76039-C4-1-R es_ES
dc.relation MECD/PRX16/00208
dc.relation.ispartof Physical Review E es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Glass transition es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.subject.classification MAQUINAS Y MOTORES TERMICOS es_ES
dc.subject.classification INGENIERIA ELECTRICA es_ES
dc.title Fluctuations of conformational mobility of macromolecules around the glass transition es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1103/PhysRevE.97.062605 es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Ingeniería Eléctrica - Departament d'Enginyeria Elèctrica 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 Torregrosa Cabanilles, C.; Molina Mateo, J.; Sabater I Serra, R.; Meseguer Dueñas, JM.; Gómez Ribelles, JL. (2018). Fluctuations of conformational mobility of macromolecules around the glass transition. Physical Review E. 97(6):062605-1-062605-7. https://doi.org/10.1103/PhysRevE.97.062605 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1103/PhysRevE.97.062605 es_ES
dc.description.upvformatpinicio 062605-1 es_ES
dc.description.upvformatpfin 062605-7 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 97 es_ES
dc.description.issue 6 es_ES
dc.identifier.pmid 30011452
dc.relation.pasarela 365679 es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder Ministerio de Educación, Cultura y Deporte


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