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Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations

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Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations

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dc.contributor.author Sabater i Serra, Roser es_ES
dc.contributor.author Torregrosa Cabanilles, Constantino es_ES
dc.contributor.author Meseguer Dueñas, José María es_ES
dc.contributor.author Gómez Ribelles, José Luís es_ES
dc.contributor.author Molina Mateo, José es_ES
dc.date.accessioned 2020-11-07T04:32:19Z
dc.date.available 2020-11-07T04:32:19Z
dc.date.issued 2018-07 es_ES
dc.identifier.issn 1022-1344 es_ES
dc.identifier.uri http://hdl.handle.net/10251/154381
dc.description.abstract [EN] Dynamics of multilayer adsorption of macromolecules with different degree of polymerization is studied by coarse¿grained Monte Carlo simulations, focusing on both the interface macromolecule¿surface and chain¿chain interaction in and out of equilibrium conditions. The interfacial interaction between the solid flat surface and the macromolecules is modeled by means of a Lennard¿Jones potential, and inter¿ and intrachain interactions are simulated using bond angle, bond length, and Lennard¿Jones potentials. The results show that local and conformational motions near the glass transition temperature promote configurations with minimal energy, which induce better space efficiency and favor aligned conformations at the interface. In this context, it is also found that restriction of movement, together with the connectivity effect exerted by the partially adsorbed segments, leads to a range of chain lengths that maximizes the molecular groups adsorbed. es_ES
dc.description.sponsorship The support from the Ministry of Economy and Competitiveness-Spain through the Project No. MAT2015-69315-C3-1-R (including the FEDER financial support) is gratefully acknowledged. 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 CarlosIII with assistance from the European Regional Development Fund 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 Monte Carlo simulations es_ES
dc.subject Coarse-grained model es_ES
dc.subject Macromolecules adsorption es_ES
dc.subject.classification MAQUINAS Y MOTORES TERMICOS es_ES
dc.subject.classification INGENIERIA ELECTRICA es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1002/mats.201800012 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2015-69315-C3-1-R/ES/SOPORTES CELULARES BIODEGRADABLES CARGADOS CON IONES BIOACTIVOS PARA REGENERACION MUSCULAR/ es_ES
dc.rights.accessRights Cerrado 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 Sabater I Serra, R.; Torregrosa Cabanilles, C.; Meseguer Dueñas, JM.; Gómez Ribelles, JL.; Molina Mateo, J. (2018). Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations. Macromolecular Theory and Simulations. 27(4):1-10. https://doi.org/10.1002/mats.201800012 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1002/mats.201800012 es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 10 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 27 es_ES
dc.description.issue 4 es_ES
dc.relation.pasarela S\362317 es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
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