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Relaxation of amorphous multichain polymer systems using inverse kinematics
dc.contributor.author | Cortés, Juan |
dc.contributor.author | Carrión Fajardo, Sergio |
dc.contributor.author | Curcó, David |
dc.contributor.author | Renaud, M |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2010-09-17T08:36:25Z |
dc.date.available | 2010-09-17T08:36:25Z |
dc.date.created | 2010-08-04 |
dc.date.issued | 2010-08-04 |
dc.identifier.citation | Cortés, J. [et al.]. Relaxation of amorphous multichain polymer systems using inverse kinematics. "Polymer", 04 Agost 2010, vol. 51, núm. 17, p. 4008-4014. |
dc.identifier.issn | 0032-3861 |
dc.identifier.uri | http://hdl.handle.net/2117/8940 |
dc.description.abstract | Atomic scale simulations of polymer materials is a topic of interest since it permits to reduce costly experiments to determine their physicochemical properties. In this context, modeling heterogeneously ordered multichain systems such as amorphous polymers, remains a challenging problem. A recently proposed two-step method consists of iteratively generating the structures using a simplified energy model, and subsequently relaxing the system, considering a more accurate model, in order to reduce its potential energy. This work proposes an improvement of this method by integrating a novel relaxation technique, which applies analytical rebridging moves inspired by robotics. A comparative analysis using models of amorphous polyethylene with different sizes and densities shows that the rebridging scheme described here is very effective for the simulation of long alkanes. |
dc.format.extent | 7 p. |
dc.language.iso | eng |
dc.publisher | Elsevier |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.title | Relaxation of amorphous multichain polymer systems using inverse kinematics |
dc.type | Article |
dc.subject.lemac | Polimerització |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1016/j.polymer.2010.06.019 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://linkinghub.elsevier.com/retrieve/pii/S0032386110005215 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 2746886 |
dc.description.version | Postprint (published version) |
local.citation.author | Cortés, J.; Carrión, S.; Curcó, D.; Renaud, M.; Alemán, C. |
local.citation.publicationName | Polymer |
local.citation.volume | 51 |
local.citation.number | 17 |
local.citation.startingPage | 4008 |
local.citation.endingPage | 4014 |
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