Title:
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Relaxation of amorphous multichain polymer systems using inverse kinematics
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Author:
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Cortés, Juan; Carrión Fajardo, Sergio; Curcó, David; Renaud, M; Alemán Llansó, Carlos
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Other authors:
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Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
Abstract:
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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. |
Abstract:
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Peer Reviewed |
Subject(s):
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-Àrees temàtiques de la UPC::Enginyeria química -Polimerització |
Rights:
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Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
Document type:
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Article - Published version Article |
Published by:
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Elsevier
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