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Relaxation of amorphous multichain polymer systems using inverse kinematics
Cortés, Juan; Carrión Fajardo, Sergio; Curcó, David; Renaud, M; Alemán Llansó, Carlos
Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. IMEM - Innovació en Materials i Enginyeria Molecular
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.
Peer Reviewed
Àrees temàtiques de la UPC::Enginyeria química
Attribution-NonCommercial-NoDerivs 3.0 Spain

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