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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.
CitacióCortés, J. [et al.]. Relaxation of amorphous multichain polymer systems using inverse kinematics. "Polymer", 04 Agost 2010, vol. 51, núm. 17, p. 4008-4014.