Mesoscopic simulations of crosslinked polymer networks

G. Megariotis, G.G. Vogiatzis, L. Schneider, M. Müller, D.N. Theodorou

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A new methodology and the corresponding C++ code for mesoscopic simulations of elastomers are presented. The test system, crosslinked ds-1'4-polyisoprene' is simulated with a Brownian Dynamics/kinetic Monte Carlo algorithm as a dense liquid of soft, coarse-grained beads, each representing 5-10 Kuhn segments. From the thermodynamic point of view, the system is described by a Helmholtz free-energy containing contributions from entropic springs between successive beads along a chain, slip-springs representing entanglements between beads on different chains, and non-bonded interactions. The methodology is employed for the calculation of the stress relaxation function from simulations of several microseconds at equilibrium, as well as for the prediction of stress-strain curves of crosslinked polymer networks under deformation.

Original languageEnglish
Article number012063
Number of pages7
JournalJournal of Physics: Conference Series
Issue number1
Publication statusPublished - 5 Sep 2016
Event5th International Conference on Mathematical Modeling in Physical Sciences (ICMSQ16) - Athens, Greece
Duration: 23 May 201626 May 2016
Conference number: 5

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