Mesoscopic Simulations of Crosslinked Polymer Networks
[摘要] 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.
[发布日期] [发布机构] School of Chemical Engineering, National Technical University of Athens, Athens, Greece^1;Institut für Theoretische Physik, Georg-August Universität, Göttingen, Germany^2
[效力级别] 数学 [学科分类]
[关键词] Brownian Dynamics;Coarse-grained;Crosslinked polymer networks;Mesoscopic simulation;Monte carlo algorithms;Nonbonded interaction;Relaxation functions;Test systems [时效性]
