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.
|Number of pages||7|
|Journal||Journal of Physics: Conference Series|
|Publication status||Published - 5 Sep 2016|
|Event||5th International Conference on Mathematical Modeling in Physical Sciences (ICMSQ16) - Athens, Greece|
Duration: 23 May 2016 → 26 May 2016
Conference number: 5