Mesoscopic Simulations of Crosslinked Polymer Networks

5th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Megariotis, Grigorios^1 ; Vogiatzis, Georgios G.^1 ; Schneider, Ludwig^2 ; Müller, Marcus^2 ; Theodorou, Doros N.^1

School of Chemical Engineering, National Technical University of Athens, Athens, Greece^1

Institut für Theoretische Physik, Georg-August Universität, Göttingen, Germany^2

关键词: Brownian Dynamics;    Coarse-grained;    Crosslinked polymer networks;    Mesoscopic simulation;    Monte carlo algorithms;    Nonbonded interaction;    Relaxation functions;    Test systems;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/738/1/012063/pdf
DOI  :  10.1088/1742-6596/738/1/012063

来源: IOP

【 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.