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Polymers 2018, 10(10), 1156; https://doi.org/10.3390/polym10101156

Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code

1
School of Chemical Engineering, National Technical University of Athens (NTUA), 9 Heroon Polytechniou Street, Zografou Campus, GR-15780 Athens, Greece
2
Polymer Technology, Department of Mechanical Engineering, Eindhoven University of Technology, PO BOX 513, 5600MB Eindhoven, The Netherlands
*
Author to whom correspondence should be addressed.
Received: 11 September 2018 / Revised: 10 October 2018 / Accepted: 12 October 2018 / Published: 16 October 2018
(This article belongs to the Special Issue Theory and Simulations of Entangled Polymers)
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Abstract

In previous work by the authors, a new methodology was developed for Brownian dynamics/kinetic Monte Carlo (BD/kMC) simulations of polymer melts. In this study, this methodology is extended for dynamical simulations of crosslinked polymer networks in a coarse-grained representation, wherein chains are modeled as sequences of beads, each bead encompassing a few Kuhn segments. In addition, the C++ code embodying these simulations, entitled Engine for Mesoscopic Simulations for Polymer Networks (EMSIPON) is described in detail. A crosslinked network of cis-1,4-polyisoprene is chosen as a test system. From the thermodynamic point of view, the system is fully described by a Helmholtz energy consisting of three explicit contributions: entropic springs, slip springs and non-bonded interactions. Entanglements between subchains in the network are represented by slip springs. The ends of the slip springs undergo thermally activated hops between adjacent beads along the chain backbones, which are tracked by kinetic Monte Carlo simulation. In addition, creation/destruction processes are included for the slip springs at dangling subchain ends. The Helmholtz energy of non-bonded interactions is derived from the Sanchez–Lacombe equation of state. The isothermal compressibility of the polymer network is predicted from equilibrium density fluctuations in very good agreement with the underlying equation of state and with experiment. Moreover, the methodology and the corresponding C++ code are applied to simulate elongational deformations of polymer rubbers. The shear stress relaxation modulus is predicted from equilibrium simulations of several microseconds of physical time in the undeformed state, as well as from stress-strain curves of the crosslinked polymer networks under deformation. View Full-Text
Keywords: slip springs; crosslinked polymer networks; mesoscopic simulations; computational rheology; Brownian dynamics (BD); kinetic Monte Carlo (kMC); multiscale modeling slip springs; crosslinked polymer networks; mesoscopic simulations; computational rheology; Brownian dynamics (BD); kinetic Monte Carlo (kMC); multiscale modeling
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Megariotis, G.; Vogiatzis, G.G.; Sgouros, A.P.; Theodorou, D.N. Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code. Polymers 2018, 10, 1156.

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