Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs

M Langeloth and Y Masubuchi and MC Bohm and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 138, 104907 (2013).

DOI: 10.1063/1.4794156

We report a multi-chain approach for dissipative particle dynamics where the uncrossability constraints of polymer chains are mimicked by temporary cross-links, so-called slip-springs. The conformational statistics of the chains are not affected by the introduction of slip- springs. Dynamical properties such as mean square displacements, diffusion coefficient, and longest relaxation time are in good agreement with the results of reptation theory. According to our analysis, the present formalism is 500 times faster and requires 7 times fewer beads than conventional generic polymer models employing Newtonian dynamics and excluded-volume potentials. (C) 2013 American Institute of Physics. http://dx.doi.org/10.1063/1.4794156

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