Scaling of mesoscale simulations of polymer melts with the bare friction coefficient.
Both the Rouse and reptation model predict that the dynamics of a polymer melt scale inversely proportional with the Langevin friction coefficient xi. Mesoscale Brownian dynamics simulations of polyethylene validate these scaling predictions, providing the reptational friction xi(R)=xi+xi(C) is used, where xi(C) reflects the fundamental difference between a deterministic and a stochastic propagator even in the limit of xi to zero. The simulations have been performed with Langevin background friction and with pairwise friction, as in dissipative particle dynamics. Both simulation methods lead to equal scaling behavior with xi(C) having almost the same value in both cases. The scaling is tested for the diffusion g(t), the shear relaxation modulus G(t), and the Rouse mode autocorrelations of melts of C(120)H(242), C(400)H(802), and C(1000)H(2002). The derived dynamical scaling procedure is very useful to reduce run-time in mesoscale computer simulations, especially if pairwise friction is applied.
Kindt
P
P
Computational Dispersion Rheology, Department of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands. p.kindt@utwente.nl
Briels
W J
WJ
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D004058:Diffusion; D017276:Friction; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D016011:Normal Distribution; D020959:Polyethylene / Q000737:chemistry; D011095:Polyethylenes / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D012984:Software; D013269:Stochastic Processes; D013816:Thermodynamics; D013997:Time Factors
D011095:Polyethylenes; D011108:Polymers; D020959:Polyethylene