Reaching large lengths and long times in polymer dynamics simulations

Details Reaching large lengths and long times in polymer dynamics simulations Reaching large lengths and long times in polymer dynamics simulations

2003-06-11

arxiv.org/abs/cond-mat/0306280v1

Physics

Condensed Matter

Soft Condensed Matter

6 pages, 4 eps figures

Scientific paper

10.1063/1.1609196

A lattice model is presented for the simulation of dynamics in polymeric systems. Each polymer is represented as a chain of monomers, residing on a sequence of nearest-neighbor sites of a face-centered-cubic lattice. The polymers are self- and mutually avoiding walks: no lattice site is visited by more than one polymer, nor revisited by the same polymer after leaving it. The dynamics occurs through single-monomer displacements over one lattice spacing. To demonstrate the high computational efficiency of the model, we simulate a dense binary polymer mixture with repelling nearest-neighbor interactions between the two types of polymers, and observe the phase separation over a long period of time. The simulations consist of a total of 46,080 polymers, 100 monomers each, on a lattice with 13,824,000 sites, and an interaction strength of 0.1 kT. In the final two decades of time, the domain-growth is found to be d(t) ~ t^1/3, as expected for a so-called "Model B" system.

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