2003/06/11 by A. van Heukelum, Alexander van Heukelum, G. T. Barkema · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Block Copolymer Self-Assembly #Material Dynamics and Properties #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.1609196
6 pages, 4 eps figures
arxiv created 2003/06/11 · openalex publication_date 2003/10/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 0.1kBT. In the final two decades of time, the domain-growth is found to be d(t)∼t1/3, as expected, since the lattice model shows the dynamical scaling of “Model B,” once the domains are bigger than the radius of gyration.