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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.
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice models ar
Surface segregation of the low-molecular weight component in a polymeric mixture leads to degradation of industrial formulations. We report a simultaneous phase separation and surface migration phenomena in oligomer-polymer and oligomer-gel systems f
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how it impact
We study the phenomenon of migration of the small molecular weight component of a binary polymer mixture to the free surface using mean field and self-consistent field theories. By proposing a free energy functional that incorporates polymer-matrix e
The phase diagram of star polymer solutions in a good solvent is obtained over a wide range of densities and arm numbers by Monte Carlo simulations. The effective interaction between the stars is modeled by an ultrasoft pair potential which is logari