1112.4591 (Tamio Yamazaki)

Parametrization of coarse grained force fields for dynamic property of
ethylene glycol oligomers/water binary mixtures    [PDF]

Tamio Yamazaki

To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusion-coefficient-based parameterization of non-bonded interactions among CG particles. Our parameterization procedure consists of three steps: 1) determination of bonded potentials, 2) scaling for time and solvent diffusivity, and 3) optimization of Lennard-Jones parameters to reproduce experimental self-diffusion coefficient and density data. With the determined parameters and the scaling relations, we evaluated shear viscosities of aqueous solutions of EGOs with various molecular weights and concentrations. Our simulation result are in close agreement with the experimental data. The largest simulation in this article corresponds to a 1.2 microseconds atomistic simulation for 100,000 atoms. Our CG model with the parameterization scheme for CG particles may be useful to study the dynamic properties of a liquid which contains relatively low molecular weight polymers or oligomers.

View original: http://arxiv.org/abs/1112.4591