Multiscale modeling of polymer rheology

Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Sep;74(3 Pt 1):030801. doi: 10.1103/PhysRevE.74.030801. Epub 2006 Sep 18.

Abstract

We propose a simulation method which can be used to readily parallelize simulations on systems with a large spatial extent. We simulate small parts of the system with independent molecular dynamics simulations, and only occasionally pass information between them through a constitutive model free continuum approach. We illustrate the power of this method in the case of a polymeric fluid undergoing rapid one-dimensional shear flow. Since we show that this flow problem cannot be modeled by using a steady-state constitutive model, this method offers the unique capability for accessing the nonlinear viscoelasticity of complex fluids.