Multiscale modeling of polymer rheology
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.
- Publication:
-
Physical Review E
- Pub Date:
- September 2006
- DOI:
- 10.1103/PhysRevE.74.030801
- Bibcode:
- 2006PhRvE..74c0801D
- Keywords:
-
- 83.80.Sg;
- 83.10.Rs;
- 83.60.Df;
- Polymer melts;
- Computer simulation of molecular and particle dynamics;
- Nonlinear viscoelasticity