Multiscale modeling of polymer rheology.
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.
De
Subhranil
S
Department of Mechanical, Nuclear and Aeronautical Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
Fish
Jacob
J
Shephard
Mark S
MS
Keblinski
Pawel
P
Kumar
Sanat K
SK