Energy-Stable Numerical Schemes for Multiscale Simulations of Polymer–Solvent Mixtures

We present a new second-order energy dissipative numerical scheme to treat macroscopic equations aiming at the modeling of the dynamics of complex polymer–solvent mixtures. These partial differential equations are the Cahn-Hilliard equation for diffuse interface phase fields and the Oldroyd-B equations for the hydrodynamics of the polymeric mixture. A second-order combined finite volume/finite difference method is applied for the spatial discretization. A complementary approach to study the same physical system is realized by simulations of a microscopic model based on a hybrid Lattice Boltzmann/Molecular Dynamics scheme. These latter simulations provide initial conditions for the numerical…