6533b82cfe1ef96bd128ea94

RESEARCH PRODUCT

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

Nikita TretyakovPaul StrasserBurkhard DünwegMaria Lukacova-medvidova

subject

Molecular dynamicsPartial differential equationMaterials scienceFinite volume methodDiscretizationPhysical systemDissipative systemFinite difference methodLattice Boltzmann methodsStatistical physics

description

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 solution of the macroscopic equations. This procedure is intended as a first step toward the development of a multiscale method that aims at combining the two models.

yearjournalcountryeditionlanguage
2017-11-17
https://doi.org/10.1007/978-981-10-6283-4_13