Abstract
Multiphysical course-grained simulators for molecular scale to meso-scale ionic fluids dynamics of soft materials are under construction. First, Monte Carlo Brownian Dynamics simulations are used to calculate equilibrium structures of polyelectrolytes brush-grafted on planes. The effect of added salts and the charge density parameters of polyions are studied. Then, the solvent model is made to include the solvation effect of polymers and counter-, and co-ions. In the framework of dissipative particle dynamics, polarizability of a set of solvent molecules is described as oscillators. The solvent flows are then included by calculating the Brownian particles by Langevin dynamics and the solvent flows by the Lattice Boltzmann method. In this method, the dynamics of a huge amount of small ions are enabled by treating each Brownian particle as a point described by a Stokes-source. These methods essentially treat ions as particles. In order to treat macroscopic phenomena, a multiphysical simulator based on continuum equations of ion distribution, solvent flow, and electric fields is created. Distributions of small ions are treated by Nernst-Planck equations to treat transitional and non-bulk ion distribution. These simulators can be used to analyze low friction mechanism of synovial joints, electrolytes dynamics of batteries, and so on.
