A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems

Abstract

We introduce a scheme to simulate the spatial and temporal evolution of the densities of charged species, taking into account diffusion, thermal fluctuations, coupling to a carrier fluid, and chemical reactions. To this end, the diffusive fluxes in the electrokinetic model by Capuani et al. [1] are supplemented with thermal fluctuations. Chemical reactions are included via an additional source term in the mass balance equation. The diffusion-reaction model is then coupled to a solver for fluctuating hydrodynamics based on the lattice Boltzmann method. We describe our implementations, one based on the automatic code generation tools using pystencils and lbmpy, and another one contained as in the molecular dynamics package ESPResSo which allows the coupling of particles to the density fields. We validate our implementations by demonstrating that the expected influence of density fluctuations on the reaction rate for chemical reactions of order > 1 is reproduced. Our novel algorithm will be applicable to coarse-grained catalysis problems as well as to many other multi-scale problems that require the coupling of explicit-particle simulations with flow fields, diffusion, and reaction problems in arbitrary geometries.