Convection-reaction-diffusion study for non-linear reaction systems using Stochastic Rotation Dynamics*

In this study, we aim to study a coupled convection-reaction-diffusion system involving reactions that respond to the local concentration of reactant over a reactive surface non-linearly. Stochastic rotation dynamics (SRD), a mesoscale coarse grained technique has been used to study the particle-particle interaction in the bulk and connection to the surface reactive system is achieved by obtaining rate mechanism information from micro-kinetic data which contains the heat of each participating reaction step. Evolution of these reactions leads to a multi-component mixture inside the bulk of the system where the hydrodynamic and thermal interactions of participating species lead to Maxwell-Stefan-like diffusion. We look at the spatial and temporal concentration profiles of reactant across the model reactor developed and study them as a function of Peclet number and Damkohler number. Both these numbers give a qualitative and quantitative comparison between the convective, diffusive and reactive time scales, with which we construct model systems with different physical parameters sharing the same dimensionless numbers.