The use of nanometric size materials as embedded clusters, nanometric films, nanocrystalline layers and nanostructures is steadily increasing in industrial processes aiming to produce materials and devices. This is especially true in today Si-based microelectronics with transistors made of a multitude of different thin film materials (B-, As-, and P-doped Si, NiSi(Pt), poly-Si, W, TiOx, LaO, Si...

We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are closer than a chosen reactive distance. In our Doi model, we ensure that the microscopic reaction rules for various association and dissociation reactions are...

Diffusion effects on the Slow Invariant Manifold (SIM) of a closed reactive system are examined with the goal of developing a model reduction technique which rigorously accounts for the coupling of reaction and diffusion processes. A robust method of constructing a one-dimensional SIM by calculating equilibria and then integrating heteroclinic orbits is extended to systems with diffusion across...

This paper is concerned with the problem of predicting the effective rate constant k associated with diffusion-controlled reactions in media composed of static and reactive traps (sinks) which are generally distributed randomly throughout a region containing reactive particles. The effective equation for diffusion-controlled reactions is derived using the method of homogenization. This leads to...

A mesoscopic multiparticle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generalization provides a means to simulate reaction-diffusion dynamics of complex reactive systems. The method is illustrated by a study of cubic autocatalytic fronts. The mesoscopic scheme is able to reproduce the results of...

Solutions for a class of nonlinear second-order differential equations, arising in diffusion of chemically reactive species of a Newtonian fluid immersed in a porous medium over an impervious stretching sheet, are obtained. Using the Schauder theory, existence and uniqueness results are established. Moreover, the exact analytical solutions (for some special cases) are obtained and are used to v...

Abstract. Reactive transport processes in natural environments often involve many ionic species. The diffusivities of species vary. Since assigning different the advection–diffusion equation leads to charge imbalance, a single diffusivity is usually used for all In this work, we apply Nernst–Planck equation, which resolves unequal an electroneutral manner, model reactive transport. To demonstra...

We investigate the eigenvalue spectrum of the one-dimensional laminar premixed flame in a reactive mixture described by detailed mass-action kinetics. All the physical scales, spatial and temporal, inherent in a reacting system are accurately identified via eigenvalue analysis. The interplay between chemistry and transport is addressed via conducting a spectral analysis of the reactive flow str...