In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are ...

We investigate the subtle effects of diffuse charge on interfacial kinetics by solving the governing equations for ion transport (Nernst-Planck) with realistic boundary conditions representing reaction kinetics (Butler-Volmer) and compact-layer capacitance (Stern) in the asymptotic limit ǫ = λD/L → 0, where λD is the Debye screening length and L is the distance between the working and counter e...

In the present study, the kinetics of biodiesel production through transesterification of Brassica carinata oil with methanol in the presence of Potassium Hydroxide is investigated by kinetic Monte Carlo simulation. The obtained results from simulation agree qualitatively with the existing experimental data. The kinetics data for each step of suggested mechanism are confirmed by simulation. By ...

We have introduced a set of coupled fractional reaction-diffusion equations to model a multispecies system undergoing anomalous subdiffusion with linear reaction dynamics. The model equations are derived from a mesoscopic continuous time random walk formulation of anomalously diffusing species with linear mean field reaction kinetics. The effect of reactions is manifest in reaction modified spa...