Computer simulations of fluid flow over catalytic surfaces for water splitting

Interfacial phenomena arising at solid/fluid interfaces depend upon the nanoscale structural and dynamical properties of the system. The presence of active sites on the solid surface that can bind with reactants in the fluid enables the investigation of reaction kinetics and its effect on multi-scale transport processes. We develop a coarse-grained particle-based model of the flow of reactants over a solid surface composed of close packed particles with embedded active sites. We investigate the role of the adsorption of the reactants onto these sites on the transport phenomena via the coarse-grained molecular dynamics technique. Our objective is to understand the role of nanoscale interfacial phenomena on the structural and dynamical properties of the system through the measurement of diffusion coefficients, velocity profiles, radial distribution functions, and mean residence times. We have investigated these properties as a function of the active site density, coarse graining effects and interaction strengths. Our results can potentially be used for future studies on multi-scale phenomena driven by reaction kinetics at solid/fluid interfaces, such as artificial photosynthesis cells. (C) 2014 Elsevier B.V. All rights reserved.