Theoretical Study of the Adsorption of Water on a Model Soot Surface: II. Molecular Dynamics Simulations

Abstract

In this paper, we present results from molecular dynamic simulations devoted to the characterization of the interaction between water molecules and a soot surface modeled by the anchoring of COOH groups on the face side of a graphite surface. The molecular dynamics simulations are based on a classical potential issued from quantum chemical calculations. They provide a view of the dynamics and the structure of water clusters on the model soot surface at 250 K. The results of these simulations show that the COOH groups act as strong trapping sites for a few water molecules that then become nucleation centers for other water molecules that form larger aggregates tied to the COOH. They show also that water adsorption on a model soot surface depends on the type, the number, and the relative positions of active sites on the surface.