Molecular dynamics simulations of the water adsorption around malonic acid aerosol models

Abstract

Water nucleation around a malonic acid aggregate has been studied by means of molecular dynamics simulations in the temperature and pressure range relevant for atmospheric conditions. Systems of different water contents have been considered and a large number of simulations have allowed us to determine the phase diagram of the corresponding binary malonic acid–water systems. Two phases have been evidenced in the phase diagrams corresponding either to water adsorption on a large malonic acid grain at low temperatures, or to the formation of a liquid-like mixed aggregate of the two types of molecules, at higher temperatures. Finally, the comparison between the phase diagrams simulated for malonic acid–water and oxalic acid–water mixtures emphasizes the influence of the O : C ratio on the hydrophilic behavior of the aerosol, and thus on its ability to act as a cloud condensation nucleus, in accordance with recent experimental conclusions.