title: 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.
authors.affiliation: Institut UTINAM-UMR 6213 CNRS, Université de Franche-Comté, 16 route de Gray, F-25030 Besançon Cedex, France.
authors.forename: Maria
authors.initials: M
authors.lastname: Darvas
authors.forename: Sylvain
authors.initials: S
authors.lastname: Picaud
authors.forename: Pál
authors.initials: P
authors.lastname: Jedlovszky
mesh_terms: D000327:Adsorption; D000336:Aerosols / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008314:Malonates / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D019815:Oxalic Acid / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D000336:Aerosols; D008314:Malonates; D014867:Water; D019815:Oxalic Acid; C030290:malonic acid