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

Maria Darvas, Sylvain Picaud, P. Jedlovszky

Research output: Contribution to journalArticle

13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)10942-10951
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number26
DOIs
Publication statusPublished - Jul 14 2013

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Aerosols
Molecular dynamics
aerosols
molecular dynamics
Adsorption
acids
adsorption
Water
Computer simulation
Phase diagrams
water
phase diagrams
simulation
condensation nuclei
Oxalic Acid
oxalic acid
meteorology
Temperature
Water content
moisture content

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Molecular dynamics simulations of the water adsorption around malonic acid aerosol models. / Darvas, Maria; Picaud, Sylvain; Jedlovszky, P.

In: Physical Chemistry Chemical Physics, Vol. 15, No. 26, 14.07.2013, p. 10942-10951.

Research output: Contribution to journalArticle

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