Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations 1Department of Meteorology, Stockholm University, 10691 Stockholm, Sweden
08 Jul 2011
2Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 10691 Stockholm, Sweden
3Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China
Received: 17 January 2011 – Published in Atmos. Chem. Phys. Discuss.: 01 March 2011 Abstract. Cloud condensation nuclei act as cores for water vapour condensation, and
their composition and chemical properties may enhance or depress the ability
for droplet growth. In this study we use molecular dynamics simulations to
show that model humic-like substances (HULIS) in systems containing
10 000 water molecules mimic experimental data well referring to reduction of
surface tension. The model HULIS compounds investigated in this study are
cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The
structural properties examined show the ability for the model HULIS
compounds to aggregate inside the nanoaerosol clusters.
Revised: 29 June 2011 – Accepted: 30 June 2011 – Published: 08 July 2011
Citation: Hede, T., Li, X., Leck, C., Tu, Y., and Ågren, H.: Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations, Atmos. Chem. Phys., 11, 6549-6557, doi:10.5194/acp-11-6549-2011, 2011.