Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters.
Sulfuric acid and water clusters are important for new particle formation in the atmosphere. Recent experimental studies demonstrate that critical clusters in diverse atmospheric environments contain two acid molecules and may also include additional N-containing molecules (i.e., a base). We use first-principles molecular dynamics simulations to show that the presence of two sulfuric acid molecules in (H2SO4)m x base x (H2O)6 clusters is always sufficient to form a double ion, whereas a single acid molecule, even in the presence of a base, is not.
Anderson
Kelly E
KE
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
Siepmann
J Ilja
JI
McMurry
Peter H
PH
VandeVondele
Joost
J