Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4) m·Base·(H2O)6 clusters

Kelly E. Anderson, J. Ilja Siepmann, Peter H. McMurry, Joost VandeVondele

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

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· base·(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.

Original languageEnglish (US)
Pages (from-to)14144-14147
Number of pages4
JournalJournal of the American Chemical Society
Volume130
Issue number43
DOIs
StatePublished - Oct 29 2008

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