Document Detail

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.
MedLine Citation:
PMID:  18826224     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Kelly E Anderson; J Ilja Siepmann; Peter H McMurry; Joost VandeVondele
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Publication Detail:
Type:  Journal Article     Date:  2008-10-01
Journal Detail:
Title:  Journal of the American Chemical Society     Volume:  130     ISSN:  1520-5126     ISO Abbreviation:  J. Am. Chem. Soc.     Publication Date:  2008 Oct 
Date Detail:
Created Date:  2008-10-22     Completed Date:  2009-01-28     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7503056     Medline TA:  J Am Chem Soc     Country:  United States    
Other Details:
Languages:  eng     Pagination:  14144-7     Citation Subset:  -    
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
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