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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


Anderson, K E; Siepmann, J I; McMurry, P H; VandeVondele, J (2008). 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. Journal of the American Chemical Society, 130(43):14144-14147.

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)center dot base center dot(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.

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)center dot base center dot(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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:October 2008
Deposited On:05 Jan 2009 12:54
Last Modified:06 Dec 2017 16:07
Publisher:American Chemical Society
ISSN:0002-7863
Publisher DOI:https://doi.org/10.1021/ja8019774

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