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Dataset / Data from: Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water …

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Title
Data from: Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets
Creator
Gerber, R. Benny
Rossich Molina, Estefania
Date Created and/or Issued
Time period of project: 2018 to 2019
Contributing Institution
UC San Diego, Research Data Curation Program
Collection
Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information
Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact
UC Regents
Description
Publication abstract: Reactions of N2O5, in particular heterogeneous hydrolysis, play a vital role in determining the chemistry of the atmosphere. The N2O5 heterogeneous hydrolysis reaction has been the subject of extensive research for decades, yet the physicochemical details of the mechanism have not been established. In this study, we show that this reaction can occur on the surface of a pure water droplet. We compute a relevant transition state for a nano-size model system and follow its evolution in time by means of ab initio molecular dynamics. This transition state, where N2O5 has a strong ion-pair character, leads directly to HNO3. Both electrophilic and nucleophilic mechanisms take place. It is suggested that corresponding simulations for hydrolysis in the bulk are desirable.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
Molina, E. Rossich; Gerber, R. Benny (2020). Data from: Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0G15Z7R
Type
dataset
Identifier
ark:/20775/bb32477261
Language
English
Subject
Computational chemistry
Molecules
Equilibrium
Reaction mechanisms
Hydrolysis

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