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Ion Reactions in Atmospherically-Relevant Clusters: Mechanisms, Dynamics and Spectroscopic Signatures

Abstract

Reactions of nitrogen oxides with seawater are of major atmospheric importance, but microscopic understanding of these processes is still largely unavailable. In this paper we explore models of reactions of N2O4 with ions in water in order to provide molecular-level understanding into the processes. Presented here are studies of N2O4 interacting with two ions, SO42- and Cl-, in small water clusters. Reactions of the asymmetric conformer of N2O4 with SO42- ions in water clusters are studied via ab initio molecular dynamics (AIMD) simulations in order to unravel the microscopic mechanism of the processes and predict the timescales of different steps. Spectroscopic signatures of the reaction are proposed. The mechanisms of chloride substitution and hydrolysis of symmetric and asymmetric N2O4 are explored via intrinsic reaction coordinate (IRC) calculations. Spectroscopic calculations for relevant species suggest possible experimental signatures for the processes. The results of these model ion-N2O4 reactions in water throw light on the molecular-level mechanisms of the reactions of nitrogen oxides with seawater.

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Publication details

The article was accepted on 10 Dec 2018 and first published on 12 Dec 2018


Article type: Paper
DOI: 10.1039/C8FD00230D
Citation: Faraday Discuss., 2018, Accepted Manuscript
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    Ion Reactions in Atmospherically-Relevant Clusters: Mechanisms, Dynamics and Spectroscopic Signatures

    R. B. Gerber, L. McCaslin and N. V. Karimova, Faraday Discuss., 2018, Accepted Manuscript , DOI: 10.1039/C8FD00230D

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