Stinson, JL;
Kathmann, SM;
Ford, IJ;
(2016)
A classical reactive potential for molecular clusters of sulphuric acid and water.
Molecular Physics
, 114
(2)
pp. 172-185.
10.1080/00268976.2015.1090027.
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Abstract
© 2015, Taylor & Francis. All rights reserved. We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has been developed in order to study the properties of molecular clusters of these species, which are thought to be relevant to atmospheric aerosol nucleation. The particle swarm optimisation method has been used to fit the parameters of the EVB model to density functional theory (DFT) calculations. Features of the parametrised model and DFT data are compared and found to be in satisfactory agreement. In particular, it is found that a single sulphuric acid molecule will donate a proton when clustered with four water molecules at 300 K and that this threshold is temperature dependent.
| Type: | Article |
|---|---|
| Title: | A classical reactive potential for molecular clusters of sulphuric acid and water |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1080/00268976.2015.1090027 |
| Publisher version: | http://dx.doi.org/10.1080/00268976.2015.1090027 |
| Language: | English |
| Additional information: | This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics in January 2016, available online: http://wwww.tandfonline.com/10.1080/00268976.2015.1090027. |
| Keywords: | Sulphuric acid, aerosols, proton transfer, molecular clusters, EVB |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1473784 |
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