Terranova, U;
de Leeuw, NH;
(2016)
A force field for mackinawite surface simulations in an aqueous environment.
Theoretical Chemistry Accounts
, 135
(46)
10.1007/s00214-015-1782-8.
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Abstract
We introduce a force field for the description of the mackinawite/water interface, which we derive by refining, and consistently merging with the SPC/Fw model of water, a set of existing interatomic potentials for the mineral. The thermal behaviour predicted for bulk mackinawite is in good agreement with experiment. The adsorption of water on the low-index surfaces of mackinawite reproduces results from density functional theory calculations at different water coverages, while the behaviour of water intercalated into the mineral is also remarkably similar to that from ab initio results. The force field is therefore suitable to model bulk mackinawite and its surfaces in an aqueous environment.
| Type: | Article |
|---|---|
| Title: | A force field for mackinawite surface simulations in an aqueous environment |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1007/s00214-015-1782-8 |
| Publisher version: | http://dx.doi.org/10.1007/s00214-015-1782-8 |
| Language: | English |
| Additional information: | © The Author(s) 2016. Open Access. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
| Keywords: | Mackinawite/water interface Force field Molecular dynamics |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1476822 |
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