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A force field for mackinawite surface simulations in an aqueous environment

Terranova, Umberto and de Leeuw, Nora 2016. A force field for mackinawite surface simulations in an aqueous environment. Theoretical Chemistry Accounts 135 (3) , 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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Springer
ISSN: 1432-881X
Funders: Natural Environment Research Council
Date of First Compliant Deposit: 18 April 2016
Date of Acceptance: 30 November 2015
Last Modified: 24 May 2019 19:52
URI: http://orca-mwe.cf.ac.uk/id/eprint/89342

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