Structure and dynamics of water at the mackinawite (001) surface

Terranova, Umberto and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Structure and dynamics of water at the mackinawite (001) surface. Journal of Chemical Physics 144 (9) , 094706. 10.1063/1.4942755

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Abstract

We present a molecular dynamics investigation of the properties of water at the interface with the mackinawite (001) surface. We find water in the first layer to be characterised by structural properties which are reminiscent of hydrophobic substrates, with the bulk behaviour being recovered beyond the second layer. In addition, we show that the mineral surface reduces the mobility of interfacial water compared to the bulk. Finally, we discuss the important differences introduced by simulating water under conditions of high temperature and pressure, a scenario relevant to geochemistry.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	PDF upl;oaded in accordance with publisher's policy at http://www.sherpa.ac.uk/romeo/issn/0021-9606/ [accessed 11/04/2016]
Publisher:	American Institute of Physics
ISSN:	0021-9606
Funders:	Natural Environment Research Council
Date of First Compliant Deposit:	8 April 2016
Date of Acceptance:	7 March 2016
Last Modified:	07 May 2023 05:54
URI:	https://orca.cardiff.ac.uk/id/eprint/88974

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