Computer modelling of mackinawite FeS in aqueous environment (NERC grant NE/J010626/1)
This dataset contains data from two publications investigating mackinawite FeS in an aqueous environment. The first includes the derivation and validation of the force field parameters necessary to model the system (http://link.springer.com/article/10.1007/s00214-015-1782-8). In the second publication, the force field is employed to predict the structural and dynamical properties of water at the interface with the (001) surface of mackinawite (http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4942755).
nonGeographicDataset
http://dx.doi.org/10.1007/s00214-015-1782-8
function: download
http://data.bgs.ac.uk/id/dataHolding/13607045
eng
NERC grant NE/J010626/1
geoscientificInformation
publication
2008-06-01
Iron sulphides
NGDC Deposited Data
Simulation
revision
2022
NERC_DDC
2014-12
publication
2016-02
notApplicable
The parameters describing the mineral/water interface were obtained by fitting interatomic potentials to different ab initio interaction energy curves. The full procedure and the details of the molecular dynamics simulations can be found in the corresponding publications.
publication
2011
false
See the referenced specification
publication
2010-12-08
false
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused.
University of Cardiff
Cardiff
CF10 3AT
pointOfContact
University of Cardiff
Cardiff
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British Geological Survey
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2024-04-18