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).

Date (Publication): 2016-02

Citation identifier: http://data.bgs.ac.uk/id/dataHolding/13607045

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University of Cardiff	Dr Umberto Terranova	not available	Point of contact
University of Cardiff	Professor Nora de Leeuw	not available	Point of contact

Maintenance and update frequency: notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

Iron sulphides
NGDC Deposited Data
Simulation

dataCentre

NGDC Deposited Data

Keywords

NERC_DDC

Access constraints: Other restrictions

Other constraints: no limitations

Other constraints: The dataset is made freely available for access, e.g. via the Internet. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner(s) of any third party data / information contained in the dataset to make the dataset freely accessible.

Use constraints: Other restrictions

Other constraints: 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.

Other constraints: The dataset is made available to external clients under BGS Digital Data Licence terms and conditions. Revert to the IPR Section ( iprdigital@bgs.ac.uk) if further advice is required with regard to permitted usage.

Language: English

Topic category

Geoscientific information

End date: 2014-12

Supplemental Information: NERC grant NE/J010626/1

Reference System Information

No information provided.

Distribution format

Name	Version

OnLine resource

Protocol	Linkage	Name
	http://dx.doi.org/10.1007/s00214-015-1782-8

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

Title: INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

Title: Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services

Date (Publication): 2010-12-08

Explanation: See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Pass: No

Statement: 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.