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).
non geographic dataset
:
http://data.bgs.ac.uk/id/dataHolding/13607045
English
Geoscientific information
GEMET - INSPIRE themes, version 1.0:
BGS Thesaurus of Geosciences:
Iron sulphides
NGDC Deposited Data
Simulation
Free:
Free:
NERC_DDC
publication: 2016-02
unknown
-
2014-12
University of Cardiff
Dr Umberto Terranova
Cardiff,
CF10 3AT
email:
not available
Role: point of contact
University of Cardiff
Professor Nora de Leeuw
Cardiff,
CF10 3AT
email:
not available
Role: point of contact
Data Quality
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.
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
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
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.
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.
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.
Metadata about metadata
41f8c907-0c75-03e6-e054-002128a47908
British Geological Survey
Environmental Science Centre,Keyworth,
NOTTINGHAM,
NG12 5GG,
United Kingdom
tel: +44 115 936 3100
email:
enquiries@bgs.ac.uk
Role: point of contact
2024-04-24