9d58337d-bc83-72c4-e054-002128a47908
English
nonGeographicDataset
non geographic dataset
British Geological Survey
+44 115 936 3100
Environmental Science Centre,Keyworth
NOTTINGHAM
NOTTINGHAMSHIRE
NG12 5GG
United Kingdom
enquiries@bgs.ac.uk
pointOfContact
2024-03-27
UK GEMINI
2.3
http://data.bgs.ac.uk/id/dataHolding/13607576
Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature (NERC Grant NE/M015181/1, NE/S01134X/1)
2020-01-20
creation
http://data.bgs.ac.uk/id/dataHolding/13607576
The partitioning coefficients of water between iron and silicate melts at 20, 50, 90 and 135 gigapascals (corresponding to 2800, 3500, 3900 and 4200 kelvin) were calculated by using ab initio molecular dynamics and thermodynamic integration techniques. The Gibbs free energy of a series of iron and silicate melts with different concentrations of H2/H2O were calculated. Then the chemical potentials of H2/H2O were derived from the concentration dependent Gibbs free energies at each pressure temperature. The partitioning coefficients can be calculated by equating the chemical potential of H2/H2O in iron and silicate melts. The Weeks-Chandler-Andersen (WCA) system with established thermodynamics was used as the reference.
Yunguo Li
University College London
Department of Earth Sciences
Gower Street
London
WC1E 6BT
not available
originator
Professor L Vocadlo
University College London
Earth Sciences
Gower Street
London
WC1E 6BT
not available
principalInvestigator
Enquiries
British Geological Survey
not available
distributor
Enquiries
British Geological Survey
not available
pointOfContact
notApplicable
https://resources.bgs.ac.uk/images/geonetworkThumbs/9d58337d-bc83-72c4-e054-002128a47908.png
Geology
GEMET - INSPIRE themes, version 1.0
2008-06-01
publication
NGDC Deposited Data
BGS Thesaurus of Geosciences
2022
revision
NGDC Deposited Data
dataCentre
NERC_DDC
otherRestrictions
no limitations
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.
otherRestrictions
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.
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
English
geoscientificInformation
VASP raw outputs
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British Geological Survey
not available
distributor
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item132265
Data
download
nonGeographicDataset
non geographic dataset
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
2011
publication
See the referenced specification
false
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
2010-12-08
publication
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
false
Thermodynamic integration was done from the ab initio system to the WCA system, and six points were used for this integration. Ab initio molecular dynamics were performed by using the Vienna Ab Initio Simulation Package (VASP).