Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature (NERC Grant NE/M015181/1, NE/S01134X/1)

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.
 
Citation proposal
. Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature (NERC Grant NE/M015181/1, NE/S01134X/1). https://metadata.bgs.ac.uk/geonetwork/srv/api/records/9d58337d-bc83-72c4-e054-002128a47908

Simple

Date ( Creation )
2020-01-20
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607576

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Maintenance and update frequency
notApplicable notApplicable
GEMET - INSPIRE themes
  • Geology
Keywords
  • NERC_DDC
Access constraints
otherRestrictions Other restrictions
Use constraints
otherRestrictions 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
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
Metadata language
English English
Topic category
  • Geoscientific information

Reference System Information

No information provided.
Distribution format
  • VASP raw outputs ()

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OnLine resource
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item132265  
Hierarchy level
nonGeographicDataset Non geographic dataset
Other
non geographic dataset

Conformance result

Date ( Publication )
2011
Explanation
See the referenced specification
Pass
false

Conformance result

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
false
Statement
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).

gmd:MD_Metadata

File identifier
9d58337d-bc83-72c4-e054-002128a47908   XML
Metadata language
English English
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
non geographic dataset
Date stamp
2021-04-20
Metadata standard version
2.3

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Dataset URI
http://data.bgs.ac.uk/id/dataHolding/13607576
 
 

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