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.
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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
Originator
Principal investigator
Distributor
Point of contact
- Maintenance and update frequency
- notApplicable notApplicable
- GEMET - INSPIRE themes
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- Geology
- Keywords
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- 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 ()
Distributor
- 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
- 2021-01-19
- Metadata standard name
- UK GEMINI
- Metadata standard version
- 2.3
Point of contact
British Geological Survey
Environmental Science Centre,Keyworth
NOTTINGHAM
NOTTINGHAMSHIRE
NG12 5GG
United Kingdom
- Dataset URI
- http://data.bgs.ac.uk/id/dataHolding/13607576