BGS Data Catalogue
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.
Default
Identification info
- Metadata Language
- English (en)
- Dataset Reference Date ()
- 2020-01-20
University College London
-Yunguo Li
(Department of Earth Sciences
)Gower Street
,London
,WC1E 6BT
,University College London
-Professor L Vocadlo
(Earth Sciences
)Gower Street
,London
,WC1E 6BT
,- Maintenance and update frequency
- notApplicable
- GEMET - INSPIRE themes
- Keywords
-
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NERC_DDC
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- Limitations on Public Access
- otherRestrictions
- 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
- otherRestrictions
- Other constraints
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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
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Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
- Topic category
-
- Geoscientific information
Spatial Reference System
Distribution Information
- Data format
-
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VASP raw outputs
()
-
- Resource Locator
- Data
- Resource Locator
- Data
- Quality Scope
- nonGeographicDataset
- Other
-
non geographic dataset
Report
- Dataset Reference Date ()
- 2011
- Explanation
-
See the referenced specification
- Degree
Report
- Dataset Reference Date ()
- 2010-12-08
- Explanation
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See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
- Degree
- Statement
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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).
Metadata
- File identifier
- 9d58337d-bc83-72c4-e054-002128a47908 XML
- Metadata Language
- English (en)
- Resource type
- nonGeographicDataset
- Hierarchy level name
-
non geographic dataset
- Metadata Date
- 2022-05-23
- Metadata standard name
- UK GEMINI
- Metadata standard version
-
2.3
British Geological Survey
Environmental Science Centre,Keyworth
,NOTTINGHAM
,NOTTINGHAMSHIRE
,NG12 5GG
,United Kingdom
