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.

Date (Creation): 2020-01-20

Identifier: http://data.bgs.ac.uk/id/dataHolding/13607576

Originator

University College London - Yunguo Li ( Department of Earth Sciences )

Gower Street , London , WC1E 6BT ,

Principal investigator

University College London - Professor L Vocadlo ( Earth Sciences )

Gower Street , London , WC1E 6BT ,

Distributor

British Geological Survey - Enquiries

United Kingdom

Point of contact

British Geological Survey - Enquiries

United Kingdom

Maintenance and update frequency: notApplicable notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

dataCentre

NGDC Deposited Data

Keywords

NERC_DDC

Access constraints: otherRestrictions Other restrictions

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 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: EnglishEnglish

Topic category

Geoscientific information

Reference System Information

No information provided.

Distribution format

VASP raw outputs ()

Distributor

British Geological Survey - Enquiries

United Kingdom

OnLine resource: Data ( WWW:DOWNLOAD-1.0-http--download )

Hierarchy level: nonGeographicDataset Non geographic dataset

Other: non geographic dataset

Conformance result

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

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: No

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).