Identification

Data Identification:

citation:

Citation:

Title:

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

Date:

CI_Date:

Date Type:

creation

date:

2020-01-20

Identifier:

RS_Identifier:

code:

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

Abstract:

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.

Point of Contact:

Responsible Party:

Individual Name:

Yunguo Li

Organisation Name:

University College London

Position Name:

Department of Earth Sciences

Contact Info:

CI_Contact:

Address:

Delivery Point:

Gower Street

city:

London

Postal Code:

WC1E 6BT

e-mail:

not available

role:

originator

Responsible Party:

Individual Name:

Professor L Vocadlo

Organisation Name:

University College London

Position Name:

Earth Sciences

Contact Info:

CI_Contact:

Address:

Delivery Point:

Gower Street

city:

London

Postal Code:

WC1E 6BT

e-mail:

not available

role:

principalInvestigator

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

distributor

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

pointOfContact

Resource Maintenance:

MD_MaintenanceInformation:

maint. / update frequency:

notApplicable

Graphic overview:

Browse Graphic:

File Name:

https://resources.bgs.ac.uk/images/geonetworkThumbs/9d58337d-bc83-72c4-e054-002128a47908.png

Descriptive Keywords:

Keywords:

keyword:

http://www.eionet.europa.eu/gemet/concept?cp=13&langcode=en&ns=5

keyword:

Geology

Thesaurus Name:

Citation:

Title:

GEMET - INSPIRE themes, version 1.0

Date:

CI_Date:

date:

2008-06-01

Date Type:

publication

Keywords:

keyword:

NGDC Deposited Data

Thesaurus Name:

Citation:

Title:

BGS Thesaurus of Geosciences

Date:

CI_Date:

date:

2022

Date Type:

revision

Keywords:

keyword:

https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html

keyword:

NGDC Deposited Data

Type:

dataCentre

Keywords:

keyword:

NERC_DDC

Resource Constraints:

MD_LegalConstraints:

Access Constraints:

otherRestrictions

Other Constraints:

no limitations

Other Constraints:

http://inspire.ec.europa.eu/metadata-codelist/LimitationsOnPublicAccess/noLimitations

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.

MD_LegalConstraints:

Use Constraints:

otherRestrictions

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]"

language:

eng

topicCategory:

geoscientificInformation

Distribution

Distribution:

Distribution Format:

Format:

Format Name:

VASP raw outputs

Distributor:

Distributor Contact:

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

distributor

Transfer Options:

Digital Transfer Options:

onLine:

CI_OnlineResource:

linkage:

https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item132265

name:

Data

function:

download

Data Quality

Data Quality:

Scope:

DQ_Scope:

level:

nonGeographicDataset

Level Description:

MD_ScopeDescription:

other:

non geographic dataset

Report:

Domain Consistency:

Result:

Conformance Result:

specification:

Citation:

Title:

INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

Date:

CI_Date:

Date Type:

publication

date:

2011

explanation:

See the referenced specification

pass:

Domain Consistency:

Result:

Conformance Result:

specification:

Citation:

Title:

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

Date:

CI_Date:

Date Type:

publication

date:

2010-12-08

explanation:

See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

pass:

Lineage:

LI_Lineage:

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).

Metadata

File Identifier:

9d58337d-bc83-72c4-e054-002128a47908

language:

eng

Resource type:

nonGeographicDataset

Hierarchy Level Name:

non geographic dataset

Metadata Contact:

Responsible Party:

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

phone:

CI_Telephone:

voice:

+44 115 936 3100

Address:

Delivery Point:

Environmental Science Centre,Keyworth

city:

NOTTINGHAM

administrative Area:

NOTTINGHAMSHIRE

Postal Code:

NG12 5GG

country:

United Kingdom

e-mail:

enquiries@bgs.ac.uk

role:

pointOfContact

Date Stamp:

2024-04-24

Metadata Standard Name:

http://vocab.nerc.ac.uk/collection/M25/current/GEMINI/

Metadata Standard Name:

UK GEMINI

Metadata Standard Version:

2.3

Dataset URI:

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