Identification

Title

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

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.

Resource type

nonGeographicDataset

Resource locator

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

name: Data

function: download

Unique resource identifier

code

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

codeSpace

Dataset language

eng

Spatial reference system

code identifying the spatial reference system

Classification of spatial data and services

Topic category

geoscientificInformation

Keywords

Keyword set

keyword value

originating controlled vocabulary

title

reference date

date type

publication

effective date

2008-06-01

Keyword set

keyword value

NGDC Deposited Data

originating controlled vocabulary

title

reference date

date type

revision

effective date

2022

Keyword set

keyword value

Keyword set

keyword value

NERC_DDC

Geographic location

West bounding longitude

East bounding longitude

North bounding latitude

South bounding latitude

Temporal reference

Temporal extent

Begin position

End position

Dataset reference date

date type

creation

effective date

2020-01-20

Frequency of update

notApplicable

Quality and validity

Lineage

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).

Conformity

Conformity report

specification

title

reference date

date type

publication

effective date

2011

degree

false

explanation

See the referenced specification

Conformity report

specification

title

reference date

date type

publication

effective date

2010-12-08

degree

false

explanation

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

Data format

name of format

VASP raw outputs

version of format

Constraints related to access and use

Constraint set

Limitations on public access

Constraint set

Limitations on public access

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.

Responsible organisations

Responsible party

contact position

Department of Earth Sciences

organisation name

University College London

full postal address

Gower Street

London

WC1E 6BT

email address

not available

responsible party role

originator

Responsible party

contact position

Earth Sciences

organisation name

University College London

full postal address

Gower Street

London

WC1E 6BT

email address

not available

responsible party role

principalInvestigator

Responsible party

organisation name

British Geological Survey

email address

not available

responsible party role

distributor

Responsible party

organisation name

British Geological Survey

email address

not available

responsible party role

pointOfContact

Metadata on metadata

Metadata point of contact

organisation name

British Geological Survey

full postal address

Environmental Science Centre,Keyworth

NOTTINGHAM

NG12 5GG

United Kingdom

telephone number

+44 115 936 3100

email address

enquiries@bgs.ac.uk

responsible party role

pointOfContact

Metadata date

2025-04-06

Metadata language