Identification

Title

Free energy calculations of noble-gas containing liquid iron and silicate melt (NERC Grant NE/S01134X/1)

Abstract

Free energy calculations of noble-gas containing liquid iron and silicate melts at 50 GPa (3500 K) and 135 GPa (4200 K). The chemical potentials of noble gases can be obtained from these calculations. The Gibbs free energy of a series of iron and silicate melts with different concentrations of He were calculated. Then the chemical potentials of He can be derived from the concentration dependent Gibbs free energies. The chemical potentials of Ne, Ar, Kr and Xe were calculated by using the alchemical free energy method, where one He was converted to Ne, Ar, Kr or Xe gradually.

Resource type

nonGeographicDataset

Resource locator

https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item164369

name: Data

function: download

https://dx.doi.org/10.5285/8c594384-9503-4902-b81b-9e5f643f2328

name: Digital Object Identifier (DOI)

function: information

Unique resource identifier

code

http://data.bgs.ac.uk/id/dataHolding/13607735

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

GEMET - INSPIRE themes

reference date

date type

publication

effective date

2008-06-01

Keyword set

keyword value

Rare gases

originating controlled vocabulary

title

BGS Thesaurus of Geosciences

reference date

date type

revision

effective date

2011

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

2020-01-01

End position

2021-03-19

Dataset reference date

date type

creation

effective date

2021-03-18

Frequency of update

notApplicable

Quality and validity

Lineage

Thermodynamic integration were used in combination with ab initio molecular dynamics to calculate the noble gas chemical potentials. Details of the method can be found in the publication associated with this dataset.

Conformity

Conformity report

specification

title

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

reference date

date type

publication

effective date

2011

degree

false

explanation

See the referenced specification

Conformity report

specification

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

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

2023-01-23

Metadata language

eng