Identification

Data Identification:

citation:

Citation:

Title:

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

Date:

CI_Date:

Date Type:

creation

date:

2021-03-18

Identifier:

RS_Identifier:

code:

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

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.

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/c0175a72-5fda-39f0-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:

Rare gases

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:

licenceOGL

Other Constraints:

Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Other Constraints:

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

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

Extent:

Temporal Element:

TemporalExtent:

extent:

begin / end:

begin:

2020-01-01

end:

2021-03-19

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

name:

Data

function:

download

Digital Transfer Options:

onLine:

CI_OnlineResource:

linkage:

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

name:

Digital Object Identifier (DOI)

function:

information

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 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.

Metadata

File Identifier:

c0175a72-5fda-39f0-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/13607735