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

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.

Date (Creation): 2021-03-18

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

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University College London	Yunguo Li	not available	Originator
University College London	Professor L Vocadlo	not available	Principal investigator
British Geological Survey	Enquiries	not available	Distributor
British Geological Survey	Enquiries	not available	Point of contact

Maintenance and update frequency: notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

Rare gases
NGDC Deposited Data

dataCentre

NGDC Deposited Data

Keywords

NERC_DDC

Access constraints: Other restrictions

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]"

Use constraints: 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]"

Language: English

Topic category

Geoscientific information

Begin date: 2020-01-01

End date: 2021-03-19

Reference System Information

No information provided.

Distribution format

Name	Version
VASP raw outputs

Distributor contact

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey	Enquiries	not available	Distributor

OnLine resource

Protocol	Linkage	Name
	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item164369	Data

OnLine resource

Protocol	Linkage	Name
	https://dx.doi.org/10.5285/8c594384-9503-4902-b81b-9e5f643f2328	Digital Object Identifier (DOI)

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

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

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

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 (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 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.