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.
 
Citation proposal
. Free energy calculations of noble-gas containing liquid iron and silicate melt (NERC Grant NE/S01134X/1). https://metadata.bgs.ac.uk/geonetwork/srv/api/records/c0175a72-5fda-39f0-e054-002128a47908

Simple

Date ( Creation )
2021-03-18
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607735

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  Principal investigator

  Distributor

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Maintenance and update frequency
notApplicable notApplicable
GEMET - INSPIRE themes
  • Geology
BGS Thesaurus of Geosciences
  • Rare gases
Keywords
  • NERC_DDC
Access constraints
otherRestrictions Other restrictions
Use constraints
otherRestrictions 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]"
Metadata language
English English
Topic category
  • Geoscientific information

Reference System Information

No information provided.
Distribution format
  • VASP raw outputs ()

  Distributor

OnLine resource
Data  
OnLine resource
Digital Object Identifier (DOI)  
Hierarchy level
nonGeographicDataset Non geographic dataset
Other
non geographic dataset

Conformance result

Date ( Publication )
2011
Explanation
See the referenced specification
Pass
false

Conformance result

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
false
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.

gmd:MD_Metadata

File identifier
c0175a72-5fda-39f0-e054-002128a47908   XML
Metadata language
English English
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
non geographic dataset
Date stamp
2021-12-03
Metadata standard version
2.3

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

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