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.
non geographic dataset
:
http://data.bgs.ac.uk/id/dataHolding/13607735
English
Geoscientific information
GEMET - INSPIRE themes, version 1.0:
BGS Thesaurus of Geosciences:
Rare gases
NGDC Deposited Data
Free:
Free:
NERC_DDC
creation: 2021-03-18
2020-01-01
-
2021-03-19
University College London
Yunguo Li
Gower Street,
London,
WC1E 6BT
email:
not available
Role: originator
University College London
Professor L Vocadlo
Gower Street,
London,
WC1E 6BT
email:
not available
Role: principal investigator
British Geological Survey
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British Geological Survey
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Data Quality
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.
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
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
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Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
licenceOGL
Metadata about metadata
c0175a72-5fda-39f0-e054-002128a47908
British Geological Survey
Environmental Science Centre,Keyworth,
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2024-04-24