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.
nonGeographicDataset
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
http://data.bgs.ac.uk/id/dataHolding/13607735
eng
geoscientificInformation
publication
2008-06-01
Rare gases
revision
2011
NERC_DDC
2020-01-01
2021-03-19
creation
2021-03-18
notApplicable
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.
publication
2011
false
See the referenced specification
publication
2010-12-08
false
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
VASP raw outputs
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Department of Earth Sciences
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originator
Earth Sciences
University College London
Gower Street
London
WC1E 6BT
principalInvestigator
British Geological Survey
distributor
British Geological Survey
pointOfContact
British Geological Survey
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pointOfContact
2023-01-23