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.
Simple
- Date (Creation)
- 2021-03-18
- Citation identifier
- http://data.bgs.ac.uk/id/dataHolding/13607735
- Point of contact
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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
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GEMET - INSPIRE themes, version 1.0
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BGS Thesaurus of Geosciences
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Rare gases
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NGDC Deposited Data
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- dataCentre
- Keywords
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NERC_DDC
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- Access constraints
- Other restrictions
- Other constraints
- licenceOGL
- Use constraints
- Other restrictions
- Other constraints
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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
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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]"
- Language
- English
- Topic category
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- Geoscientific information
- Begin date
- 2020-01-01
- End date
- 2021-03-19
Reference System Information
- Distribution format
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Name Version VASP raw outputs
- Distributor contact
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Organisation name Individual name Electronic mail address Role British Geological Survey
Enquiries
not available
Distributor
- OnLine resource
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Protocol Linkage Name https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item164369 Data
- OnLine resource
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Protocol Linkage Name https://dx.doi.org/10.5285/8c594384-9503-4902-b81b-9e5f643f2328 Digital Object Identifier (DOI)
- Hierarchy level
- Non geographic dataset
- Other
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non geographic dataset
Conformance result
- Title
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INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
- Date (Publication)
- 2011
- Explanation
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See the referenced specification
- Pass
- No
Conformance result
- Title
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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
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See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
- Pass
- No
- Statement
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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 XML
- Metadata language
- English
- Hierarchy level
- Non geographic dataset
- Hierarchy level name
-
non geographic dataset
- Date stamp
- 2024-12-07
- Metadata standard name
- UK GEMINI
- Metadata standard version
-
2.3
- Metadata author
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Organisation name Individual name Electronic mail address Role British Geological Survey
Point of contact
- Dataset URI