c0175a72-5fda-39f0-e054-002128a47908 English nonGeographicDataset non geographic dataset British Geological Survey +44 115 936 3100 Environmental Science Centre,Keyworth NOTTINGHAM NOTTINGHAMSHIRE NG12 5GG United Kingdom enquiries@bgs.ac.uk pointOfContact 2026-03-12 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13607735 Free energy calculations of noble-gas containing liquid iron and silicate melt (NERC Grant NE/S01134X/1) 2021-03-18 creation http://data.bgs.ac.uk/id/dataHolding/13607735 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. Yunguo Li University College London Department of Earth Sciences Gower Street London WC1E 6BT not available originator Professor L Vocadlo University College London Earth Sciences Gower Street London WC1E 6BT not available principalInvestigator Enquiries British Geological Survey United Kingdom not available distributor Enquiries British Geological Survey United Kingdom not available pointOfContact notApplicable https://resources.bgs.ac.uk/images/geonetworkThumbs/c0175a72-5fda-39f0-e054-002128a47908.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Rare gases BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data Citable Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" otherRestrictions 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. Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" English geoscientificInformation 2020-01-01 2021-03-19 VASP raw outputs witheld Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item164369 WWW:DOWNLOAD-1.0-http--download Data download https://dx.doi.org/10.5285/8c594384-9503-4902-b81b-9e5f643f2328 WWW:LINK-1.0-http--related Citation Information - Digital Object Identifier (DOI) information nonGeographicDataset non geographic dataset INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology 2011 publication See the referenced specification false 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 2010-12-08 publication See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF false 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.