{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T01:42:55Z","timestamp":1777945375206,"version":"3.51.4"},"reference-count":30,"publisher":"AIP Publishing","issue":"20","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,5,28]]},"abstract":"<jats:p>The thermal conductivity of molten NaCl and KCl was calculated through the Evans-Gillan nonequilibrium molecular dynamics (NEMD) algorithm and Green-Kubo equilibrium molecular dynamics (EMD) simulations. The EMD simulations were performed for a \u201cbinary\u201d ionic mixture and the NEMD simulations assumed a pure system for reasons discussed in this work. The cross thermoelectric coefficient obtained from Green-Kubo EMD simulations is discussed in terms of the homogeneous thermoelectric power or Seebeck coefficient of these materials. The thermal conductivity obtained from NEMD simulations is found to be in very good agreement with that obtained through Green-Kubo EMD simulations for a binary ionic mixture. This result points to a possible cancellation between the neglected \u201cpartial enthalpy\u201d contribution to the heat flux associated with the interdiffusion of one species through the other and that part of the thermal conductivity related to the coupled fluxes of charge and heat in \u201cbinary\u201d ionic mixtures.<\/jats:p>","DOI":"10.1063\/1.2734965","type":"journal-article","created":{"date-parts":[[2007,6,1]],"date-time":"2007-06-01T14:51:39Z","timestamp":1180709499000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":80,"title":["Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides"],"prefix":"10.1063","volume":"126","author":[{"given":"N.","family":"Galamba","sequence":"first","affiliation":[{"name":"Faculdade de Ci\u00eancias da Universidade de Lisboa Departamento de Qu\u00edmica e Bioqu\u00edmica e Centro de Ci\u00eancias Moleculares e Materiais, , 1749-016 Lisboa, Portugal"}]},{"given":"C. A.","family":"Nieto de Castro","sequence":"additional","affiliation":[{"name":"Faculdade de Ci\u00eancias da Universidade de Lisboa Departamento de Qu\u00edmica e Bioqu\u00edmica e Centro de Ci\u00eancias Moleculares e Materiais, , 1749-016 Lisboa, Portugal"}]},{"given":"James F.","family":"Ely","sequence":"additional","affiliation":[{"name":"Colorado School of Mines Chemical Engineering Department, , Golden, Colorado 80401-1887"}]}],"member":"317","published-online":{"date-parts":[[2007,5,31]]},"reference":[{"key":"2023063020253022900_c1","doi-asserted-by":"publisher","first-page":"1879","DOI":"10.1021\/jp9512321","volume":"100","year":"1996","journal-title":"J. Phys. Chem."},{"key":"2023063020253022900_c2","volume-title":"Non-equilibrium Thermodynamics","year":"1984"},{"key":"2023063020253022900_c3","doi-asserted-by":"publisher","first-page":"8676","DOI":"10.1063\/1.1691735","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023063020253022900_c4","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/BF01340511","volume":"75","year":"1932","journal-title":"Z. Phys."},{"key":"2023063020253022900_c5","doi-asserted-by":"publisher","first-page":"643","DOI":"10.1063\/1.1749344","volume":"1","year":"1933","journal-title":"J. Chem. Phys."},{"key":"2023063020253022900_c6","doi-asserted-by":"publisher","first-page":"270","DOI":"10.1063\/1.1749283","volume":"1","year":"1933","journal-title":"J. Chem. Phys."},{"key":"2023063020253022900_c7","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1016\/0022-3697(64)90160-X","volume":"25","year":"1964","journal-title":"J. Phys. Chem. Solids"},{"key":"2023063020253022900_c8","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/0022-3697(64)90159-3","volume":"25","year":"1964","journal-title":"J. Phys. Chem. Solids"},{"key":"2023063020253022900_c9","doi-asserted-by":"publisher","first-page":"457","DOI":"10.1016\/0375-9601(82)90748-4","volume":"91A","year":"1982","journal-title":"Phys. Lett."},{"key":"2023063020253022900_c10","doi-asserted-by":"publisher","first-page":"869","DOI":"10.1088\/0022-3719\/16\/5\/013","volume":"16","year":"1983","journal-title":"J. Phys. C"},{"key":"2023063020253022900_c11","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1080\/00018737600101392","volume":"25","year":"1976","journal-title":"Adv. Phys."},{"key":"2023063020253022900_c12","volume-title":"Computer Simulations of Liquids","year":"1997"},{"key":"2023063020253022900_c13","year":"1992"},{"key":"2023063020253022900_c14","volume-title":"Transport Phenomena in Fluids","year":"1969"},{"key":"2023063020253022900_c15","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1103\/PhysRev.37.4","volume":"37","year":"1931","journal-title":"Phys. Rev."},{"key":"2023063020253022900_c16","doi-asserted-by":"publisher","first-page":"1375","DOI":"10.1103\/PhysRevLett.48.1375","volume":"48","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"2023063020253022900_c17","doi-asserted-by":"publisher","first-page":"7033","DOI":"10.1088\/0953-8984\/2\/33\/014","volume":"2","year":"1990","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023063020253022900_c18","volume-title":"Diffusion and Heat Flow in Liquids","year":"1961"},{"key":"2023063020253022900_c19","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1146\/annurev.pc.16.100165.000435","volume":"16","year":"1965","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2023063020253022900_c20","volume-title":"Statistical Mechanics","year":"1976"},{"key":"2023063020253022900_c21","doi-asserted-by":"publisher","first-page":"7126","DOI":"10.1063\/1.452362","volume":"86","year":"1987","journal-title":"J. Chem. Phys."},{"key":"2023063020253022900_c22","volume-title":"Statistical Mechanics of Nonequilibrium Liquids","year":"1990"},{"key":"2023063020253022900_c23","doi-asserted-by":"publisher","first-page":"2133","DOI":"10.1103\/PhysRevA.34.2133","volume":"34","year":"1986","journal-title":"Phys. Rev. A"},{"key":"2023063020253022900_c24","doi-asserted-by":"publisher","first-page":"948","DOI":"10.1103\/PhysRevA.36.948","volume":"36","year":"1987","journal-title":"Phys. Rev. A"},{"key":"2023063020253022900_c25","doi-asserted-by":"publisher","first-page":"661","DOI":"10.1063\/1.1733719","volume":"38","year":"1963","journal-title":"J. Chem. Phys."},{"key":"2023063020253022900_c26","doi-asserted-by":"publisher","first-page":"555","DOI":"10.1007\/BF00501941","volume":"13","year":"1992","journal-title":"Int. J. Thermophys."},{"key":"2023063020253022900_c27","doi-asserted-by":"publisher","first-page":"753","DOI":"10.1007\/BF00503904","volume":"13","year":"1992","journal-title":"Int. J. Thermophys."},{"key":"2023063020253022900_c28","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1007\/BF00503905","volume":"13","year":"1992","journal-title":"Int. J. Thermophys."},{"key":"2023063020253022900_c29","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1080\/00319107108083807","volume":"2","year":"1971","journal-title":"Phys. Chem. Liq."},{"key":"2023063020253022900_c30","doi-asserted-by":"publisher","first-page":"1019","DOI":"10.1016\/0013-4686(87)90027-2","volume":"32","year":"1987","journal-title":"Electrochim. Acta"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.2734965\/13119007\/204511_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.2734965\/13119007\/204511_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,30]],"date-time":"2023-06-30T20:25:43Z","timestamp":1688156743000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/126\/20\/204511\/295700\/Equilibrium-and-nonequilibrium-molecular-dynamics"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,5,28]]},"references-count":30,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2007,5,28]]}},"URL":"https:\/\/doi.org\/10.1063\/1.2734965","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2007,5,28]]},"published":{"date-parts":[[2007,5,28]]},"article-number":"204511"}}