{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,27]],"date-time":"2025-10-27T04:52:33Z","timestamp":1761540753584,"version":"3.41.2"},"reference-count":60,"publisher":"AIP Publishing","issue":"2","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,1,14]]},"abstract":"<jats:p>Phase diagrams for potassium and sodium chlorides are determined by molecular dynamics and free energy calculations. Two rigid-ion interaction models, namely, the Born-Mayer-Huggins (BMH) and Michielsen-Woerlee-Graaf (MWG) effective pair potentials, have been used. The critical and triple point properties are discussed and compared with available experimental and simulation data. The MWG model reproduces the experimental liquid-gas equilibria better than the BMH model, being the accordance very good in the lowest temperature region of the coexistent liquids, particularly for NaCl. However, both models underestimate the critical temperatures of KCl and NaCl. Relatively to the solid-gas equilibria, the models do not reproduce well the experimental data. As for the solid-liquid coexistences either the BMH or the MWG models appear unrealistic.<\/jats:p>","DOI":"10.1063\/1.2423030","type":"journal-article","created":{"date-parts":[[2007,1,18]],"date-time":"2007-01-18T23:19:21Z","timestamp":1169162361000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":22,"title":["Phase diagrams of alkali halides using two interaction models: A molecular dynamics and free energy study"],"prefix":"10.1063","volume":"126","author":[{"given":"Pedro C. R.","family":"Rodrigues","sequence":"first","affiliation":[{"name":"University of Lisboa Department of Chemistry and Biochemistry, Faculty of Sciences, , Campo Grande, Bloco C8, 1749-016 Lisboa, Portugal"}]},{"given":"Fernando M. S.","family":"Silva Fernandes","sequence":"additional","affiliation":[{"name":"University of Lisboa Department of Chemistry and Biochemistry, Faculty of Sciences, , Campo Grande, Bloco C8, 1749-016 Lisboa, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2007,1,12]]},"reference":[{"key":"2023080705052394000_c1","doi-asserted-by":"publisher","first-page":"813","DOI":"10.1080\/00268978700101491","volume":"61","year":"1987","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c2","doi-asserted-by":"publisher","first-page":"527","DOI":"10.1080\/00268978800100361","volume":"63","year":"1988","journal-title":"Mol. Phys."},{"volume-title":"Computer Simulation of Liquids","year":"1987","key":"2023080705052394000_c3"},{"edition":"2nd ed.","volume-title":"Understanding Molecular Simulation. From Algorithms to Applications","year":"2002","key":"2023080705052394000_c4"},{"key":"2023080705052394000_c5","doi-asserted-by":"publisher","first-page":"9840","DOI":"10.1021\/jp011950p","volume":"105","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"2023080705052394000_c6","doi-asserted-by":"publisher","first-page":"1331","DOI":"10.1080\/00268979300100881","volume":"78","year":"1993","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c7","doi-asserted-by":"publisher","first-page":"4149","DOI":"10.1063\/1.465023","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c8","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1080\/00268979500100911","volume":"85","year":"1995","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c9","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1080\/00268979500100921","volume":"85","year":"1995","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c10","doi-asserted-by":"publisher","first-page":"1452","DOI":"10.1063\/1.467770","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c11","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1016\/0378-3812(92)85080-R","volume":"76","year":"1992","journal-title":"Fluid Phase Equilib."},{"key":"2023080705052394000_c12","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1063\/1.468160","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c13","doi-asserted-by":"publisher","first-page":"399","DOI":"10.1063\/1.1329134","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c14","doi-asserted-by":"publisher","first-page":"728","DOI":"10.1063\/1.1522375","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c15","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1080\/00268970410001689621","volume":"102","year":"2004","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c16","doi-asserted-by":"publisher","first-page":"S3301","DOI":"10.1088\/0953-8984\/17\/45\/015","volume":"17","year":"2005","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080705052394000_c17","doi-asserted-by":"publisher","first-page":"194501","DOI":"10.1063\/1.1896348","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c18","doi-asserted-by":"publisher","first-page":"224117","DOI":"10.1063\/1.1924449","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c19","doi-asserted-by":"publisher","first-page":"2808","DOI":"10.1063\/1.1734110","volume":"39","year":"1963","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c20","doi-asserted-by":"publisher","first-page":"245","DOI":"10.1016\/0021-9991(76)90078-4","volume":"22","year":"1976","journal-title":"J. Comput. Phys."},{"key":"2023080705052394000_c21","doi-asserted-by":"publisher","first-page":"2635","DOI":"10.1103\/PhysRevLett.61.2635","volume":"61","year":"1988","journal-title":"Phys. Rev. Lett."},{"key":"2023080705052394000_c22","doi-asserted-by":"publisher","first-page":"1195","DOI":"10.1103\/PhysRevLett.63.1195","volume":"63","year":"1989","journal-title":"Phys. Rev. Lett."},{"key":"2023080705052394000_c23","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1016\/0021-9991(77)90121-8","volume":"23","year":"1977","journal-title":"J. Comput. Phys."},{"key":"2023080705052394000_c24","doi-asserted-by":"publisher","first-page":"1402","DOI":"10.1063\/1.434125","volume":"66","year":"1977","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c25","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0378-3812(02)00174-7","volume":"203","year":"2002","journal-title":"Fluid Phase Equilib."},{"key":"2023080705052394000_c26","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1140\/epjd\/e2006-00128-9","volume":"40","year":"2006","journal-title":"Eur. Phys. J. D"},{"first-page":"307","volume-title":"Liquid State Chemical Physics","year":"1976","key":"2023080705052394000_c27"},{"key":"2023080705052394000_c28","doi-asserted-by":"publisher","first-page":"1730","DOI":"10.1039\/f29757101730","volume":"71","year":"1975","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"2023080705052394000_c29","doi-asserted-by":"publisher","first-page":"3188","DOI":"10.1063\/1.448024","volume":"81","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c30","first-page":"156","volume":"72","year":"1987","journal-title":"J. Colloid Interface Sci."},{"edition":"2nd ed.","volume-title":"Classical Mechanics","year":"1980","key":"2023080705052394000_c31"},{"key":"2023080705052394000_c32","doi-asserted-by":"publisher","first-page":"1055","DOI":"10.1080\/00268978300102851","volume":"50","year":"1983","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c33","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1103\/PhysRevB.49.755","volume":"49","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2023080705052394000_c34","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1038\/365387a0","volume":"365","year":"1993","journal-title":"Nature (London)"},{"key":"2023080705052394000_c35","doi-asserted-by":"publisher","first-page":"8367","DOI":"10.1063\/1.466781","volume":"100","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c36","doi-asserted-by":"publisher","first-page":"11077","DOI":"10.1063\/1.467860","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c37","doi-asserted-by":"publisher","first-page":"9841","DOI":"10.1063\/1.467950","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c38","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1021\/j100833a509","volume":"64","year":"1960","journal-title":"J. Phys. Chem."},{"key":"2023080705052394000_c39","doi-asserted-by":"publisher","first-page":"1287","DOI":"10.1016\/0022-1902(62)80205-X","volume":"24","year":"1962","journal-title":"J. Inorg. Nucl. Chem."},{"volume-title":"Introduction to Liquid State Physics","year":"1975","key":"2023080705052394000_c40"},{"volume-title":"Computer Studies of Phase Transitions and Critical Phenomena","year":"1984","key":"2023080705052394000_c41"},{"volume-title":"Statistical Mechanics of Phase Transitions","year":"1992","key":"2023080705052394000_c42"},{"key":"2023080705052394000_c43","doi-asserted-by":"publisher","first-page":"602","DOI":"10.1103\/PhysRevE.52.602","volume":"52","year":"1995","journal-title":"Phys. Rev. E"},{"edition":"3rd ed.","volume-title":"Liquid and Liquid Mixtures","year":"1982","key":"2023080705052394000_c44"},{"key":"2023080705052394000_c45","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1002\/qua.560260816","volume":"18","year":"1984","journal-title":"Int. J. Quantum Chem., Quantum Chem. Symp."},{"key":"2023080705052394000_c46","doi-asserted-by":"publisher","first-page":"495","DOI":"10.1080\/00268978500102491","volume":"56","year":"1985","journal-title":"Mol. Phys."},{"key":"2023080705052394000_c47","doi-asserted-by":"publisher","first-page":"867","DOI":"10.1063\/1.450531","volume":"84","year":"1986","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c48","doi-asserted-by":"publisher","first-page":"517","DOI":"10.1021\/ie50448a022","volume":"39","year":"1947","journal-title":"Ind. Eng. Chem."},{"volume-title":"NIST Properties of Molten Salts Database","year":"1992","key":"2023080705052394000_c49"},{"volume-title":"The Chemistry and Metallurgy of Miscellaneous Materials, Thermodynamics","year":"1950","key":"2023080705052394000_c50"},{"key":"2023080705052394000_c51","first-page":"291","volume":"35","year":"1994","journal-title":"Vestn. Mosk. Univ., Ser. 2: Khim."},{"key":"2023080705052394000_c52","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1080\/00018737600101392","volume":"25","year":"1976","journal-title":"Adv. Phys."},{"key":"2023080705052394000_c53","doi-asserted-by":"publisher","first-page":"3770","DOI":"10.1103\/PhysRevB.29.3770","volume":"29","year":"1984","journal-title":"Phys. Rev. B"},{"key":"2023080705052394000_c54","doi-asserted-by":"publisher","first-page":"5235","DOI":"10.1103\/PhysRevB.35.5235","volume":"35","year":"1987","journal-title":"Phys. Rev. B"},{"key":"2023080705052394000_c55","doi-asserted-by":"publisher","first-page":"3445","DOI":"10.1088\/0953-8984\/2\/15\/002","volume":"2","year":"1990","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080705052394000_c56","doi-asserted-by":"crossref","first-page":"3543","DOI":"10.1029\/JB088iB04p03543","volume":"88","year":"1983","journal-title":"J. Geophys. Res."},{"key":"2023080705052394000_c57","doi-asserted-by":"publisher","first-page":"484","DOI":"10.1016\/0009-2614(84)80096-2","volume":"105","year":"1984","journal-title":"Chem. Phys. Lett."},{"key":"2023080705052394000_c58","doi-asserted-by":"publisher","first-page":"3609","DOI":"10.1063\/1.1670641","volume":"49","year":"1968","journal-title":"J. Chem. Phys."},{"key":"2023080705052394000_c59","doi-asserted-by":"publisher","first-page":"647","DOI":"10.1039\/tf9565200647","volume":"52","year":"1956","journal-title":"Trans. Faraday Soc."},{"key":"2023080705052394000_c60","first-page":"163","volume":"55","year":"1942","journal-title":"Z. Angew. Phys."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.2423030\/13675308\/024503_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\/1.2423030\/13675308\/024503_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T05:05:37Z","timestamp":1691384737000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/126\/2\/024503\/1030955\/Phase-diagrams-of-alkali-halides-using-two"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,1,12]]},"references-count":60,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2007,1,14]]}},"URL":"https:\/\/doi.org\/10.1063\/1.2423030","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2007,1,14]]},"published":{"date-parts":[[2007,1,12]]},"article-number":"024503"}}