{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T12:07:05Z","timestamp":1767960425472,"version":"3.49.0"},"reference-count":44,"publisher":"AIP Publishing","issue":"22","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,6,8]]},"abstract":"<jats:p>The shear viscosity of molten NaCl and KCl was calculated through equilibrium (EMD) and nonequilibrium molecular-dynamics (NEMD) simulations in the canonical (N,V,T) ensemble. Two rigid-ion potentials were investigated, namely, the Born\u2013Mayer\u2013Huggins\u2013Tosi\u2013Fumi potential and the Michielsen\u2013Woerlee\u2013Graaf\u2013Ketelaar potential with the parameters proposed by Ladd. The NEMD simulations were performed using the SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A\u200830, 1528 (1984)] with a Gaussian isokinetic thermostat and the results are compared with those obtained from Green\u2013Kubo EMD (N,V,T) simulations and experimental shear viscosity data. The NEMD zero strain rate shear viscosity, \u03b7(0), was obtained by fitting a simplified Carreau-type equation and by application of mode-coupling theory, i.e., a \u03b7-\u03b31\u22152 linear relationship. The values obtained from the first method are found to be significantly lower than those predicted by the second. The agreement between the EMD and NEMD results with experimental data is satisfactory for the two potentials investigated. The ion-ion radial distribution functions obtained with the two rigid-ion potentials for both molten salts are discussed in terms of the differences between the two models.<\/jats:p>","DOI":"10.1063\/1.1924706","type":"journal-article","created":{"date-parts":[[2005,6,8]],"date-time":"2005-06-08T23:11:23Z","timestamp":1118272283000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":56,"title":["Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations"],"prefix":"10.1063","volume":"122","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":[[2005,6,10]]},"reference":[{"key":"2023073123133062400_c1","doi-asserted-by":"publisher","first-page":"3658","DOI":"10.1021\/jp036234x","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2023073123133062400_c2","doi-asserted-by":"publisher","first-page":"8676","DOI":"10.1063\/1.1691735","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF01340511","volume":"75","year":"1932","journal-title":"Z. Phys."},{"key":"2023073123133062400_c4","doi-asserted-by":"publisher","first-page":"643","DOI":"10.1063\/1.1749344","volume":"1","year":"1933","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c5","doi-asserted-by":"publisher","first-page":"270","DOI":"10.1063\/1.1749283","volume":"1","year":"1933","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c6","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1063\/1.1749993","volume":"5","year":"1937","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_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":"2023073123133062400_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":"2023073123133062400_c9","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1039\/tf9716700012","volume":"67","year":"1971","journal-title":"Trans. Faraday Soc."},{"key":"2023073123133062400_c10","doi-asserted-by":"crossref","first-page":"1537","DOI":"10.1080\/00268977400102791","volume":"28","year":"1974","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c11","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1039\/f29757100041","volume":"71","year":"1975","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"2023073123133062400_c12","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1039\/f29757100301","volume":"71","year":"1975","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"2023073123133062400_c13","doi-asserted-by":"publisher","first-page":"426","DOI":"10.1103\/PhysRevA.13.426","volume":"13","year":"1976","journal-title":"Phys. Rev. A"},{"key":"2023073123133062400_c14","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":"2023073123133062400_c15","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1063\/1.468160","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c16","doi-asserted-by":"publisher","first-page":"2783","DOI":"10.1063\/1.1535213","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c17","doi-asserted-by":"crossref","first-page":"L8","DOI":"10.1088\/0022-3719\/8\/1\/002","volume":"8","year":"1975","journal-title":"J. Phys. C"},{"key":"2023073123133062400_c18","doi-asserted-by":"publisher","first-page":"L5","DOI":"10.1088\/0022-3719\/9\/1\/002","volume":"9","year":"1976","journal-title":"J. Phys. C"},{"key":"2023073123133062400_c19","doi-asserted-by":"publisher","first-page":"1581","DOI":"10.1103\/PhysRevA.13.1581","volume":"13","year":"1976","journal-title":"Phys. Rev. A"},{"key":"2023073123133062400_c20","doi-asserted-by":"publisher","first-page":"1019","DOI":"10.1088\/0953-8984\/5\/8\/005","volume":"5","year":"1993","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023073123133062400_c21","doi-asserted-by":"publisher","first-page":"3681","DOI":"10.1063\/1.473462","volume":"106","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c22","doi-asserted-by":"publisher","first-page":"826","DOI":"10.1103\/PhysRevB.8.826","volume":"8","year":"1973","journal-title":"Phys. Rev. B"},{"key":"2023073123133062400_c23","doi-asserted-by":"publisher","first-page":"1730","DOI":"10.1039\/f29757101730","volume":"71","year":"1975","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"2023073123133062400_c24","doi-asserted-by":"publisher","first-page":"1954","DOI":"10.1063\/1.1681300","volume":"60","year":"1974","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c25","doi-asserted-by":"crossref","first-page":"1405","DOI":"10.1039\/f29747001405","volume":"70","year":"1974","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"2023073123133062400_c26","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1080\/00018737600101392","volume":"25","year":"1976","journal-title":"Adv. Phys."},{"key":"2023073123133062400_c27","doi-asserted-by":"publisher","first-page":"1528","DOI":"10.1103\/PhysRevA.30.1528","volume":"30","year":"1984","journal-title":"Phys. Rev. A"},{"key":"2023073123133062400_c28","volume-title":"Statistical Mechanics of Nonequilibrium Liquids","year":"1990"},{"key":"2023073123133062400_c29","doi-asserted-by":"publisher","first-page":"1921","DOI":"10.1088\/0022-3719\/5\/15\/006","volume":"5","year":"1970","journal-title":"J. Phys. C"},{"key":"2023073123133062400_c30","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1080\/002689797170608","volume":"92","year":"1997","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c31","unstructured":"P. J.\u2008Carreau, Ph.D. thesis, University of Wisconsin, 1968."},{"key":"2023073123133062400_c32","volume-title":"Dynamics of Polymeric Liquids, Fluid Mechanics","year":"1977"},{"key":"2023073123133062400_c33","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":"2023073123133062400_c34","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1080\/00268978300102851","volume":"50","year":"1983","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c35","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1103\/PhysRevB.49.755","volume":"49","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2023073123133062400_c36","doi-asserted-by":"publisher","first-page":"11190","DOI":"10.1063\/1.472918","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023073123133062400_c37","volume-title":"Computer Simulations of Liquids","year":"1997"},{"key":"2023073123133062400_c38","volume-title":"NIST Properties of Molten Salts Database","year":"1992"},{"key":"2023073123133062400_c39","doi-asserted-by":"publisher","first-page":"2735","DOI":"10.1080\/00268970210137275","volume":"100","year":"2002","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c40","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1080\/002689798167115","volume":"95","year":"1998","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c41","doi-asserted-by":"publisher","first-page":"703","DOI":"10.1023\/A:1006693519615","volume":"21","year":"2000","journal-title":"Int. J. Thermophys."},{"key":"2023073123133062400_c42","doi-asserted-by":"publisher","first-page":"2048","DOI":"10.1103\/PhysRevA.8.2048","volume":"8","year":"1973","journal-title":"Phys. Rev. A"},{"key":"2023073123133062400_c43","first-page":"1655","volume":"88","year":"1996","journal-title":"Mol. Phys."},{"key":"2023073123133062400_c44","doi-asserted-by":"publisher","first-page":"058302","DOI":"10.1103\/PhysRevLett.88.058302","volume":"88","year":"2002","journal-title":"Phys. Rev. Lett."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.1924706\/15367662\/224501_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\/1.1924706\/15367662\/224501_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,31]],"date-time":"2023-07-31T23:14:20Z","timestamp":1690845260000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/122\/22\/224501\/910516\/Shear-viscosity-of-molten-alkali-halides-from"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2005,6,8]]},"references-count":44,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2005,6,8]]}},"URL":"https:\/\/doi.org\/10.1063\/1.1924706","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2005,6,8]]},"published":{"date-parts":[[2005,6,8]]},"article-number":"224501"}}