{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,16]],"date-time":"2026-08-16T05:10:13Z","timestamp":1786857013534,"version":"build-2736575974"},"reference-count":59,"publisher":"AIP Publishing","issue":"8","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2010,2,28]]},"abstract":"<jats:p>We report molecular dynamics and reference interaction site model (RISM) theory of methanol and carbon tetrachloride mixtures. Our study encompasses the whole concentration range, by including the pure component limits. We majorly focus on an analysis of partial, total, and concentration-concentration structure factors, and examine in detail the k\u21920 limits of these functions. Simulation results confirm the tendency of methanol to self-associate with the formation of ring structures in the high dilution regime of this species, in agreement with experimental studies and with previous simulations by other authors. This behavior emerges as strongly related to the high nonideality of the mixture, a quantitative estimate of which is provided in terms of concentration fluctuation correlations, through the structure factors examined. The interaggregate correlation distance is also thereby estimated. Finally, the compressibility of the mixture is found in good agreement with experimental data. The RISM predictions are throughout assessed against simulation; the theory describes better the apolar solvent than the alcohol properties. Self-association of methanol is qualitatively reproduced, though this trend is much less marked in comparison with simulation results.<\/jats:p>","DOI":"10.1063\/1.3314296","type":"journal-article","created":{"date-parts":[[2010,2,24]],"date-time":"2010-02-24T15:25:22Z","timestamp":1267025122000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures"],"prefix":"10.1063","volume":"132","author":[{"given":"G.","family":"Muna\u00f2","sequence":"first","affiliation":[{"name":"Universit\u00e0 degli Studi di Messina 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"},{"name":"Consorzio Nazionale Interuniversitario di Struttura della Materia (CNISM) 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"D.","family":"Costa","sequence":"additional","affiliation":[{"name":"Universit\u00e0 degli Studi di Messina 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"},{"name":"Consorzio Nazionale Interuniversitario di Struttura della Materia (CNISM) 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"F.","family":"Saija","sequence":"additional","affiliation":[{"name":"CNR-Istituto per i Processi Chimico-Fisici 2 , Viale F. Stagno d\u2019Alcontres 37, 98158 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"C.","family":"Caccamo","sequence":"additional","affiliation":[{"name":"Universit\u00e0 degli Studi di Messina 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"},{"name":"Consorzio Nazionale Interuniversitario di Struttura della Materia (CNISM) 1 Dipartimento di Fisica, , Italy and , Viale F. Stagno d\u2019Alcontres 31, 98166 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2010,2,23]]},"reference":[{"key":"2023062604481519200_c1","volume-title":"The Nature of the Chemical Bond","year":"1960"},{"key":"2023062604481519200_c2","doi-asserted-by":"crossref","DOI":"10.1007\/978-94-011-3274-9","volume-title":"Hydrogen Bonded Liquids","author":"Dore","year":"1991"},{"key":"2023062604481519200_c3","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1016\/S0167-7322(02)00127-7","volume":"103\u2013104","year":"2003","journal-title":"J. Mol. Liq."},{"key":"2023062604481519200_c4","volume-title":"Introduction to Liquid State Chemistry","year":"1977"},{"key":"2023062604481519200_c5","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1080\/0026897042000274775","volume":"103","year":"2005","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c6","doi-asserted-by":"publisher","first-page":"10771","DOI":"10.1063\/1.1621612","volume":"119","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c7","doi-asserted-by":"publisher","first-page":"224501","DOI":"10.1063\/1.2803059","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c8","doi-asserted-by":"publisher","first-page":"3191","DOI":"10.1063\/1.1773386","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c9","doi-asserted-by":"publisher","first-page":"942","DOI":"10.1039\/b108724j","volume":"4","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023062604481519200_c10","doi-asserted-by":"publisher","first-page":"10152","DOI":"10.1021\/jp021440a","volume":"106","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"2023062604481519200_c11","doi-asserted-by":"publisher","first-page":"879","DOI":"10.1039\/tf9625800879","volume":"58","year":"1962","journal-title":"Trans. Faraday Soc."},{"key":"2023062604481519200_c12","doi-asserted-by":"publisher","first-page":"523","DOI":"10.1016\/j.cplett.2003.10.118","volume":"382","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"2023062604481519200_c13","doi-asserted-by":"publisher","first-page":"12972","DOI":"10.1021\/jp0478918","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c14","doi-asserted-by":"publisher","first-page":"732","DOI":"10.1021\/jp036875s","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c15","doi-asserted-by":"publisher","first-page":"16075","DOI":"10.1021\/jp052587f","volume":"109","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c16","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1016\/j.cplett.2004.05.121","volume":"393","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2023062604481519200_c17","doi-asserted-by":"publisher","first-page":"2828","DOI":"10.1063\/1.472145","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c18","doi-asserted-by":"publisher","first-page":"869","DOI":"10.1039\/tf9625800869","volume":"58","year":"1962","journal-title":"Trans. Faraday Soc."},{"key":"2023062604481519200_c19","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1021\/jp907079s","volume":"114","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c20","doi-asserted-by":"publisher","first-page":"1930","DOI":"10.1063\/1.1678513","volume":"57","year":"1972","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c21","first-page":"275","volume-title":"Studies in Statistical Mechanics","author":"Lebowitz","year":"1982"},{"key":"2023062604481519200_c22","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1002\/9780470141267.ch8","volume":"77","year":"1990","journal-title":"Adv. Chem. Phys."},{"key":"2023062604481519200_c23","doi-asserted-by":"publisher","first-page":"5228","DOI":"10.1063\/1.1681868","volume":"61","year":"1974","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c24","doi-asserted-by":"publisher","first-page":"074503","DOI":"10.1063\/1.3211948","volume":"131","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c25","doi-asserted-by":"publisher","first-page":"5257","DOI":"10.1021\/j100329a037","volume":"92","year":"1988","journal-title":"J. Phys. Chem."},{"key":"2023062604481519200_c26","doi-asserted-by":"publisher","first-page":"1221","DOI":"10.1080\/00268979200102001","volume":"76","year":"1992","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c27","doi-asserted-by":"publisher","first-page":"8582","DOI":"10.1021\/j100200a069","volume":"96","year":"1992","journal-title":"J. Phys. Chem."},{"key":"2023062604481519200_c28","doi-asserted-by":"publisher","first-page":"1276","DOI":"10.1021\/j100398a015","volume":"90","year":"1986","journal-title":"J. Phys. Chem."},{"key":"2023062604481519200_c29","doi-asserted-by":"publisher","first-page":"321","DOI":"10.1080\/08927020008024505","volume":"25","year":"2000","journal-title":"Mol. Simul."},{"key":"2023062604481519200_c30","doi-asserted-by":"publisher","first-page":"521","DOI":"10.1080\/00268978200100411","volume":"45","year":"1982","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c31","volume-title":"Theory of Simple Liquids","year":"1986","edition":"2nd ed."},{"key":"2023062604481519200_c32","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/9780470141571.ch1","volume":"98","year":"1997","journal-title":"Adv. Chem. Phys."},{"key":"2023062604481519200_c33","volume-title":"Molecular Theory of Solvation","year":"2003"},{"key":"2023062604481519200_c34","doi-asserted-by":"publisher","first-page":"1917","DOI":"10.1080\/0268970500086096","volume":"103","year":"2005","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c35","doi-asserted-by":"publisher","first-page":"3389","DOI":"10.1080\/00268970600911540","volume":"104","year":"2006","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c36","doi-asserted-by":"publisher","first-page":"1975","DOI":"10.1080\/00268970802032301","volume":"106","year":"2008","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c37","doi-asserted-by":"publisher","first-page":"1539","DOI":"10.1021\/jp8069964","volume":"113","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c38","doi-asserted-by":"publisher","first-page":"1483","DOI":"10.1246\/bcsj.71.1483","volume":"71","year":"1998","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"2023062604481519200_c39","doi-asserted-by":"publisher","first-page":"509","DOI":"10.1063\/1.443606","volume":"77","year":"1982","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c40","doi-asserted-by":"publisher","first-page":"8080","DOI":"10.1063\/1.464564","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c41","doi-asserted-by":"publisher","first-page":"9051","DOI":"10.1063\/1.1471550","volume":"116","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c42","doi-asserted-by":"publisher","first-page":"10095","DOI":"10.1063\/1.478883","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c43","doi-asserted-by":"publisher","first-page":"496","DOI":"10.1016\/S0009-2614(01)01241-6","volume":"349","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"2023062604481519200_c44","doi-asserted-by":"publisher","first-page":"5042","DOI":"10.1021\/jp013400x","volume":"106","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"2023062604481519200_c45","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1142\/S0219633602000282","volume":"1","year":"2002","journal-title":"J. Theor. Comput. Chem."},{"key":"2023062604481519200_c46","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/00018737300101259","volume":"22","year":"1973","journal-title":"Adv. Phys."},{"key":"2023062604481519200_c47","doi-asserted-by":"publisher","first-page":"3004","DOI":"10.1103\/PhysRevB.2.3004","volume":"2","year":"1970","journal-title":"Phys. Rev. B"},{"key":"2023062604481519200_c48","volume-title":"Atomic Dynamics in Liquids","year":"1976"},{"key":"2023062604481519200_c49","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0370-1573(96)00011-7","volume":"274","year":"1996","journal-title":"Phys. Rep."},{"key":"2023062604481519200_c50","doi-asserted-by":"publisher","first-page":"310","DOI":"10.1016\/S0010-4655(99)00496-8","volume":"126","year":"2000","journal-title":"Comput. Phys. Commun."},{"key":"2023062604481519200_c51","doi-asserted-by":"publisher","first-page":"5840","DOI":"10.1063\/1.474310","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c52","doi-asserted-by":"publisher","first-page":"114","DOI":"10.1006\/jcph.1998.6171","volume":"151","year":"1999","journal-title":"J. Comput. Phys."},{"key":"2023062604481519200_c53","doi-asserted-by":"publisher","first-page":"2384","DOI":"10.1063\/1.439486","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c54","volume-title":"Computer Simulation of Liquids","year":"1987"},{"key":"2023062604481519200_c55","doi-asserted-by":"publisher","first-page":"881","DOI":"10.1080\/00268977100100851","volume":"20","year":"1971","journal-title":"Mol. Phys."},{"key":"2023062604481519200_c56","doi-asserted-by":"publisher","first-page":"4934","DOI":"10.1021\/j100303a011","volume":"91","year":"1987","journal-title":"J. Phys. Chem."},{"key":"2023062604481519200_c57","volume-title":"Equilibrium Thermodynamics","year":"1983","edition":"3rd ed."},{"key":"2023062604481519200_c58","doi-asserted-by":"publisher","first-page":"124516","DOI":"10.1063\/1.3086859","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023062604481519200_c59","doi-asserted-by":"publisher","first-page":"157101","DOI":"10.1063\/1.3248018","volume":"131","year":"2009","journal-title":"J. Chem. 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\/1.3314296\/13546381\/084506_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\/1.3314296\/13546381\/084506_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T04:48:26Z","timestamp":1687754906000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/132\/8\/084506\/188803\/Simulation-and-reference-interaction-site-model"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,2,23]]},"references-count":59,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2010,2,28]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3314296","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2010,2,28]]},"published":{"date-parts":[[2010,2,23]]},"article-number":"084506"}}