{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T17:55:29Z","timestamp":1787162129655,"version":"build-2736575974"},"reference-count":118,"publisher":"AIP Publishing","issue":"13","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,10,7]]},"abstract":"<jats:p>Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood\u2013Buff (KB) theory offers an elegant and powerful framework for bridging this gap by relating integrals over pair correlation functions to measurable thermodynamic quantities. In multicomponent systems, KB integrals connect directly to derivatives of thermodynamic potentials, including chemical potentials derivatives, partial molar volumes, and isothermal compressibility. While several computational methods exist to estimate KB integrals from molecular simulations, their application often demands careful treatment of finite-size effects and explicit extrapolation to the thermodynamic limit. Recently, alternative strategies based on the analysis of partial structure factors in reciprocal space have been proposed. Unlike real-space approaches, reciprocal-space methods avoid the additional truncation artifacts associated with direct integration or fluctuations in subensemble. They evaluate density fluctuations across the entire simulation box, fully accounting for periodic boundary conditions rather than relying on subdomains. As a result, these methods offer a compelling alternative, providing enhanced numerical stability for estimating KB integrals in complex mixtures. In this work, we extend, compare and validate these methods using binary and quaternary Lennard-Jones mixtures, as well as realistic molecular systems such as hexane\u2013ethanol, water\u2013urea, and aqueous NaCl mixtures. Our results provide practical guidelines for computing KB integrals and associated thermodynamic properties from canonical ensemble simulations, including recommendations on reciprocal-space extrapolation, uncertainty estimation, and linear algebra formulations of thermodynamic derivatives.<\/jats:p>","DOI":"10.1063\/5.0284303","type":"journal-article","created":{"date-parts":[[2025,10,1]],"date-time":"2025-10-01T11:34:03Z","timestamp":1759318443000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Robust Kirkwood\u2013Buff inversion in complex mixtures via reciprocal-space methods"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8795-7205","authenticated-orcid":false,"given":"R.","family":"Busselez","sequence":"first","affiliation":[{"name":"Institut des Mol\u00e9cules et Mat\u00e9riaux du Mans, UMR CNRS 6283, Le Mans Universit\u00e9 , 72085 Le Mans,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,10,1]]},"reference":[{"key":"2025100107340002000_c1","doi-asserted-by":"publisher","first-page":"1256","DOI":"10.1063\/1.453308","volume":"87","year":"1987","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c2","doi-asserted-by":"publisher","first-page":"7126","DOI":"10.1063\/1.452362","volume":"86","year":"1987","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c3","doi-asserted-by":"publisher","first-page":"325","DOI":"10.1016\/0009-2614(86)80133-6","volume":"132","year":"1986","journal-title":"Chem. Phys. Lett."},{"key":"2025100107340002000_c4","doi-asserted-by":"publisher","first-page":"023002","DOI":"10.1088\/2043-6262\/5\/2\/023002","volume":"5","year":"2014","journal-title":"Adv. Nat. Sci.: Nanosci. Nanotechnol."},{"key":"2025100107340002000_c5","doi-asserted-by":"publisher","first-page":"10911","DOI":"10.1021\/jp204347p","volume":"115","year":"2011","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c6","doi-asserted-by":"publisher","first-page":"774","DOI":"10.1063\/1.1748352","volume":"19","year":"1951","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c7","volume-title":"Molecular Theory of Solutions","year":"2006"},{"key":"2025100107340002000_c8","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1039\/cs9942300031","volume":"23","year":"1994","journal-title":"Chem. Soc. Rev."},{"key":"2025100107340002000_c9","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1016\/0378-3812(80)80016-1","volume":"4","year":"1980","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c10","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1351\/pac199062010025","volume":"62","year":"1990","journal-title":"Pure Appl. Chem."},{"key":"2025100107340002000_c11","doi-asserted-by":"publisher","first-page":"234501","DOI":"10.1063\/1.2938859","volume":"128","year":"2008","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c12","doi-asserted-by":"publisher","first-page":"1491","DOI":"10.1021\/jp011462h","volume":"106","year":"2002","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c13","doi-asserted-by":"publisher","first-page":"2382","DOI":"10.1021\/jp076185e","volume":"112","year":"2008","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c14","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1016\/j.molliq.2004.02.037","volume":"113","year":"2004","journal-title":"J.\u00a0Mol. Liq."},{"key":"2025100107340002000_c15","doi-asserted-by":"publisher","first-page":"024503","DOI":"10.1063\/1.1953535","volume":"123","year":"2005","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c16","doi-asserted-by":"publisher","first-page":"124515","DOI":"10.1063\/1.2178787","volume":"124","year":"2006","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c17","doi-asserted-by":"publisher","first-page":"2496","DOI":"10.1021\/jp983387p","volume":"103","year":"1999","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c18","doi-asserted-by":"publisher","first-page":"5092","DOI":"10.1021\/acs.jpcb.4c01563","volume":"128","year":"2024","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c19","doi-asserted-by":"publisher","first-page":"4852","DOI":"10.1021\/acs.macromol.2c00642","volume":"55","year":"2022","journal-title":"Macromolecules"},{"key":"2025100107340002000_c20","doi-asserted-by":"publisher","first-page":"270","DOI":"10.1016\/j.fluid.2018.12.015","volume":"485","year":"2019","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c21","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1016\/j.fluid.2017.11.003","volume":"470","year":"2018","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c22","doi-asserted-by":"publisher","first-page":"10757","DOI":"10.1021\/acs.jpcb.9b06735","volume":"123","year":"2019","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c23","doi-asserted-by":"publisher","first-page":"3536","DOI":"10.1021\/ct300253n","volume":"8","year":"2012","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025100107340002000_c24","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1016\/j.molliq.2010.05.006","volume":"159","year":"2011","journal-title":"J.\u00a0Mol. Liq."},{"key":"2025100107340002000_c25","doi-asserted-by":"publisher","first-page":"124503","DOI":"10.1063\/5.0084520","volume":"156","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c26","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1021\/acs.jpcb.8b10425","volume":"123","year":"2019","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c27","doi-asserted-by":"publisher","first-page":"840","DOI":"10.1021\/acs.jcim.0c01367","volume":"61","year":"2021","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"2025100107340002000_c28","doi-asserted-by":"publisher","first-page":"599","DOI":"10.1080\/08927022.2017.1416114","volume":"44","year":"2018","journal-title":"Mol. Simul."},{"key":"2025100107340002000_c29","doi-asserted-by":"publisher","first-page":"3301","DOI":"10.1080\/00268976.2018.1482429","volume":"116","year":"2018","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c30","doi-asserted-by":"publisher","first-page":"9821","DOI":"10.1063\/1.478035","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c31","doi-asserted-by":"publisher","first-page":"130901","DOI":"10.1063\/5.0106162","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c32","doi-asserted-by":"publisher","first-page":"9016","DOI":"10.1039\/C7CP00874K","volume":"19","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025100107340002000_c33","doi-asserted-by":"publisher","first-page":"035011","DOI":"10.1088\/0143-0807\/35\/3\/035011","volume":"35","year":"2014","journal-title":"Eur. J. Phys."},{"key":"2025100107340002000_c34","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1021\/jz301992u","volume":"4","year":"2013","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2025100107340002000_c35","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1021\/ct301017q","volume":"9","year":"2013","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025100107340002000_c36","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/j.fluid.2018.12.027","volume":"486","year":"2019","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c37","doi-asserted-by":"publisher","first-page":"044502","DOI":"10.1063\/5.0076744","volume":"156","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c38","doi-asserted-by":"publisher","first-page":"141103","DOI":"10.1063\/1.4964779","volume":"145","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c39","doi-asserted-by":"publisher","first-page":"222","DOI":"10.3390\/e20040222","volume":"20","year":"2018","journal-title":"Entropy"},{"key":"2025100107340002000_c40","doi-asserted-by":"publisher","first-page":"051203","DOI":"10.1103\/physreve.80.051203","volume":"80","year":"2009","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c41","doi-asserted-by":"publisher","first-page":"12156","DOI":"10.1021\/acs.iecr.5b02849","volume":"54","year":"2015","journal-title":"Ind. Eng. Chem. Res."},{"key":"2025100107340002000_c42","doi-asserted-by":"publisher","first-page":"121101","DOI":"10.1063\/5.0107059","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c43","doi-asserted-by":"publisher","first-page":"054102","DOI":"10.1063\/1.5011696","volume":"148","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c44","doi-asserted-by":"publisher","first-page":"161101","DOI":"10.1063\/5.0146711","volume":"158","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c45","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1080\/00268977100100031","volume":"20","year":"1971","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c46","first-page":"i","volume-title":"Theory of Simple Liquids","author":"Hansen","year":"2013"},{"key":"2025100107340002000_c47","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1007\/bf00650532","volume":"4","year":"1975","journal-title":"J.\u00a0Solution Chem."},{"key":"2025100107340002000_c48","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/0378-3812(94)02637-G","volume":"104","year":"1995","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c49","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/0378-3812(94)80044-8","volume":"92","year":"1994","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c50","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1080\/00986449108910851","volume":"102","year":"1991","journal-title":"Chem. Eng. Commun."},{"key":"2025100107340002000_c51","doi-asserted-by":"publisher","first-page":"e1643046","DOI":"10.1080\/00268976.2019.1643046","volume":"118","year":"2020","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c52","doi-asserted-by":"publisher","first-page":"1171","DOI":"10.1080\/00268979400101861","volume":"83","year":"1994","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c53","doi-asserted-by":"publisher","first-page":"12319","DOI":"10.1038\/s41598-021-91727-w","volume":"11","year":"2021","journal-title":"Sci. Rep."},{"key":"2025100107340002000_c54","doi-asserted-by":"publisher","first-page":"6939","DOI":"10.1021\/ie050146c","volume":"44","year":"2005","journal-title":"Ind. Eng. Chem. Res."},{"key":"2025100107340002000_c55","doi-asserted-by":"publisher","first-page":"10350","DOI":"10.1021\/ie201008a","volume":"50","year":"2011","journal-title":"Ind. Eng. Chem. Res."},{"key":"2025100107340002000_c56","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1021\/i160018a007","volume":"5","year":"1966","journal-title":"Ind. Eng. Chem. Fundam."},{"key":"2025100107340002000_c57","doi-asserted-by":"publisher","first-page":"141769","DOI":"10.1016\/j.electacta.2022.141769","volume":"441","year":"2023","journal-title":"Electrochim. Acta"},{"key":"2025100107340002000_c58","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1080\/00268978400101041","volume":"52","year":"1984","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c59","doi-asserted-by":"publisher","first-page":"1606","DOI":"10.1039\/d2cp04256h","volume":"25","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025100107340002000_c60","doi-asserted-by":"publisher","first-page":"4746","DOI":"10.1039\/d4cp04477k","volume":"27","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025100107340002000_c61","doi-asserted-by":"publisher","first-page":"2681","DOI":"10.1021\/jp951618b","volume":"100","year":"1996","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025100107340002000_c62","doi-asserted-by":"publisher","first-page":"2382","DOI":"10.1103\/physreve.53.2382","volume":"53","year":"1996","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c63","doi-asserted-by":"publisher","first-page":"2390","DOI":"10.1103\/physreve.53.2390","volume":"53","year":"1996","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c64","doi-asserted-by":"publisher","first-page":"1675","DOI":"10.1103\/physrev.122.1675","volume":"122","year":"1961","journal-title":"Phys. Rev."},{"key":"2025100107340002000_c65","doi-asserted-by":"publisher","first-page":"5515","DOI":"10.1021\/acs.jpcb.7b11831","volume":"122","year":"2018","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c66","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1103\/physrev.165.201","volume":"165","year":"1968","journal-title":"Phys. Rev."},{"key":"2025100107340002000_c67","doi-asserted-by":"publisher","first-page":"679","DOI":"10.1088\/0953-8984\/4\/3\/009","volume":"4","year":"1992","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025100107340002000_c68","doi-asserted-by":"publisher","first-page":"4635","DOI":"10.1063\/1.474824","volume":"107","year":"1997","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c69","doi-asserted-by":"publisher","first-page":"7009","DOI":"10.1088\/0953-8984\/2\/33\/013","volume":"2","year":"1990","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025100107340002000_c70","volume-title":"Thermodynamics of Small Systems","year":"2013"},{"key":"2025100107340002000_c71","volume-title":"Nanothermodynamics: Theory and Applications","year":"2024"},{"key":"2025100107340002000_c72","doi-asserted-by":"publisher","first-page":"3486","DOI":"10.1080\/00268976.2013.838316","volume":"111","year":"2013","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c73","doi-asserted-by":"publisher","first-page":"064124","DOI":"10.1063\/1.5111697","volume":"151","year":"2019","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c74","doi-asserted-by":"publisher","first-page":"150902","DOI":"10.1063\/5.0029113","volume":"153","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c75","doi-asserted-by":"publisher","first-page":"R5897","DOI":"10.1103\/physreve.54.r5897","volume":"54","year":"1996","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c76","first-page":"793","year":"1914"},{"key":"2025100107340002000_c77","doi-asserted-by":"publisher","first-page":"1243","DOI":"10.1080\/08927020903536366","volume":"36","year":"2010","journal-title":"Mol. Simul."},{"key":"2025100107340002000_c78","doi-asserted-by":"publisher","first-page":"217","DOI":"10.1088\/0370-1328\/85\/2\/302","volume":"85","year":"1965","journal-title":"Proc. Phys. Soc."},{"key":"2025100107340002000_c79","doi-asserted-by":"publisher","first-page":"591","DOI":"10.1063\/1.466920","volume":"100","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c80","doi-asserted-by":"publisher","first-page":"9275","DOI":"10.1088\/0953-8984\/6\/44\/008","volume":"6","year":"1994","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025100107340002000_c81","doi-asserted-by":"publisher","first-page":"271","DOI":"10.1088\/0022-3719\/1\/2\/301","volume":"1","year":"1968","journal-title":"J.\u00a0Phys. C: Solid State Phys."},{"key":"2025100107340002000_c82","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1080\/13642817908246346","volume":"39","year":"1979","journal-title":"Philos. Mag. B"},{"key":"2025100107340002000_c83","doi-asserted-by":"publisher","first-page":"5405","DOI":"10.1088\/0305-4470\/38\/24\/002","volume":"38","year":"2005","journal-title":"J.\u00a0Phys. A: Math. Gen."},{"key":"2025100107340002000_c84","doi-asserted-by":"publisher","first-page":"11443","DOI":"10.1088\/0953-8984\/18\/50\/004","volume":"18","year":"2006","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025100107340002000_c85","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1007\/s10822-016-9977-1","volume":"31","year":"2017","journal-title":"J.\u00a0Comput.-Aided Mol. Des."},{"key":"2025100107340002000_c86","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/j.commatsci.2019.05.026","volume":"167","year":"2019","journal-title":"Comput. Mater. Sci."},{"key":"2025100107340002000_c87","doi-asserted-by":"publisher","first-page":"2157","DOI":"10.1002\/jcc.21224","volume":"30","year":"2009","journal-title":"J.\u00a0Comput. Chem."},{"key":"2025100107340002000_c88","doi-asserted-by":"publisher","first-page":"e1005659","DOI":"10.1371\/journal.pcbi.1005659","volume":"13","year":"2017","journal-title":"PLoS Comput. Biol."},{"key":"2025100107340002000_c89","doi-asserted-by":"publisher","first-page":"174102","DOI":"10.1063\/1.4802990","volume":"138","year":"2013","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c90","doi-asserted-by":"publisher","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c91","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1086\/670067","volume":"125","year":"2013","journal-title":"Publ. Astron. Soc. Pac."},{"key":"2025100107340002000_c92","doi-asserted-by":"publisher","first-page":"4460","DOI":"10.1021\/ie503875c","volume":"54","year":"2015","journal-title":"Ind. Eng. Chem. Res."},{"key":"2025100107340002000_c93","doi-asserted-by":"publisher","first-page":"13777","DOI":"10.1039\/c8cp01207e","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025100107340002000_c94","doi-asserted-by":"publisher","first-page":"031201","DOI":"10.1103\/physreve.85.031201","volume":"85","year":"2012","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c95","doi-asserted-by":"publisher","first-page":"059905","DOI":"10.1103\/physreve.86.059905","volume":"86","year":"2012","journal-title":"Phys. Rev. E"},{"key":"2025100107340002000_c96","doi-asserted-by":"publisher","first-page":"591","DOI":"10.1080\/00268979300100411","volume":"78","year":"1993","journal-title":"Mol. Phys."},{"key":"2025100107340002000_c97","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1016\/s0378-3812(01)00372-7","volume":"180","year":"2001","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c98","doi-asserted-by":"publisher","first-page":"688","DOI":"10.1021\/je00016a010","volume":"39","year":"1994","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2025100107340002000_c99","doi-asserted-by":"publisher","first-page":"5717","DOI":"10.1063\/1.1458931","volume":"116","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c100","doi-asserted-by":"publisher","first-page":"23971","DOI":"10.1039\/C6CP04676B","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025100107340002000_c101","doi-asserted-by":"publisher","first-page":"3093","DOI":"10.1021\/jp003882x","volume":"105","year":"2001","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c102","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1021\/je00001a012","volume":"36","year":"1991","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2025100107340002000_c103","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1016\/0378-3812(95)02798-j","volume":"112","year":"1995","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c104","doi-asserted-by":"publisher","first-page":"862","DOI":"10.1021\/je000060k","volume":"45","year":"2000","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2025100107340002000_c105","doi-asserted-by":"publisher","first-page":"3891","DOI":"10.1021\/jp022049s","volume":"107","year":"2003","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c106","doi-asserted-by":"publisher","first-page":"7714","DOI":"10.1021\/acs.jpcb.6b05611","volume":"120","year":"2016","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025100107340002000_c107","doi-asserted-by":"publisher","first-page":"174106","DOI":"10.1063\/1.4947253","volume":"144","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c108","doi-asserted-by":"publisher","first-page":"1524","DOI":"10.1021\/j100801a030","volume":"67","year":"1963","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025100107340002000_c109","doi-asserted-by":"publisher","first-page":"6269","DOI":"10.1021\/j100308a038","volume":"91","year":"1987","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025100107340002000_c110","doi-asserted-by":"publisher","first-page":"11342","DOI":"10.1063\/1.1622372","volume":"119","year":"2003","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c111","doi-asserted-by":"publisher","first-page":"3756","DOI":"10.1021\/j100715a009","volume":"74","year":"1970","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025100107340002000_c112","doi-asserted-by":"publisher","first-page":"5110","DOI":"10.1063\/1.452629","volume":"86","year":"1987","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c113","doi-asserted-by":"publisher","first-page":"3373","DOI":"10.1063\/1.475738","volume":"108","year":"1998","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c114","doi-asserted-by":"publisher","first-page":"583","DOI":"10.1016\/s0378-3812(99)00065-5","volume":"158\u2013160","year":"1999","journal-title":"Fluid Phase Equilib."},{"key":"2025100107340002000_c115","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1080\/00319107608084126","volume":"5","year":"1976","journal-title":"Phys. Chem. Liq."},{"key":"2025100107340002000_c116","doi-asserted-by":"publisher","first-page":"174116","DOI":"10.1063\/5.0264104","volume":"162","year":"2025","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025100107340002000_c117","doi-asserted-by":"publisher","first-page":"041016","DOI":"10.1103\/physrevx.14.041016","volume":"14","year":"2024","journal-title":"Phys. Rev. X"},{"key":"2025100107340002000_c118","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1039\/d3fd00031a","volume":"246","year":"2023","journal-title":"Faraday Discuss."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0284303\/20721460\/134105_1_5.0284303.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0284303\/20721460\/134105_1_5.0284303.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,1]],"date-time":"2025-10-01T11:34:05Z","timestamp":1759318445000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/163\/13\/134105\/3365381\/Robust-Kirkwood-Buff-inversion-in-complex-mixtures"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,1]]},"references-count":118,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2025,10,7]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0284303","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2025,10,7]]},"published":{"date-parts":[[2025,10,1]]},"article-number":"134105"}}