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We systematically investigate the structural, dynamic, and thermodynamic properties of both the pure and mixed phases to elucidate the fundamental forces governing their behavior. Our solvation free energy calculations reveal that both water and chloroform molecules exhibit a strong preference for self-association, with cross-solvation energies being significantly less favorable than self-solvation. This is the primary thermodynamic driving force behind the system\u2019s immiscibility, a finding corroborated by our calculation of a positive excess entropy of mixing. At a structural level, our analysis confirms that within the Gibbs dividing surface, water molecules are more ordered and coordinated than chloroform molecules. This interfacial organization, in turn, influences the dynamics of the system, as evidenced by a longer dipole correlation time for water and a decrease in the diffusion coefficients for both components in the mixture compared to their pure counterparts. Our findings for key properties, including the density of states and diffusion coefficients, are in good agreement with available experimental and computational data, validating our approach. This study provides a fundamental, multi-faceted description of the water\u2013chloroform mixture, which can serve as a valuable reference system for understanding physicochemical phase separation.<\/jats:p>","DOI":"10.1063\/5.0304124","type":"journal-article","created":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T13:37:59Z","timestamp":1770644279000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Water and chloroform pure component and binary mixtures: New insights from molecular dynamics simulations"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7606-0881","authenticated-orcid":false,"given":"Marcelo","family":"Albuquerque","sequence":"first","affiliation":[{"name":"MolMod-CS, Department of Physical-Chemistry, Institute of Chemistry, Fluminense Federal University 1 , Outeiro de S\u00e3o Jo\u00e3o Batista, Niter\u00f3i, 24020-141 RJ,","place":["Bazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1038-7256","authenticated-orcid":false,"given":"Alexandre Moni","family":"Pereira","sequence":"additional","affiliation":[{"name":"MolMod-CS, Department of Physical-Chemistry, Institute of Chemistry, Fluminense Federal University 1 , Outeiro de S\u00e3o Jo\u00e3o Batista, Niter\u00f3i, 24020-141 RJ,","place":["Bazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8018-2216","authenticated-orcid":false,"given":"Jarede S.","family":"Martins","sequence":"additional","affiliation":[{"name":"MolMod-CS, Department of Physical-Chemistry, Institute of Chemistry, Fluminense Federal University 1 , Outeiro de S\u00e3o Jo\u00e3o Batista, Niter\u00f3i, 24020-141 RJ,","place":["Bazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7129-0074","authenticated-orcid":false,"given":"Vanessa","family":"Torres","sequence":"additional","affiliation":[{"name":"Institute of Physics, Fluminense Federal University 2 , General Milton Tavares de Souza Avenue, Praia Vermelha, Niter\u00f3i, 24210-346 RJ,","place":["Brazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2748-0783","authenticated-orcid":false,"given":"Andrew S.","family":"Paluch","sequence":"additional","affiliation":[{"name":"Department of Chemical, Paper, and Biomedical Engineering, Miami University 3 , Oxford, Ohio 45056,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9967-4034","authenticated-orcid":false,"given":"Luciano T.","family":"Costa","sequence":"additional","affiliation":[{"name":"MolMod-CS, Department of Physical-Chemistry, Institute of Chemistry, Fluminense Federal University 1 , Outeiro de S\u00e3o Jo\u00e3o Batista, Niter\u00f3i, 24020-141 RJ,","place":["Bazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,2,9]]},"reference":[{"key":"2026020908375372500_c1","doi-asserted-by":"publisher","first-page":"7698","DOI":"10.1021\/acs.chemrev.6b00045","article-title":"Water at interfaces","volume":"116","year":"2016","journal-title":"Chem. 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