{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T21:43:33Z","timestamp":1790372613993,"version":"4.1.0"},"reference-count":64,"publisher":"AIP Publishing","issue":"14","funder":[{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","award":["2018-06338"],"award-info":[{"award-number":["2018-06338"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","award":["ALLRP 555689"],"award-info":[{"award-number":["ALLRP 555689"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Potomac School","award":["N\/A"],"award-info":[{"award-number":["N\/A"]}]},{"DOI":"10.13039\/501100021202","name":"Digital Research Alliance of Canada","doi-asserted-by":"crossref","award":["QKH-310"],"award-info":[{"award-number":["QKH-310"]}],"id":[{"id":"10.13039\/501100021202","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,10,14]]},"abstract":"<jats:p>The aluminum ion battery (AIB) is a promising technology, but there is a lack of understanding of the desired nature of the batteries\u2019 electrolytes. The ionic charge carriers in these batteries are not simply Al3+ ions but the anionic AlCl4\u2212 and Al2Cl7\u2212, which form in the electrolyte. Using computational analysis, this study illustrates the effect of mole ratios and organic solvents to improve the AIB electrolytes. To this end, molecular dynamics simulations were conducted on varying ratios forming acidic, neutral, and basic mixtures of the AlCl3 salt with 1-ethyl-3-methylimidazolium chloride (EMImCl) ionic liquid (IL) and an organic solvent electrolyte [dichloromethane (DCM) or toluene]. The data obtained from diffusion calculations indicates that the solvents could improve the transport properties. Both DCM and toluene lead to higher diffusion coefficients, and higher conductivity. Detailed calculations demonstrated solvents can effectively improve the formation of AlCl3\u22efCl (AlCl4\u2212) and AlCl4\u2212\u00b7\u00b7\u00b7AlCl4\u2212 (Al2Cl7\u2212) especially in acidic mixtures. The densities, around 1.25 g\/cm3 for electrolyte mixtures of AlCl3-EMImCl, were consistent with experiment. These results, in agreement with experimental findings, strongly suggest that DCM in acidic media with AlCl3 and EMImCl might provide a promising basis for battery development.<\/jats:p>","DOI":"10.1063\/5.0166001","type":"journal-article","created":{"date-parts":[[2023,10,12]],"date-time":"2023-10-12T05:57:16Z","timestamp":1697090236000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":15,"title":["Improvement of electrolytes for aluminum ion batteries: A molecular dynamics study"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9612-9559","authenticated-orcid":false,"given":"Maryam","family":"Kosar","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Windsor , Windsor, Ontario N9B 3P4, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5350-227X","authenticated-orcid":false,"given":"S. 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