Milan Vraneš , Teona Teodora Borović , Črtomir Podlipnik , Marija Bešter-Rogač
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Molecular dynamics simulations provided insights into hydration and self-aggregation behaviors.</div></div><div><h3>Significant findings</h3><div>The results reveal that taurine significantly affects caffeine's physicochemical properties. In aqueous solutions, the presence of taurine has been observed to marginally improve caffeine's solubility compared to pure water. Our research substantiates that the precarious stability of caffeine molecules in water can be notably disrupted through the introduction of polar additives, exemplified by taurine. Thus, a considerable transformation in the molecular architecture of caffeine environment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106028"},"PeriodicalIF":6.9000,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Caffeine's solubility, taste behavior and structural organisation in presence of taurine: Insights from a volumetric, acoustic, viscosimetric and computational analyses\",\"authors\":\"Milan Vraneš , Teona Teodora Borović , Črtomir Podlipnik , Marija Bešter-Rogač\",\"doi\":\"10.1016/j.jtice.2025.106028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Background</h3><div>This study examines the physicochemical interactions between taurine and caffeine in aqueous solutions. Caffeine's limited solubility and tendency for self-association present challenges in food and pharmaceutical applications. Taurine, frequently found in energy drinks and supplements, may influence caffeine's solubility, structural organization, and sensory properties.</div></div><div><h3>Methods</h3><div>This research utilized a combination of experimental techniques and computational simulations. Volumetric, acoustic, and viscosimetric measurements were performed from <em>T</em> = 293.15 K to 313.15 K. Precise gravimetric methods determined the solubility of taurine in water and caffeine in taurine solutions. Molecular dynamics simulations provided insights into hydration and self-aggregation behaviors.</div></div><div><h3>Significant findings</h3><div>The results reveal that taurine significantly affects caffeine's physicochemical properties. In aqueous solutions, the presence of taurine has been observed to marginally improve caffeine's solubility compared to pure water. Our research substantiates that the precarious stability of caffeine molecules in water can be notably disrupted through the introduction of polar additives, exemplified by taurine. 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Caffeine's solubility, taste behavior and structural organisation in presence of taurine: Insights from a volumetric, acoustic, viscosimetric and computational analyses
Background
This study examines the physicochemical interactions between taurine and caffeine in aqueous solutions. Caffeine's limited solubility and tendency for self-association present challenges in food and pharmaceutical applications. Taurine, frequently found in energy drinks and supplements, may influence caffeine's solubility, structural organization, and sensory properties.
Methods
This research utilized a combination of experimental techniques and computational simulations. Volumetric, acoustic, and viscosimetric measurements were performed from T = 293.15 K to 313.15 K. Precise gravimetric methods determined the solubility of taurine in water and caffeine in taurine solutions. Molecular dynamics simulations provided insights into hydration and self-aggregation behaviors.
Significant findings
The results reveal that taurine significantly affects caffeine's physicochemical properties. In aqueous solutions, the presence of taurine has been observed to marginally improve caffeine's solubility compared to pure water. Our research substantiates that the precarious stability of caffeine molecules in water can be notably disrupted through the introduction of polar additives, exemplified by taurine. Thus, a considerable transformation in the molecular architecture of caffeine environment.
期刊介绍：
Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.
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