Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation
Abstract
In this study, a detailed physicochemical characterization of caffeine in 0.1 mol∙kg−1 of 1-butyl-3-methylimidazolium salicylate (abbreviation [Bmim][Sal]) aqueous solutions is performed based on density, speed of sound, refractive index and viscosity measurements in the temperature range from T = (293.15–313.15) K. [Bmim][Sal] slightly increases the solubility of caffeine in water. Data obtained from the volumetric and viscosimetric measurements indicate that [Bmim][Sal] promotes the self-aggregation of caffeine in water. Molecular dynamic simulations provided insight into how [Bmim][Sal] increases caffeine solubility in water. At higher temperatures, the salicylate anion has stronger interactions with caffeine through π–π interactions than at lower temperatures.
Keywords:
1-Butyl-3-methylimidazolium salicylate / Caffeine / Hydration / Ionic liquid / Self-aggregation / SolubilitySource:
Journal of Molecular Liquids, 03-2024, 397, 124058-Publisher:
- Elsevier B.V.
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200125 (University of Novi Sad, Faculty of Science) (RS-MESTD-inst-2020-200125)
- Secretariat for Higher Education and Scientific Research of the Autonomous Province of Vojvodina, Serbia (Grant No. 142-451-2545/2021-01/2)
Institution/Community
Tehnološko-metalurški fakultetTY - JOUR AU - Borović, Teona Teodora AU - Panić, Jovana AU - Radović, Ivona AU - Grozdanić, Nikola AU - Vraneš, Milan PY - 2024-03 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7188 AB - In this study, a detailed physicochemical characterization of caffeine in 0.1 mol∙kg−1 of 1-butyl-3-methylimidazolium salicylate (abbreviation [Bmim][Sal]) aqueous solutions is performed based on density, speed of sound, refractive index and viscosity measurements in the temperature range from T = (293.15–313.15) K. [Bmim][Sal] slightly increases the solubility of caffeine in water. Data obtained from the volumetric and viscosimetric measurements indicate that [Bmim][Sal] promotes the self-aggregation of caffeine in water. Molecular dynamic simulations provided insight into how [Bmim][Sal] increases caffeine solubility in water. At higher temperatures, the salicylate anion has stronger interactions with caffeine through π–π interactions than at lower temperatures. PB - Elsevier B.V. T2 - Journal of Molecular Liquids T1 - Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation SP - 124058 VL - 397 DO - 10.1016/j.molliq.2024.124058 ER -
@article{ author = "Borović, Teona Teodora and Panić, Jovana and Radović, Ivona and Grozdanić, Nikola and Vraneš, Milan", year = "2024-03", abstract = "In this study, a detailed physicochemical characterization of caffeine in 0.1 mol∙kg−1 of 1-butyl-3-methylimidazolium salicylate (abbreviation [Bmim][Sal]) aqueous solutions is performed based on density, speed of sound, refractive index and viscosity measurements in the temperature range from T = (293.15–313.15) K. [Bmim][Sal] slightly increases the solubility of caffeine in water. Data obtained from the volumetric and viscosimetric measurements indicate that [Bmim][Sal] promotes the self-aggregation of caffeine in water. Molecular dynamic simulations provided insight into how [Bmim][Sal] increases caffeine solubility in water. At higher temperatures, the salicylate anion has stronger interactions with caffeine through π–π interactions than at lower temperatures.", publisher = "Elsevier B.V.", journal = "Journal of Molecular Liquids", title = "Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation", pages = "124058", volume = "397", doi = "10.1016/j.molliq.2024.124058" }
Borović, T. T., Panić, J., Radović, I., Grozdanić, N.,& Vraneš, M.. (2024-03). Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation. in Journal of Molecular Liquids Elsevier B.V.., 397, 124058. https://doi.org/10.1016/j.molliq.2024.124058
Borović TT, Panić J, Radović I, Grozdanić N, Vraneš M. Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation. in Journal of Molecular Liquids. 2024;397:124058. doi:10.1016/j.molliq.2024.124058 .
Borović, Teona Teodora, Panić, Jovana, Radović, Ivona, Grozdanić, Nikola, Vraneš, Milan, "Interactions of caffeine and 1-butyl-3-methylimidazolium salicylate ionic liquid in water – Solubility, volumetric, acoustic, viscometric and refractometric studies supported by MD simulation" in Journal of Molecular Liquids, 397 (2024-03):124058, https://doi.org/10.1016/j.molliq.2024.124058 . .