TY  - 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 . .