Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence
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2021
Authors
Vranes, MilanRadović, Ivona
Bikic, Sinisa
Tot, Aleksandar
Kijevčanin, Mirjana
Zarić, Danica
Borovic, Teona Teodora
Papovic, Snezana
Article (Published version)
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Show full item recordAbstract
In this article, detailed physicochemical characterization of ethylene glycol and caffeine + ethylene glycol mixtures is performed based on density, viscosity and refractive indices measurements in temperature range from (288.15 to 343.15) K. The apparent molar volume (V-phi) arent molar volume at infinite dilution (V-phi(o)), Masson's experimental slope (S-nu), limiting apparent molar expansibility, (E-phi(o)), viscosity B-coefficient, thermodynamical parameters of viscous flow and molar refractions (R-m) have been evaluated from experimental measurements and results are additionally proven by molecular dynamic simulations. The addition of caffeine reduces viscosity of ethylene glycol, while caffeine molecules have high tendency to form self-aggregates due to weak interactions with ethylene glycol. Compared to aqueous solution of caffeine, caffeine + ethylene glycol mixtures are characterized with significantly lower solvation number and with more pronounced caffeine self-aggregation.
Keywords:
Caffeine / Ethylene glycol / Density / Viscosity / Refractive index / Transport fluidSource:
Journal of Molecular Liquids, 2021, 333
DOI: 10.1016/j.molliq.2021.115918
ISSN: 0167-7322
WoS: 000648674100028
Scopus: 2-s2.0-85102976381
Institution/Community
Tehnološko-metalurški fakultetTY - JOUR AU - Vranes, Milan AU - Radović, Ivona AU - Bikic, Sinisa AU - Tot, Aleksandar AU - Kijevčanin, Mirjana AU - Zarić, Danica AU - Borovic, Teona Teodora AU - Papovic, Snezana PY - 2021 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4930 AB - In this article, detailed physicochemical characterization of ethylene glycol and caffeine + ethylene glycol mixtures is performed based on density, viscosity and refractive indices measurements in temperature range from (288.15 to 343.15) K. The apparent molar volume (V-phi) arent molar volume at infinite dilution (V-phi(o)), Masson's experimental slope (S-nu), limiting apparent molar expansibility, (E-phi(o)), viscosity B-coefficient, thermodynamical parameters of viscous flow and molar refractions (R-m) have been evaluated from experimental measurements and results are additionally proven by molecular dynamic simulations. The addition of caffeine reduces viscosity of ethylene glycol, while caffeine molecules have high tendency to form self-aggregates due to weak interactions with ethylene glycol. Compared to aqueous solution of caffeine, caffeine + ethylene glycol mixtures are characterized with significantly lower solvation number and with more pronounced caffeine self-aggregation. T2 - Journal of Molecular Liquids T1 - Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence VL - 333 DO - 10.1016/j.molliq.2021.115918 ER -
@article{ author = "Vranes, Milan and Radović, Ivona and Bikic, Sinisa and Tot, Aleksandar and Kijevčanin, Mirjana and Zarić, Danica and Borovic, Teona Teodora and Papovic, Snezana", year = "2021", abstract = "In this article, detailed physicochemical characterization of ethylene glycol and caffeine + ethylene glycol mixtures is performed based on density, viscosity and refractive indices measurements in temperature range from (288.15 to 343.15) K. The apparent molar volume (V-phi) arent molar volume at infinite dilution (V-phi(o)), Masson's experimental slope (S-nu), limiting apparent molar expansibility, (E-phi(o)), viscosity B-coefficient, thermodynamical parameters of viscous flow and molar refractions (R-m) have been evaluated from experimental measurements and results are additionally proven by molecular dynamic simulations. The addition of caffeine reduces viscosity of ethylene glycol, while caffeine molecules have high tendency to form self-aggregates due to weak interactions with ethylene glycol. Compared to aqueous solution of caffeine, caffeine + ethylene glycol mixtures are characterized with significantly lower solvation number and with more pronounced caffeine self-aggregation.", journal = "Journal of Molecular Liquids", title = "Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence", volume = "333", doi = "10.1016/j.molliq.2021.115918" }
Vranes, M., Radović, I., Bikic, S., Tot, A., Kijevčanin, M., Zarić, D., Borovic, T. T.,& Papovic, S.. (2021). Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence. in Journal of Molecular Liquids, 333. https://doi.org/10.1016/j.molliq.2021.115918
Vranes M, Radović I, Bikic S, Tot A, Kijevčanin M, Zarić D, Borovic TT, Papovic S. Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence. in Journal of Molecular Liquids. 2021;333. doi:10.1016/j.molliq.2021.115918 .
Vranes, Milan, Radović, Ivona, Bikic, Sinisa, Tot, Aleksandar, Kijevčanin, Mirjana, Zarić, Danica, Borovic, Teona Teodora, Papovic, Snezana, "Improving ethylene glycol transport properties by caffeine - Thermodynamic and computational evidence" in Journal of Molecular Liquids, 333 (2021), https://doi.org/10.1016/j.molliq.2021.115918 . .