2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (120-123)
АУТОР(И) / AUTHOR(S): Milan B. Vraneš, Snežana M. Papović, Jovana J. Panić, Teona Teodora V. Borović, Nikolet A. Cako Baganj, Sanja D. Belić, Sanja Racko, Slobodan B. Gadžurić
Е-АДРЕСА / E-MAIL: milan.vranes@dh.uns.ac.rs
DOI: 10.46793/ICCBI23.120V
САЖЕТАК / ABSTRACT:
This study presents the results of volumetric and viscometric measurements of caffeine solutions in an equimolar mixture of ethylene glycol – water, known as antifreeze. Measurements were made in the temperature range T = (283.15 – 313.15) K and up to a caffeine molality of 0.12 mol∙kg-1. Experimental results are supported by molecular dynamics (MD) computer simulations. The obtained results indicate that water molecules have a dominant role in the solvation of caffeine. At the same time, ethylene glycol acts as a dehydrating agent and promotes the self-aggregation of caffeine and the investigated mixture.
КЉУЧНЕ РЕЧИ / KEYWORDS:
caffeine, water, ethylene glycol, antifreeze, self-aggregation, structure organization
ЛИТЕРАТУРА / REFERENCES:
- M. Vraneš, I. Radović, S. Bikić, A. Tot, M. Kijevčanin, T. T. Borović, S. Papović, Improving ethylene glycol transport properties by caffeine-Thermodynamic and computational evidence, Journal of Molecular Liquids 333 (2021) 115918.
- M. Vraneš, J. Panić, A. Tot, S. Gadžurić, Č. Podlipnik, M. Bešter-Rogač, How does the presence of ATP affect caffeine hydration and self-aggregation?, Journal of Molecular Liquids 318 (2020) 113885.