@conference{
author = "Zarić, Milana and Kijevčanin, Mirjana and Radović, Ivona",
year = "2023",
abstract = "The thermodynamic properties of liquid mixtures depend on the geometry, actually on the shape of the molecules and their ability to pack. In addition, the properties also depend on non-covalent interactions like Van der Waals, electrostatic interactions, hydrogen bonding and π-π interactions. Each functional group in a molecule influences the geometry of the molecule and the intermolecular interactions between molecules. In this work, the functional groups of double bond and -OH group has been investigated and their influence on the properties of mixtures. The properties of mixtures (1) nhexane + 1-hexanol and (2) n-hexane + cis-3-hexen-1-ol have been investigated both with experimental measurement and with computation molecular modeling. Experimental measurement considered measurements of density, viscosity, refractive index and speed of sound at a range of temperature from (288.15 to 318.15) K and at complete composition range. Excess molar volume and deviations of viscosity, refractive index and speed of sound has been calculated and Redlich-Kister equation has been used for fitting the data. Considering the molecular modeling, the quantum chemical calculations and molecular dynamic simulations have been performed. Different model systems are used order to investigate the -OH group energy interaction and double bond / single bond intermolecular energy interactions. The molecular dynamic simulations have been performed with the liquid mixtures.",
publisher = "Association of Metallurgical Engineers of Serbia (AMES)",
journal = "Proceedings of the 5th Metallurgical and Materials Engineering Congress of South-East Europe, 7-10.06.2023, Trebinje, Bosnia and Herzegovina",
title = "Influence of functional groups on thermodynamic properties of binary mixtures",
pages = "301-306",
url = "https://hdl.handle.net/21.15107/rcub_cer_6250"
}
