@conference{
author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana",
year = "2023",
abstract = "Experimental data of liquid binary mixtures can provide the thermodynamic
and transport properties1
. Molecular dynamics simulations (MD) are preformed on
the same mixtures at the same experimental conditions: at different temperatures and
different mixture compositions. Molecular dynamics simulations can gain a deeper
understanding of the behavior of liquid mixtures at the molecular level. It can be used
for analyzing specific properties, such as the radial distribution functions (RDFs),
interactions in the mixture, thermodynamic and transport properties, understanding
the dynamics of the system. This information can be used to obtain insight into the
molecular level, to understand the nature of the interaction and to predict the behavior
under specific conditions. The right force field are essential for describing the system
and using the density of the simulated systems as a represented data to compare to
the experimental data. We performed experimental measurements and molecular
dynamics simulations on four systems to study influence of double bonds on the
properties of alcohol mixtures. The data of the molecular dynamic simulations are in
an agreement with the data from experimental measurement, and at the same time we
can observe interactions at the molecular level that indicate different noncovalent
interactions of double bonds in comparison with single bonds.",
publisher = "Society of Chemists and Technologists of Macedonia",
journal = "Book of abstracts - 26th Congress of Chemists and Technologysts of Macedonia, 20–23 September 2023, Metropol Lake Resort Ohrid, N. Macedonia",
title = "Molecular Dynamic Simulations in Binary Liquid Mixtures",
pages = "56-56",
url = "https://hdl.handle.net/21.15107/rcub_cer_7236"
}
