TY  - CONF
AU  - Zarić, Milana
AU  - Kijevčanin, Mirjana
AU  - Radović, Ivona
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7244
AB  - Експериментална мерења и подаци су од суштинског значаја за пружање 
информација о својствима и понашању смеша. Међутим, компјутерски прорачуни у комбинацији са експерименталним мерењем могу пружити дубљи увид у понашање и интеракције на молекулском нивоу. За течне бинарне смеше нековалентне интеракције су проучаване квантним хемијским прорачунима и молекулско-динамичким симулацијама. Истражен је утицај различитих функционалних група,  попут двоструке везе са могућношћу π-π интеракције и -ОН групе са могућношћу водоничне везе. Поред тога, проучавали смо утицај геометрије молекула на својства бинарних смеша.
AB  - Experimental measurement and data are essential for providing the information of properties and behavior of mixtures. However, the computer calculations combined with experimental measurement can provide a deeper insight of behavior and interactions at the molecular level. For liquid binary mixtures the non-covalent interactions were studied with quantum chemical calculations and molecular dynamic simulations. The influence of different functional groups, like the double bond with possibility for the π-π interactions and the -OH group with possibility for the hydrogen bonding was investigated. In addition, we studied the influence of the geometry of the molecule on the properties of binary mixture.
PB  - Belgrade : Serbian Chemical Society
C3  - Kratki izvodi radova, knjiga radova - 59. Savetovanje Srpskog hemijskog društva, 1. i 2. jun 2023. godine, Novi Sad / Book of Abstracts, Proceedings - 59th Meeting of the Serbian Chemical Society, June 1-2, 2023, Novi Sad, Serbia
T1  - Ispitivanje međumolekulskih interakcija računarskim  simulacijama
T1  - Investigation of intermolecular interactions using computer  simulations
SP  - 137
EP  - 137
UR  - https://hdl.handle.net/21.15107/rcub_cer_7244
ER  - 

@conference{
author = "Zarić, Milana and Kijevčanin, Mirjana and Radović, Ivona",
year = "2023",
abstract = "Експериментална мерења и подаци су од суштинског значаја за пружање 
информација о својствима и понашању смеша. Међутим, компјутерски прорачуни у комбинацији са експерименталним мерењем могу пружити дубљи увид у понашање и интеракције на молекулском нивоу. За течне бинарне смеше нековалентне интеракције су проучаване квантним хемијским прорачунима и молекулско-динамичким симулацијама. Истражен је утицај различитих функционалних група,  попут двоструке везе са могућношћу π-π интеракције и -ОН групе са могућношћу водоничне везе. Поред тога, проучавали смо утицај геометрије молекула на својства бинарних смеша., Experimental measurement and data are essential for providing the information of properties and behavior of mixtures. However, the computer calculations combined with experimental measurement can provide a deeper insight of behavior and interactions at the molecular level. For liquid binary mixtures the non-covalent interactions were studied with quantum chemical calculations and molecular dynamic simulations. The influence of different functional groups, like the double bond with possibility for the π-π interactions and the -OH group with possibility for the hydrogen bonding was investigated. In addition, we studied the influence of the geometry of the molecule on the properties of binary mixture.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Kratki izvodi radova, knjiga radova - 59. Savetovanje Srpskog hemijskog društva, 1. i 2. jun 2023. godine, Novi Sad / Book of Abstracts, Proceedings - 59th Meeting of the Serbian Chemical Society, June 1-2, 2023, Novi Sad, Serbia",
title = "Ispitivanje međumolekulskih interakcija računarskim  simulacijama, Investigation of intermolecular interactions using computer  simulations",
pages = "137-137",
url = "https://hdl.handle.net/21.15107/rcub_cer_7244"
}

Zarić, M., Kijevčanin, M.,& Radović, I.. (2023). Ispitivanje međumolekulskih interakcija računarskim  simulacijama. in Kratki izvodi radova, knjiga radova - 59. Savetovanje Srpskog hemijskog društva, 1. i 2. jun 2023. godine, Novi Sad / Book of Abstracts, Proceedings - 59th Meeting of the Serbian Chemical Society, June 1-2, 2023, Novi Sad, Serbia
Belgrade : Serbian Chemical Society., 137-137.
https://hdl.handle.net/21.15107/rcub_cer_7244

Zarić M, Kijevčanin M, Radović I. Ispitivanje međumolekulskih interakcija računarskim  simulacijama. in Kratki izvodi radova, knjiga radova - 59. Savetovanje Srpskog hemijskog društva, 1. i 2. jun 2023. godine, Novi Sad / Book of Abstracts, Proceedings - 59th Meeting of the Serbian Chemical Society, June 1-2, 2023, Novi Sad, Serbia. 2023;:137-137.
https://hdl.handle.net/21.15107/rcub_cer_7244 .

Zarić, Milana, Kijevčanin, Mirjana, Radović, Ivona, "Ispitivanje međumolekulskih interakcija računarskim  simulacijama" in Kratki izvodi radova, knjiga radova - 59. Savetovanje Srpskog hemijskog društva, 1. i 2. jun 2023. godine, Novi Sad / Book of Abstracts, Proceedings - 59th Meeting of the Serbian Chemical Society, June 1-2, 2023, Novi Sad, Serbia (2023):137-137,
https://hdl.handle.net/21.15107/rcub_cer_7244 .

TY  - CONF
AU  - Zarić, Milana
AU  - Kijevčanin, Mirjana
AU  - Radović, Ivona
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6250
AB  - 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.
PB  - Association of Metallurgical Engineers of Serbia (AMES)
C3  - Proceedings of the 5th Metallurgical and Materials Engineering Congress of South-East Europe, 7-10.06.2023, Trebinje, Bosnia and Herzegovina
T1  - Influence of functional groups on thermodynamic properties of binary mixtures
SP  - 301
EP  - 306
UR  - https://hdl.handle.net/21.15107/rcub_cer_6250
ER  - 

@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"
}

Zarić, M., Kijevčanin, M.,& Radović, I.. (2023). Influence of functional groups on thermodynamic properties of binary mixtures. in Proceedings of the 5th Metallurgical and Materials Engineering Congress of South-East Europe, 7-10.06.2023, Trebinje, Bosnia and Herzegovina
Association of Metallurgical Engineers of Serbia (AMES)., 301-306.
https://hdl.handle.net/21.15107/rcub_cer_6250

Zarić M, Kijevčanin M, Radović I. Influence of functional groups on thermodynamic properties of binary mixtures. in Proceedings of the 5th Metallurgical and Materials Engineering Congress of South-East Europe, 7-10.06.2023, Trebinje, Bosnia and Herzegovina. 2023;:301-306.
https://hdl.handle.net/21.15107/rcub_cer_6250 .

Zarić, Milana, Kijevčanin, Mirjana, Radović, Ivona, "Influence of functional groups on thermodynamic properties of binary mixtures" in Proceedings of the 5th Metallurgical and Materials Engineering Congress of South-East Europe, 7-10.06.2023, Trebinje, Bosnia and Herzegovina (2023):301-306,
https://hdl.handle.net/21.15107/rcub_cer_6250 .

TY  - CONF
AU  - Zarić, Milana
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7236
AB  - 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.
PB  - Society of Chemists and Technologists of Macedonia
C3  - Book of abstracts - 26th Congress of Chemists and Technologysts of Macedonia, 20–23 September 2023, Metropol Lake Resort Ohrid, N. Macedonia
T1  - Molecular Dynamic Simulations in Binary Liquid Mixtures
SP  - 56
EP  - 56
UR  - https://hdl.handle.net/21.15107/rcub_cer_7236
ER  - 

@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"
}

Zarić, M., Radović, I.,& Kijevčanin, M.. (2023). Molecular Dynamic Simulations in Binary Liquid Mixtures. in Book of abstracts - 26th Congress of Chemists and Technologysts of Macedonia, 20–23 September 2023, Metropol Lake Resort Ohrid, N. Macedonia
Society of Chemists and Technologists of Macedonia., 56-56.
https://hdl.handle.net/21.15107/rcub_cer_7236

Zarić M, Radović I, Kijevčanin M. Molecular Dynamic Simulations in Binary Liquid Mixtures. in Book of abstracts - 26th Congress of Chemists and Technologysts of Macedonia, 20–23 September 2023, Metropol Lake Resort Ohrid, N. Macedonia. 2023;:56-56.
https://hdl.handle.net/21.15107/rcub_cer_7236 .

Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Molecular Dynamic Simulations in Binary Liquid Mixtures" in Book of abstracts - 26th Congress of Chemists and Technologysts of Macedonia, 20–23 September 2023, Metropol Lake Resort Ohrid, N. Macedonia (2023):56-56,
https://hdl.handle.net/21.15107/rcub_cer_7236 .

TY  - CONF
AU  - Zarić, Milana
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7245
AB  - Insight in different types of mixtures’ properties has a great impact in understanding and 
predicting the behavior of mixtures. The properties of liquid mixtures, such as volumetric and 
transport properties depend on the geometry and steric effects, however, they also depend on 
noncovalent interactions between molecules. The behavior depends on the functional groups of 
molecules; the functional groups that were investigated in our work were double bond and -OH 
group. Double bonds are present in many structures, like fatty acids and have role in many 
processes, like in polymerization and petrochemical processes. In order to investigate the 
influence of double bond and -OH group, two sets of mixtures are investigated: (1) n-hexane + 
1-hexanol and n-hexane + cis-3-hexen-1-ol and (2) n-octane + 1-hexanol and 1-octene + 1-
hexanol. The mixtures are examined experimentally and theoretically. Experimental aspect 
includes measurement of thermodynamic and transport properties: density and viscosity at the 
whole composition range at various temperatures, from (288.15 to 318.15) K. Based on the 
experimental data, excess molar volumes (VE
) and viscosity deviations (Δη) were calculated and 
for fitting the calculated data the Redlich-Kister equation was used. The theoretical aspect 
includes two methods: quantum mechanical calculations and simulations with Molecular 
Dynamic (MD). Quantum mechanical calculations provide information of the intermolecular 
interactions between two molecules. It also provides information about the geometry and 
interaction energies between molecules. It is done on model systems representing the influence 
of the functional groups; double bond and -OH group. Molecular Dynamics is a good tool for 
connecting the microscopic and macroscopic properties. The MD is based on the solving step by-step the equation of motion, predicting the dynamics of the system. MD simulations were 
performed in GROMACS using the simulation time of 2 ns. The combination of experimental and 
theoretical studies gives a good knowledge on the properties of the mixtures, as well as 
explanation and understanding of these properties.
PB  - University of East Sarajevo, Faculty of Technology
C3  - Book of abstracts - VIII International Congress “Engineering, Environment and Materials in Process Industry“ (EEM2023), March 20-23, Jahorina, Republic of Srpska, Bosnia and Herzegvina
T1  - Thermodynamic properties of binary mixtures: experimental and computational methodology
SP  - 171
EP  - 171
UR  - https://hdl.handle.net/21.15107/rcub_cer_7245
ER  - 

@conference{
author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana",
year = "2023",
abstract = "Insight in different types of mixtures’ properties has a great impact in understanding and 
predicting the behavior of mixtures. The properties of liquid mixtures, such as volumetric and 
transport properties depend on the geometry and steric effects, however, they also depend on 
noncovalent interactions between molecules. The behavior depends on the functional groups of 
molecules; the functional groups that were investigated in our work were double bond and -OH 
group. Double bonds are present in many structures, like fatty acids and have role in many 
processes, like in polymerization and petrochemical processes. In order to investigate the 
influence of double bond and -OH group, two sets of mixtures are investigated: (1) n-hexane + 
1-hexanol and n-hexane + cis-3-hexen-1-ol and (2) n-octane + 1-hexanol and 1-octene + 1-
hexanol. The mixtures are examined experimentally and theoretically. Experimental aspect 
includes measurement of thermodynamic and transport properties: density and viscosity at the 
whole composition range at various temperatures, from (288.15 to 318.15) K. Based on the 
experimental data, excess molar volumes (VE
) and viscosity deviations (Δη) were calculated and 
for fitting the calculated data the Redlich-Kister equation was used. The theoretical aspect 
includes two methods: quantum mechanical calculations and simulations with Molecular 
Dynamic (MD). Quantum mechanical calculations provide information of the intermolecular 
interactions between two molecules. It also provides information about the geometry and 
interaction energies between molecules. It is done on model systems representing the influence 
of the functional groups; double bond and -OH group. Molecular Dynamics is a good tool for 
connecting the microscopic and macroscopic properties. The MD is based on the solving step by-step the equation of motion, predicting the dynamics of the system. MD simulations were 
performed in GROMACS using the simulation time of 2 ns. The combination of experimental and 
theoretical studies gives a good knowledge on the properties of the mixtures, as well as 
explanation and understanding of these properties.",
publisher = "University of East Sarajevo, Faculty of Technology",
journal = "Book of abstracts - VIII International Congress “Engineering, Environment and Materials in Process Industry“ (EEM2023), March 20-23, Jahorina, Republic of Srpska, Bosnia and Herzegvina",
title = "Thermodynamic properties of binary mixtures: experimental and computational methodology",
pages = "171-171",
url = "https://hdl.handle.net/21.15107/rcub_cer_7245"
}

Zarić, M., Radović, I.,& Kijevčanin, M.. (2023). Thermodynamic properties of binary mixtures: experimental and computational methodology. in Book of abstracts - VIII International Congress “Engineering, Environment and Materials in Process Industry“ (EEM2023), March 20-23, Jahorina, Republic of Srpska, Bosnia and Herzegvina
University of East Sarajevo, Faculty of Technology., 171-171.
https://hdl.handle.net/21.15107/rcub_cer_7245

Zarić M, Radović I, Kijevčanin M. Thermodynamic properties of binary mixtures: experimental and computational methodology. in Book of abstracts - VIII International Congress “Engineering, Environment and Materials in Process Industry“ (EEM2023), March 20-23, Jahorina, Republic of Srpska, Bosnia and Herzegvina. 2023;:171-171.
https://hdl.handle.net/21.15107/rcub_cer_7245 .

Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Thermodynamic properties of binary mixtures: experimental and computational methodology" in Book of abstracts - VIII International Congress “Engineering, Environment and Materials in Process Industry“ (EEM2023), March 20-23, Jahorina, Republic of Srpska, Bosnia and Herzegvina (2023):171-171,
https://hdl.handle.net/21.15107/rcub_cer_7245 .

TY  - JOUR
AU  - Cvetković, Slobodan M.
AU  - Kaluđerović Radoičić, Tatjana
AU  - Grbović Novaković, Jasmina
AU  - Kovačević, Vlado
AU  - Lopičić, Zorica
AU  - Adamović, Vladimir
AU  - Kijevčanin, Mirjana
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5377
AB  - Renewable hydrogen produced from the waste streams can be a good option for clean energy production and reduction of greenhouse gases emissions into the environment. In this study, the potential for hydrogen production from the food industry wastewaters in Serbia and the further use of the calculated potentials were investigated. This was performed through two technological routes including the biogas steam reforming process and the electrolysis after biogas cogeneration process. Furthermore, the environmental impacts of these processes were considered. The total hydrogen potential via the biogas steam reforming process was 4094.70 tons, while the total hydrogen potential via the electrolysis after biogas cogeneration process was 1751.08 tons. These potentials can be used for direct energy production in the food industry, electricity production for the national electric grid, transport, injection in the natural gas grid and/or as a resource in the chemical industry. Regarding the Greenhouse Gas emissions reduction, hydrogen production by both routes represents a promising pathway. The results of this work can serve the decision makers to plan hydrogen application in the energy sector of the Republic of Serbia defining supporting measures for its application. Also, the presented analysis is enforceable in the Western Balkan countries for the application of hydrogen as an energy source in their systems for energy production, transport and economy.
PB  - Elsevier
T2  - Journal of Cleaner Production
T1  - Renewable hydrogen production perspective in Serbia via biogas generated from food processing wastewaters
VL  - 363
SP  - 132142
DO  - 10.1016/j.jclepro.2022.132142
ER  - 

@article{
author = "Cvetković, Slobodan M. and Kaluđerović Radoičić, Tatjana and Grbović Novaković, Jasmina and Kovačević, Vlado and Lopičić, Zorica and Adamović, Vladimir and Kijevčanin, Mirjana",
year = "2022",
abstract = "Renewable hydrogen produced from the waste streams can be a good option for clean energy production and reduction of greenhouse gases emissions into the environment. In this study, the potential for hydrogen production from the food industry wastewaters in Serbia and the further use of the calculated potentials were investigated. This was performed through two technological routes including the biogas steam reforming process and the electrolysis after biogas cogeneration process. Furthermore, the environmental impacts of these processes were considered. The total hydrogen potential via the biogas steam reforming process was 4094.70 tons, while the total hydrogen potential via the electrolysis after biogas cogeneration process was 1751.08 tons. These potentials can be used for direct energy production in the food industry, electricity production for the national electric grid, transport, injection in the natural gas grid and/or as a resource in the chemical industry. Regarding the Greenhouse Gas emissions reduction, hydrogen production by both routes represents a promising pathway. The results of this work can serve the decision makers to plan hydrogen application in the energy sector of the Republic of Serbia defining supporting measures for its application. Also, the presented analysis is enforceable in the Western Balkan countries for the application of hydrogen as an energy source in their systems for energy production, transport and economy.",
publisher = "Elsevier",
journal = "Journal of Cleaner Production",
title = "Renewable hydrogen production perspective in Serbia via biogas generated from food processing wastewaters",
volume = "363",
pages = "132142",
doi = "10.1016/j.jclepro.2022.132142"
}

Cvetković, S. M., Kaluđerović Radoičić, T., Grbović Novaković, J., Kovačević, V., Lopičić, Z., Adamović, V.,& Kijevčanin, M.. (2022). Renewable hydrogen production perspective in Serbia via biogas generated from food processing wastewaters. in Journal of Cleaner Production
Elsevier., 363, 132142.
https://doi.org/10.1016/j.jclepro.2022.132142

Cvetković SM, Kaluđerović Radoičić T, Grbović Novaković J, Kovačević V, Lopičić Z, Adamović V, Kijevčanin M. Renewable hydrogen production perspective in Serbia via biogas generated from food processing wastewaters. in Journal of Cleaner Production. 2022;363:132142.
doi:10.1016/j.jclepro.2022.132142 .

Cvetković, Slobodan M., Kaluđerović Radoičić, Tatjana, Grbović Novaković, Jasmina, Kovačević, Vlado, Lopičić, Zorica, Adamović, Vladimir, Kijevčanin, Mirjana, "Renewable hydrogen production perspective in Serbia via biogas generated from food processing wastewaters" in Journal of Cleaner Production, 363 (2022):132142,
https://doi.org/10.1016/j.jclepro.2022.132142 . .

TY  - CONF
AU  - Zarić, Milana
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7436
AB  - In this work, we continue the study of the influence of double bonds on properties of mixtures in systems with double and single bonds.
PB  - Banja Luka : University in Banjaluka, Faculty of  Technology
C3  - Book of Abstracts - XIV Conference of  Chemists, Technologists and Environmentalists of Republic of Srpska, October 21-22, 2022, Banja Luka
T1  - Binary Mixtures of Substances with Double and Single Bonds
SP  - 47
EP  - 47
UR  - https://hdl.handle.net/21.15107/rcub_cer_7436
ER  - 

@conference{
author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana",
year = "2022",
abstract = "In this work, we continue the study of the influence of double bonds on properties of mixtures in systems with double and single bonds.",
publisher = "Banja Luka : University in Banjaluka, Faculty of  Technology",
journal = "Book of Abstracts - XIV Conference of  Chemists, Technologists and Environmentalists of Republic of Srpska, October 21-22, 2022, Banja Luka",
title = "Binary Mixtures of Substances with Double and Single Bonds",
pages = "47-47",
url = "https://hdl.handle.net/21.15107/rcub_cer_7436"
}

Zarić, M., Radović, I.,& Kijevčanin, M.. (2022). Binary Mixtures of Substances with Double and Single Bonds. in Book of Abstracts - XIV Conference of  Chemists, Technologists and Environmentalists of Republic of Srpska, October 21-22, 2022, Banja Luka
Banja Luka : University in Banjaluka, Faculty of  Technology., 47-47.
https://hdl.handle.net/21.15107/rcub_cer_7436

Zarić M, Radović I, Kijevčanin M. Binary Mixtures of Substances with Double and Single Bonds. in Book of Abstracts - XIV Conference of  Chemists, Technologists and Environmentalists of Republic of Srpska, October 21-22, 2022, Banja Luka. 2022;:47-47.
https://hdl.handle.net/21.15107/rcub_cer_7436 .

Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Binary Mixtures of Substances with Double and Single Bonds" in Book of Abstracts - XIV Conference of  Chemists, Technologists and Environmentalists of Republic of Srpska, October 21-22, 2022, Banja Luka (2022):47-47,
https://hdl.handle.net/21.15107/rcub_cer_7436 .

TY  - JOUR
AU  - Zarić, Milana
AU  - Vraneš, Milan B.
AU  - Bikić, Siniša M.
AU  - Tot, Aleksandar
AU  - Papović, Snežana
AU  - Borović, Teona Teodora
AU  - Kijevčanin, Mirjana
AU  - Radović, Ivona
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5414
AB  - Ethylene glycol is recognized as a heat transfer fluid. To improve its performance, caffeine is added to pure ethylene glycol. The experimental measurements of densities at pressures of up to 60 MPa and in the range of temperatures 293.15-413.15 K were performed. Obtained experimental results were fitted by the modified Tammann-Tait equation, and parameters were used to determine some valuable thermodynamic and mechanical properties, the isothermal compressibility, the isobaric thermal expansibility, the internal pressure, and the difference of specific heat capacity at constant pressure and constant volume. The same approach was applied to the equimolar mixture of ethylene glycol and water. The results confirm negligible changes in the investigated thermodynamic properties with the addition of caffeine into pure ethylene glycol and significantly smaller dependence on temperature compared to the mixture of ethylene glycol and water.
PB  - USA : American Chemical Society
T2  - Journal of Chemical & Engineering Data
T1  - Thermodynamic Properties of Caffeine in Ethylene Glycol at High Pressures and High Temperatures
VL  - 67
IS  - 11
SP  - 3351
EP  - 3363
DO  - 10.1021/acs.jced.2c00401
ER  - 

@article{
author = "Zarić, Milana and Vraneš, Milan B. and Bikić, Siniša M. and Tot, Aleksandar and Papović, Snežana and Borović, Teona Teodora and Kijevčanin, Mirjana and Radović, Ivona",
year = "2022",
abstract = "Ethylene glycol is recognized as a heat transfer fluid. To improve its performance, caffeine is added to pure ethylene glycol. The experimental measurements of densities at pressures of up to 60 MPa and in the range of temperatures 293.15-413.15 K were performed. Obtained experimental results were fitted by the modified Tammann-Tait equation, and parameters were used to determine some valuable thermodynamic and mechanical properties, the isothermal compressibility, the isobaric thermal expansibility, the internal pressure, and the difference of specific heat capacity at constant pressure and constant volume. The same approach was applied to the equimolar mixture of ethylene glycol and water. The results confirm negligible changes in the investigated thermodynamic properties with the addition of caffeine into pure ethylene glycol and significantly smaller dependence on temperature compared to the mixture of ethylene glycol and water.",
publisher = "USA : American Chemical Society",
journal = "Journal of Chemical & Engineering Data",
title = "Thermodynamic Properties of Caffeine in Ethylene Glycol at High Pressures and High Temperatures",
volume = "67",
number = "11",
pages = "3351-3363",
doi = "10.1021/acs.jced.2c00401"
}

Zarić, M., Vraneš, M. B., Bikić, S. M., Tot, A., Papović, S., Borović, T. T., Kijevčanin, M.,& Radović, I.. (2022). Thermodynamic Properties of Caffeine in Ethylene Glycol at High Pressures and High Temperatures. in Journal of Chemical & Engineering Data
USA : American Chemical Society., 67(11), 3351-3363.
https://doi.org/10.1021/acs.jced.2c00401

Zarić M, Vraneš MB, Bikić SM, Tot A, Papović S, Borović TT, Kijevčanin M, Radović I. Thermodynamic Properties of Caffeine in Ethylene Glycol at High Pressures and High Temperatures. in Journal of Chemical & Engineering Data. 2022;67(11):3351-3363.
doi:10.1021/acs.jced.2c00401 .

Zarić, Milana, Vraneš, Milan B., Bikić, Siniša M., Tot, Aleksandar, Papović, Snežana, Borović, Teona Teodora, Kijevčanin, Mirjana, Radović, Ivona, "Thermodynamic Properties of Caffeine in Ethylene Glycol at High Pressures and High Temperatures" in Journal of Chemical & Engineering Data, 67, no. 11 (2022):3351-3363,
https://doi.org/10.1021/acs.jced.2c00401 . .

TY  - CONF
AU  - Zarić, Milana
AU  - Ivanis, Gorica I.
AU  - Simic, Zoran V.
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7442
AB  - The harmful impact of the fossil fuels consumption on the environment and their limited reserves have prompted a reaction from both researchers and government officials. New environmental protection measures have been adopted and the research for renewable energy sources is strongly supported. The goal is to find the renewable, non-toxic, biodegradable, environment-friendly substitutes for fossil fuels and optimize their use. Within our research various green solvents and biofuels, such as biodiesels, terpenes, ionic liquids, and deep eutectic solvents have been studied. Biodiesels are widely known substitutes for fossil fuels; they can be applied in diesel engines, pure or mixed with a petro-diesel in various proportions, without corrections in engine design [1]. Terpenes found 
a promising role as an alternative fuel for aviation transport where fuel of high energy density is required due to small volume-limited fuel tanks [2]. Ionic liquids have shown a great potential in CO2 absorption from air or exhaust gas. These salts are very attractive for industrial purposes, because of their specific properties, changed based on selected combination of anion and cation [3]. Further, for more efficient energy production and consumption, investigation on improving the properties of the heat transfer fluid was performed, adding nanoparticles to ethylene glycol (EG) [4]. The data on thermophysical properties of various chemical compounds and their mixtures under different conditions of pressure and temperature are essential for various processes. For example, the fuel injection and combustion in diesel engines are performed at high pressures and temperatures and are greatly influenced by the fuel’s density and viscosity [1]. 
Densities of sunflower oil biodiesels and their mixtures with diesel fuel, a group of terpenes and ionic liquids, and EG with caffeine were measured at temperatures in the range (298.15–413.15) K and at pressures up to 60 MPa [1-4]. The experimental data were successfully correlated using the modified Tammann–Tait equation. That enabled the calculation of the derived properties, such as the isothermal compressibility, the isobaric thermal expansivity, the internal pressure and the difference between the specific heat capacity at constant pressure and at constant volume.
PB  - Germany : University of Rostock
C3  - Book of abstracts - 10th Rostocker International Conference: “Technical Thermodynamics: Thermophysical Properties and Energy Systems” THERMAM 2021, 09-10 September 2021, Rostock, Germany
T1  - Thermodynamic and thermophysical properties for green compounds at high pressures
SP  - 139
EP  - 139
UR  - https://hdl.handle.net/21.15107/rcub_cer_7442
ER  - 

@conference{
author = "Zarić, Milana and Ivanis, Gorica I. and Simic, Zoran V. and Radović, Ivona and Kijevčanin, Mirjana",
year = "2021",
abstract = "The harmful impact of the fossil fuels consumption on the environment and their limited reserves have prompted a reaction from both researchers and government officials. New environmental protection measures have been adopted and the research for renewable energy sources is strongly supported. The goal is to find the renewable, non-toxic, biodegradable, environment-friendly substitutes for fossil fuels and optimize their use. Within our research various green solvents and biofuels, such as biodiesels, terpenes, ionic liquids, and deep eutectic solvents have been studied. Biodiesels are widely known substitutes for fossil fuels; they can be applied in diesel engines, pure or mixed with a petro-diesel in various proportions, without corrections in engine design [1]. Terpenes found 
a promising role as an alternative fuel for aviation transport where fuel of high energy density is required due to small volume-limited fuel tanks [2]. Ionic liquids have shown a great potential in CO2 absorption from air or exhaust gas. These salts are very attractive for industrial purposes, because of their specific properties, changed based on selected combination of anion and cation [3]. Further, for more efficient energy production and consumption, investigation on improving the properties of the heat transfer fluid was performed, adding nanoparticles to ethylene glycol (EG) [4]. The data on thermophysical properties of various chemical compounds and their mixtures under different conditions of pressure and temperature are essential for various processes. For example, the fuel injection and combustion in diesel engines are performed at high pressures and temperatures and are greatly influenced by the fuel’s density and viscosity [1]. 
Densities of sunflower oil biodiesels and their mixtures with diesel fuel, a group of terpenes and ionic liquids, and EG with caffeine were measured at temperatures in the range (298.15–413.15) K and at pressures up to 60 MPa [1-4]. The experimental data were successfully correlated using the modified Tammann–Tait equation. That enabled the calculation of the derived properties, such as the isothermal compressibility, the isobaric thermal expansivity, the internal pressure and the difference between the specific heat capacity at constant pressure and at constant volume.",
publisher = "Germany : University of Rostock",
journal = "Book of abstracts - 10th Rostocker International Conference: “Technical Thermodynamics: Thermophysical Properties and Energy Systems” THERMAM 2021, 09-10 September 2021, Rostock, Germany",
title = "Thermodynamic and thermophysical properties for green compounds at high pressures",
pages = "139-139",
url = "https://hdl.handle.net/21.15107/rcub_cer_7442"
}

Zarić, M., Ivanis, G. I., Simic, Z. V., Radović, I.,& Kijevčanin, M.. (2021). Thermodynamic and thermophysical properties for green compounds at high pressures. in Book of abstracts - 10th Rostocker International Conference: “Technical Thermodynamics: Thermophysical Properties and Energy Systems” THERMAM 2021, 09-10 September 2021, Rostock, Germany
Germany : University of Rostock., 139-139.
https://hdl.handle.net/21.15107/rcub_cer_7442

Zarić M, Ivanis GI, Simic ZV, Radović I, Kijevčanin M. Thermodynamic and thermophysical properties for green compounds at high pressures. in Book of abstracts - 10th Rostocker International Conference: “Technical Thermodynamics: Thermophysical Properties and Energy Systems” THERMAM 2021, 09-10 September 2021, Rostock, Germany. 2021;:139-139.
https://hdl.handle.net/21.15107/rcub_cer_7442 .

Zarić, Milana, Ivanis, Gorica I., Simic, Zoran V., Radović, Ivona, Kijevčanin, Mirjana, "Thermodynamic and thermophysical properties for green compounds at high pressures" in Book of abstracts - 10th Rostocker International Conference: “Technical Thermodynamics: Thermophysical Properties and Energy Systems” THERMAM 2021, 09-10 September 2021, Rostock, Germany (2021):139-139,
https://hdl.handle.net/21.15107/rcub_cer_7442 .

TY  - CONF
AU  - Radović, Ivona
AU  - Bikic, Sinisa M.
AU  - Zarić, Milana
AU  - Kijevčanin, Mirjana
AU  - Tot, Aleksandar
AU  - Popovic, Snezana
AU  - Borović, Teona Teodora
AU  - Vraneš, Milan B.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7444
AB  - Ethylene glycol is a well-known fluid that is recognized for its application in heat transfer processes [1]. In order to improve its characteristics and performances, adding other particles in the mixture of ethylene glycol and water, such as nanoparticles has been investigated [2]. A substance widespread available, easily distributed and cost effective is caffeine. Caffeine can be recycled from coffee or tea waste, which makes it profitable and sustainable. Literature data state that caffeine addition to ethylene glycol improves its properties as a heat transfer fluid, primarily due to higher heat capacities, higher system fluidity and lower viscosity [3]. This work investigates different thermodynamic properties of caffeine + ethylene glycol mixtures. Densities have been measured at high pressures from 
(0,1 – 60) MP and at the temperature range (20 - 140) ºC. All measurements were performed using an Anton Paar DMA 5000 HP density meter with a vibrating tube [4]. The obtained results were fitted by the modified Tammann-Tait equation and parameters were used to determine the isothermal compressibility coefficient, the coefficient of isobaric expansion, the internal pressure and the difference of specific heat capacity at constant pressure and constant volume. Experimental values and calculated thermodynamic parameters reported in this work will help in concluding whether the caffeine + ethylene glycol mixtures are good candidates as heat transfer fluids.
PB  - IFP Energies nouvelles
C3  - 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event
T1  - High pressure densities of ethylene glycol and caffeine mixtures
SP  - 261
EP  - 261
UR  - https://hdl.handle.net/21.15107/rcub_cer_7444
ER  - 

@conference{
author = "Radović, Ivona and Bikic, Sinisa M. and Zarić, Milana and Kijevčanin, Mirjana and Tot, Aleksandar and Popovic, Snezana and Borović, Teona Teodora and Vraneš, Milan B.",
year = "2021",
abstract = "Ethylene glycol is a well-known fluid that is recognized for its application in heat transfer processes [1]. In order to improve its characteristics and performances, adding other particles in the mixture of ethylene glycol and water, such as nanoparticles has been investigated [2]. A substance widespread available, easily distributed and cost effective is caffeine. Caffeine can be recycled from coffee or tea waste, which makes it profitable and sustainable. Literature data state that caffeine addition to ethylene glycol improves its properties as a heat transfer fluid, primarily due to higher heat capacities, higher system fluidity and lower viscosity [3]. This work investigates different thermodynamic properties of caffeine + ethylene glycol mixtures. Densities have been measured at high pressures from 
(0,1 – 60) MP and at the temperature range (20 - 140) ºC. All measurements were performed using an Anton Paar DMA 5000 HP density meter with a vibrating tube [4]. The obtained results were fitted by the modified Tammann-Tait equation and parameters were used to determine the isothermal compressibility coefficient, the coefficient of isobaric expansion, the internal pressure and the difference of specific heat capacity at constant pressure and constant volume. Experimental values and calculated thermodynamic parameters reported in this work will help in concluding whether the caffeine + ethylene glycol mixtures are good candidates as heat transfer fluids.",
publisher = "IFP Energies nouvelles",
journal = "31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event",
title = "High pressure densities of ethylene glycol and caffeine mixtures",
pages = "261-261",
url = "https://hdl.handle.net/21.15107/rcub_cer_7444"
}

Radović, I., Bikic, S. M., Zarić, M., Kijevčanin, M., Tot, A., Popovic, S., Borović, T. T.,& Vraneš, M. B.. (2021). High pressure densities of ethylene glycol and caffeine mixtures. in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event
IFP Energies nouvelles., 261-261.
https://hdl.handle.net/21.15107/rcub_cer_7444

Radović I, Bikic SM, Zarić M, Kijevčanin M, Tot A, Popovic S, Borović TT, Vraneš MB. High pressure densities of ethylene glycol and caffeine mixtures. in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event. 2021;:261-261.
https://hdl.handle.net/21.15107/rcub_cer_7444 .

Radović, Ivona, Bikic, Sinisa M., Zarić, Milana, Kijevčanin, Mirjana, Tot, Aleksandar, Popovic, Snezana, Borović, Teona Teodora, Vraneš, Milan B., "High pressure densities of ethylene glycol and caffeine mixtures" in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event (2021):261-261,
https://hdl.handle.net/21.15107/rcub_cer_7444 .

TY  - CONF
AU  - Zarić, Milana
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7443
AB  - Insight in different types of mixtures’ behavior (such as volumetric and transport 
properties, and related excess properties) has high importance [1]. These properties depend on the intermolecular interactions between molecules in liquid phase. The theoretical aspect can quantitatively and accurately model the non-covalent interactions using the quantum mechanical methods. In theoretical modeling of interaction energies, a benchmark study of quantum mechanical methods is an essential step [2]. So far, we have studied the interactions of double and single bonds and interactions between two double or two single 
bonds on a model system of 2-butene and n-butane molecules [3]. The results provide the insights of interactions at molecular level, offering an understanding of experimental measured properties of substances and mixtures with double bonds.
The aim of this work is to investigate experimental volumetric and transport properties and their deviations from ideal mixtures and use the computational modeling for analyzing the same effects on deviations at molecular level for the mixtures containing alcohols and hydrocarbons. The combination of experimental measurement and computational modeling is the future in predicting chemical processes in systems and mixtures, providing better and more complete information on properties and chemical processes.
PB  - IFP Energies nouvelles
C3  - 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event
T1  - Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems
SP  - 262
EP  - 262
UR  - https://hdl.handle.net/21.15107/rcub_cer_7443
ER  - 

@conference{
author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana",
year = "2021",
abstract = "Insight in different types of mixtures’ behavior (such as volumetric and transport 
properties, and related excess properties) has high importance [1]. These properties depend on the intermolecular interactions between molecules in liquid phase. The theoretical aspect can quantitatively and accurately model the non-covalent interactions using the quantum mechanical methods. In theoretical modeling of interaction energies, a benchmark study of quantum mechanical methods is an essential step [2]. So far, we have studied the interactions of double and single bonds and interactions between two double or two single 
bonds on a model system of 2-butene and n-butane molecules [3]. The results provide the insights of interactions at molecular level, offering an understanding of experimental measured properties of substances and mixtures with double bonds.
The aim of this work is to investigate experimental volumetric and transport properties and their deviations from ideal mixtures and use the computational modeling for analyzing the same effects on deviations at molecular level for the mixtures containing alcohols and hydrocarbons. The combination of experimental measurement and computational modeling is the future in predicting chemical processes in systems and mixtures, providing better and more complete information on properties and chemical processes.",
publisher = "IFP Energies nouvelles",
journal = "31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event",
title = "Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems",
pages = "262-262",
url = "https://hdl.handle.net/21.15107/rcub_cer_7443"
}

Zarić, M., Radović, I.,& Kijevčanin, M.. (2021). Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems. in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event
IFP Energies nouvelles., 262-262.
https://hdl.handle.net/21.15107/rcub_cer_7443

Zarić M, Radović I, Kijevčanin M. Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems. in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event. 2021;:262-262.
https://hdl.handle.net/21.15107/rcub_cer_7443 .

Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems" in 31st European Symposium on Applied Thermodynamics, Abstract Book, 5-9 July 2021, France, Virtual event (2021):262-262,
https://hdl.handle.net/21.15107/rcub_cer_7443 .

TY  - CONF
AU  - Grozdanić, Nikola
AU  - Zarić, Milana
AU  - Krupez, Bojana
AU  - Kijevčanin, Mirjana
AU  - Radović, Ivona
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7246
AB  - U cilju proučavanja termodinamičkih svojstava binarne smeše limonen + hloroform eksperimentalno su određene gustine (ρ), viskoznosti (η) i indeksi refrakcije (nD) za ovu smešu. Eksperimentalna merenja su rađena u opsegu temperatura od 288,15 do 323,15 K na atmosferskom pritisku, za ceo opseg udela. Na osnovu eksperimentalno dobijenih rezultata izračunate su vrednosti 
dopunske molarne zapremine VE, vrednosti promene viskoznosti ∆η i vrednosti promene indeksa refrakcije ∆nD. Za izvedene vrednosti rezultati su dobijeni fitovanjem Redlich-Kister polinomskom jednačinom. Na osnovu ovih rezultata izvedeni su zaključci o međumolekulskim interakcijama u limonen + hloroform binarnom sistemu. Vrednosti dopunske molarne zapremine, kao i vrednosti promene viskoznosti i indeksa refrakcije pokazuju pozitivno odstupanje u celom opsegu molskih udela. Povećanje dopunske molarne zapremine pokazuje da je pakovanje molekula u smeši manje efikasno nego u čistim komponentama.
AB  - In order to study the thermodynamic properties of the binary mixture limonene + chloroform, the densities (ρ), viscosities (η) and refractive indices (nD) for this mixture were experimentally determined. Experimental measurements were performed in the temperature range from 288.15 K to 323.15 K at atmospheric pressure, for the entire range of composition. Based on the experimental results, the values of excess molar volume VE, the viscosity deviation ∆η and the refractive index deviation ∆nD were calculated. Additionally, the excess molar volume and viscosity and refractive indecies deviations were fitted with the Redlich-Kister polynomial equation. Based on these results, conclusions can be made on intermolecular interactions in the limonene + chloroform 
binary system. Values of excess molar volume, viscosity and refractive index deviations have shown a postive non-ideal behavior in the entire composition range. An increase in the values of exces molar volume indicates that the packaging of the molecules in the mixture is less efficient than in the pure components.
PB  - Belgrade : Serbian Chemical Society
C3  - Kratki izvodi radova, Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac / Book of abstracts, Proceedings - 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia
T1  - Termodinamička svojstva i modelovanje međumolekulske interakcije  dvokomponentne smeše limonena i hloroforma
T1  - Thermodynamic properties and modeling intermolecular interaction of binary  mixture of limonene and chloroform
SP  - 115
EP  - 120
UR  - https://hdl.handle.net/21.15107/rcub_cer_7246
ER  - 

@conference{
author = "Grozdanić, Nikola and Zarić, Milana and Krupez, Bojana and Kijevčanin, Mirjana and Radović, Ivona",
year = "2021",
abstract = "U cilju proučavanja termodinamičkih svojstava binarne smeše limonen + hloroform eksperimentalno su određene gustine (ρ), viskoznosti (η) i indeksi refrakcije (nD) za ovu smešu. Eksperimentalna merenja su rađena u opsegu temperatura od 288,15 do 323,15 K na atmosferskom pritisku, za ceo opseg udela. Na osnovu eksperimentalno dobijenih rezultata izračunate su vrednosti 
dopunske molarne zapremine VE, vrednosti promene viskoznosti ∆η i vrednosti promene indeksa refrakcije ∆nD. Za izvedene vrednosti rezultati su dobijeni fitovanjem Redlich-Kister polinomskom jednačinom. Na osnovu ovih rezultata izvedeni su zaključci o međumolekulskim interakcijama u limonen + hloroform binarnom sistemu. Vrednosti dopunske molarne zapremine, kao i vrednosti promene viskoznosti i indeksa refrakcije pokazuju pozitivno odstupanje u celom opsegu molskih udela. Povećanje dopunske molarne zapremine pokazuje da je pakovanje molekula u smeši manje efikasno nego u čistim komponentama., In order to study the thermodynamic properties of the binary mixture limonene + chloroform, the densities (ρ), viscosities (η) and refractive indices (nD) for this mixture were experimentally determined. Experimental measurements were performed in the temperature range from 288.15 K to 323.15 K at atmospheric pressure, for the entire range of composition. Based on the experimental results, the values of excess molar volume VE, the viscosity deviation ∆η and the refractive index deviation ∆nD were calculated. Additionally, the excess molar volume and viscosity and refractive indecies deviations were fitted with the Redlich-Kister polynomial equation. Based on these results, conclusions can be made on intermolecular interactions in the limonene + chloroform 
binary system. Values of excess molar volume, viscosity and refractive index deviations have shown a postive non-ideal behavior in the entire composition range. An increase in the values of exces molar volume indicates that the packaging of the molecules in the mixture is less efficient than in the pure components.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Kratki izvodi radova, Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac / Book of abstracts, Proceedings - 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia",
title = "Termodinamička svojstva i modelovanje međumolekulske interakcije  dvokomponentne smeše limonena i hloroforma, Thermodynamic properties and modeling intermolecular interaction of binary  mixture of limonene and chloroform",
pages = "115-120",
url = "https://hdl.handle.net/21.15107/rcub_cer_7246"
}

Grozdanić, N., Zarić, M., Krupez, B., Kijevčanin, M.,& Radović, I.. (2021). Termodinamička svojstva i modelovanje međumolekulske interakcije  dvokomponentne smeše limonena i hloroforma. in Kratki izvodi radova, Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac / Book of abstracts, Proceedings - 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia
Belgrade : Serbian Chemical Society., 115-120.
https://hdl.handle.net/21.15107/rcub_cer_7246

Grozdanić N, Zarić M, Krupez B, Kijevčanin M, Radović I. Termodinamička svojstva i modelovanje međumolekulske interakcije  dvokomponentne smeše limonena i hloroforma. in Kratki izvodi radova, Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac / Book of abstracts, Proceedings - 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia. 2021;:115-120.
https://hdl.handle.net/21.15107/rcub_cer_7246 .

Grozdanić, Nikola, Zarić, Milana, Krupez, Bojana, Kijevčanin, Mirjana, Radović, Ivona, "Termodinamička svojstva i modelovanje međumolekulske interakcije  dvokomponentne smeše limonena i hloroforma" in Kratki izvodi radova, Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac / Book of abstracts, Proceedings - 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia (2021):115-120,
https://hdl.handle.net/21.15107/rcub_cer_7246 .

TY  - JOUR
AU  - Vraneš, Milan B.
AU  - Radović, Ivona
AU  - Bikić, Siniša M.
AU  - Tot, Aleksandar
AU  - Kijevčanin, Mirjana
AU  - Zarić, Milana
AU  - Borović, Teona Teodora
AU  - Papović, Snežana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4485
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 (Vϕ), apparent molar volume at infinite dilution (Vϕo), Masson's experimental slope (Sv), limiting apparent molar expansibility, (Eϕo), viscosity B-coefficient, thermodynamical parameters of viscous flow and molar refractions (Rm) 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.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence
VL  - 333
IS  - 0167-7322
IS  - 1873-3166
SP  - 115918
DO  - 10.1016/j.molliq.2021.115918
ER  - 

@article{
author = "Vraneš, Milan B. and Radović, Ivona and Bikić, Siniša M. and Tot, Aleksandar and Kijevčanin, Mirjana and Zarić, Milana and Borović, Teona Teodora and Papović, Snežana",
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 (Vϕ), apparent molar volume at infinite dilution (Vϕo), Masson's experimental slope (Sv), limiting apparent molar expansibility, (Eϕo), viscosity B-coefficient, thermodynamical parameters of viscous flow and molar refractions (Rm) 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.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence",
volume = "333",
number = "0167-7322, 1873-3166",
pages = "115918",
doi = "10.1016/j.molliq.2021.115918"
}

Vraneš, M. B., Radović, I., Bikić, S. M., Tot, A., Kijevčanin, M., Zarić, M., Borović, T. T.,& Papović, S.. (2021). Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence. in Journal of Molecular Liquids
Elsevier., 333(0167-7322), 115918.
https://doi.org/10.1016/j.molliq.2021.115918

Vraneš MB, Radović I, Bikić SM, Tot A, Kijevčanin M, Zarić M, Borović TT, Papović S. Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence. in Journal of Molecular Liquids. 2021;333(0167-7322):115918.
doi:10.1016/j.molliq.2021.115918 .

Vraneš, Milan B., Radović, Ivona, Bikić, Siniša M., Tot, Aleksandar, Kijevčanin, Mirjana, Zarić, Milana, Borović, Teona Teodora, Papović, Snežana, "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence" in Journal of Molecular Liquids, 333, no. 0167-7322 (2021):115918,
https://doi.org/10.1016/j.molliq.2021.115918 . .

TY  - DATA
AU  - Vraneš, Milan B.
AU  - Radović, Ivona
AU  - Bikić, Siniša M.
AU  - Tot, Aleksandar
AU  - Kijevčanin, Mirjana
AU  - Zarić, Milana
AU  - Borović, Teona Teodora
AU  - Papović, Snežana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4486
AB  - The tabular values and graphical representations of measured densities of caffeine+ethylene glycol solutions along with derived properties (thermal expansion coefficients, apparent and partial molar volumes and limiting molar expansibility) and used equations. The tabulated values of measured viscosities of solutions, the calculated thermodynamic parameters and the values of shear rate and shear stress.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4486
ER  - 

@misc{
author = "Vraneš, Milan B. and Radović, Ivona and Bikić, Siniša M. and Tot, Aleksandar and Kijevčanin, Mirjana and Zarić, Milana and Borović, Teona Teodora and Papović, Snežana",
year = "2021",
abstract = "The tabular values and graphical representations of measured densities of caffeine+ethylene glycol solutions along with derived properties (thermal expansion coefficients, apparent and partial molar volumes and limiting molar expansibility) and used equations. The tabulated values of measured viscosities of solutions, the calculated thermodynamic parameters and the values of shear rate and shear stress.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4486"
}

Vraneš, M. B., Radović, I., Bikić, S. M., Tot, A., Kijevčanin, M., Zarić, M., Borović, T. T.,& Papović, S.. (2021). Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence". in Journal of Molecular Liquids
Elsevier..
https://hdl.handle.net/21.15107/rcub_cer_4486

Vraneš MB, Radović I, Bikić SM, Tot A, Kijevčanin M, Zarić M, Borović TT, Papović S. Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence". in Journal of Molecular Liquids. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4486 .

Vraneš, Milan B., Radović, Ivona, Bikić, Siniša M., Tot, Aleksandar, Kijevčanin, Mirjana, Zarić, Milana, Borović, Teona Teodora, Papović, Snežana, "Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence"" in Journal of Molecular Liquids (2021),
https://hdl.handle.net/21.15107/rcub_cer_4486 .

TY  - JOUR
AU  - Ilić-Pajić, Jovana
AU  - Ivaniš, Gorica
AU  - Radović, Ivona
AU  - Grujić, Aleksandar
AU  - Stajić-Trošić, Jasna
AU  - Stijepović, Mirko Z.
AU  - Kijevčanin, Mirjana
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3784
AB  - In order to reduce negative influence of fossil fuels on environment, use of various renewable resources is highly promoted. Terpenes, naturally occurring in plants, can be added to petroleum fuel as its substitute up to a certain share. Thermodynamic properties of a fuel under high pressure and moderate temperature conditions are of significant importance for engine efficiency. This work reports density measurements of pure p-cymene, α-pinene, limonene and citral at temperatures (293.15–413.15) K and pressures (0.1–60) MPa, applying an Anton Paar DMA HP measuring cell. Density data were fitted by modified Tammann-Tait equation where the absolute average percentage deviation between measured and calculated densities was about 0.010%. The obtained parameters were used to estimate the isothermal compressibility, the isobaric thermal expansion coefficient, the internal pressure, and the difference between specific heat capacity at constant pressure and at constant volume. For examined compounds, all thermodynamic properties, except the internal pressure, decrease with pressure rise along an isotherm and increase as temperature increases at a constant pressure. The intersection point of isotherms for the isobaric thermal expansion coefficient for pure citral was registered at pressure 47 MPa, while for other analyzed terpenes the intersection point is above 60 MPa, outside the measurements pressure range.
PB  - Elsevier
T2  - The Journal of Chemical Thermodynamics
T1  - Experimental densities and derived thermodynamic properties of pure p-cymene, α-pinene, limonene and citral under high pressure conditions
VL  - 144
SP  - 106065
DO  - 10.1016/j.jct.2020.106065
ER  - 

@article{
author = "Ilić-Pajić, Jovana and Ivaniš, Gorica and Radović, Ivona and Grujić, Aleksandar and Stajić-Trošić, Jasna and Stijepović, Mirko Z. and Kijevčanin, Mirjana",
year = "2020",
abstract = "In order to reduce negative influence of fossil fuels on environment, use of various renewable resources is highly promoted. Terpenes, naturally occurring in plants, can be added to petroleum fuel as its substitute up to a certain share. Thermodynamic properties of a fuel under high pressure and moderate temperature conditions are of significant importance for engine efficiency. This work reports density measurements of pure p-cymene, α-pinene, limonene and citral at temperatures (293.15–413.15) K and pressures (0.1–60) MPa, applying an Anton Paar DMA HP measuring cell. Density data were fitted by modified Tammann-Tait equation where the absolute average percentage deviation between measured and calculated densities was about 0.010%. The obtained parameters were used to estimate the isothermal compressibility, the isobaric thermal expansion coefficient, the internal pressure, and the difference between specific heat capacity at constant pressure and at constant volume. For examined compounds, all thermodynamic properties, except the internal pressure, decrease with pressure rise along an isotherm and increase as temperature increases at a constant pressure. The intersection point of isotherms for the isobaric thermal expansion coefficient for pure citral was registered at pressure 47 MPa, while for other analyzed terpenes the intersection point is above 60 MPa, outside the measurements pressure range.",
publisher = "Elsevier",
journal = "The Journal of Chemical Thermodynamics",
title = "Experimental densities and derived thermodynamic properties of pure p-cymene, α-pinene, limonene and citral under high pressure conditions",
volume = "144",
pages = "106065",
doi = "10.1016/j.jct.2020.106065"
}

Ilić-Pajić, J., Ivaniš, G., Radović, I., Grujić, A., Stajić-Trošić, J., Stijepović, M. Z.,& Kijevčanin, M.. (2020). Experimental densities and derived thermodynamic properties of pure p-cymene, α-pinene, limonene and citral under high pressure conditions. in The Journal of Chemical Thermodynamics
Elsevier., 144, 106065.
https://doi.org/10.1016/j.jct.2020.106065

Ilić-Pajić J, Ivaniš G, Radović I, Grujić A, Stajić-Trošić J, Stijepović MZ, Kijevčanin M. Experimental densities and derived thermodynamic properties of pure p-cymene, α-pinene, limonene and citral under high pressure conditions. in The Journal of Chemical Thermodynamics. 2020;144:106065.
doi:10.1016/j.jct.2020.106065 .

Ilić-Pajić, Jovana, Ivaniš, Gorica, Radović, Ivona, Grujić, Aleksandar, Stajić-Trošić, Jasna, Stijepović, Mirko Z., Kijevčanin, Mirjana, "Experimental densities and derived thermodynamic properties of pure p-cymene, α-pinene, limonene and citral under high pressure conditions" in The Journal of Chemical Thermodynamics, 144 (2020):106065,
https://doi.org/10.1016/j.jct.2020.106065 . .

TY  - JOUR
AU  - Zarić, Milana
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3435
AB  - Thermodynamic properties (density, viscosity, refractive index and speed of sound) of pure substances cis-3-hexen-1-ol, 1-hexanol and n-hexane and their binary systems cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane were measured. All measurements are reported in the range (288.15 to 318.15) K at seven temperatures and at atmospheric pressure. Excess molar volume (VE), viscosity deviation (Δη), refractive index deviation (ΔnD) and speed of sound deviation (Δu) were calculated based on the experimental data. Derivate properties were fitted using Redlich-Kister equation. Additionally, for analyzing the molecular interaction, the FT-IR spectroscopy and quantum chemical calculations were performed. The results show differences in viscosity deviation between cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane mixtures, indicating some specific role of double bonds in properties of the mixtures. The FT-IR spectra indicate change in double bond frequency between pure cis-3-hexen-1-ol and mixture of cis-3-hexen-1-ol + n-hexane, and quantum chemical calculations confirmed the possibility of double bond influence on the properties of the mixtures.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations
VL  - 303
SP  - 112486
DO  - 10.1016/j.molliq.2020.112486
ER  - 

@article{
author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana",
year = "2020",
abstract = "Thermodynamic properties (density, viscosity, refractive index and speed of sound) of pure substances cis-3-hexen-1-ol, 1-hexanol and n-hexane and their binary systems cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane were measured. All measurements are reported in the range (288.15 to 318.15) K at seven temperatures and at atmospheric pressure. Excess molar volume (VE), viscosity deviation (Δη), refractive index deviation (ΔnD) and speed of sound deviation (Δu) were calculated based on the experimental data. Derivate properties were fitted using Redlich-Kister equation. Additionally, for analyzing the molecular interaction, the FT-IR spectroscopy and quantum chemical calculations were performed. The results show differences in viscosity deviation between cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane mixtures, indicating some specific role of double bonds in properties of the mixtures. The FT-IR spectra indicate change in double bond frequency between pure cis-3-hexen-1-ol and mixture of cis-3-hexen-1-ol + n-hexane, and quantum chemical calculations confirmed the possibility of double bond influence on the properties of the mixtures.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations",
volume = "303",
pages = "112486",
doi = "10.1016/j.molliq.2020.112486"
}

Zarić, M., Radović, I.,& Kijevčanin, M.. (2020). Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations. in Journal of Molecular Liquids
Elsevier., 303, 112486.
https://doi.org/10.1016/j.molliq.2020.112486

Zarić M, Radović I, Kijevčanin M. Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations. in Journal of Molecular Liquids. 2020;303:112486.
doi:10.1016/j.molliq.2020.112486 .

Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations" in Journal of Molecular Liquids, 303 (2020):112486,
https://doi.org/10.1016/j.molliq.2020.112486 . .

TY  - CONF
AU  - Zarić, Milana
AU  - Imhof, Petra
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2019
UR  - https://www.shd.org.rs/index.php/abstracts-56
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3290
AB  - Experimental and theoretical methods were used to study two mixtures, 1-hexanol with n-hexane and cis-3-hexen-1-ol with n-hexane. The experimental technics were used to determine excess molar volume and viscosity deviations in the temperature range from 288.15K to 318.15K. The data of excess molar volume indicate similar behavior of the two alcohols, 1-hexanol and cis-3-hexen-1-ol in mixtures with n-hexane. The experimental data are in accordance with molecular dynamics simulation of these mixtures, showing similar number of hydrogen bonds in the two mixtures. The experimental data of viscosity deviations show difference of the two mixtures, where the deviation is significantly larger for cis-3-hexen-1-ol and n-hexane mixture, indicating stronger interactions within cis-3-hexen-1-ol and n-hexane binary mixture. These experimental data are in accordance with quantum chemical calculations on interactions energies. Namely, calculated interaction energies show that interaction between single and double bonds are stronger, than interactions between two single bonds.
AB  - Eksperimentalne i teorijske metode korišćene su za proučavanje dve smeše, 1-heksanola sa n-heksanom i cis-3-heksen-1-ola sa n-heksanom. Eksperimentalne tehnike su korišćene za određivanje dopunskih zapremina i promene viskoznosti za temperaturni opseg od 288.15K do 318.15K. Podaci o dopunskoj molarnoj zapremini ukazuje na slično ponašanje dva alkohola, 1-heksanola i cis-3-heksen-1-ola u smešama sa n-heksanom. Eksperimentalni podaci su u skladu sa simulacijom molekularne dinamike ovih smeša, pokazujući sličan broj vodoničnih veza u dve smeše. Eksperimentalni podaci o promeni viskoznosti pokazuju značajnu razliku između dve smeše, odstupanje je značajno veće za smešu cis-3-heksen-1-ol i n-heksan, što ukazuje na jaču interakciju u binarnoj smeši cis-3-heksen-1-ola i nheksana. Ovi eksperimentalni podaci su u skladu sa kvantno-hemijskim proračunima energija interakcija na molekulskom nivou. Naime, izračunate energije interakcije pokazuju da je interakcija između jednostrukih i dvostrukih veza jača, nego interakcija između dve jednostruke veze.
PB  - Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd
C3  - 56th Meeting of the Serbian chemical Society - Book of Abstracts / 56. Savetovanje Srpskog hemijskog društva - Kratki izvodi radova, Niš 7-8.9. 2019.
T1  - Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems
T1  - Eksperimentalna merenja i teorijske simulacije binarnih sistema alkohola i ugljovodonika
SP  - 32
UR  - https://hdl.handle.net/21.15107/rcub_cer_3290
ER  - 

@conference{
author = "Zarić, Milana and Imhof, Petra and Radović, Ivona and Kijevčanin, Mirjana",
year = "2019",
abstract = "Experimental and theoretical methods were used to study two mixtures, 1-hexanol with n-hexane and cis-3-hexen-1-ol with n-hexane. The experimental technics were used to determine excess molar volume and viscosity deviations in the temperature range from 288.15K to 318.15K. The data of excess molar volume indicate similar behavior of the two alcohols, 1-hexanol and cis-3-hexen-1-ol in mixtures with n-hexane. The experimental data are in accordance with molecular dynamics simulation of these mixtures, showing similar number of hydrogen bonds in the two mixtures. The experimental data of viscosity deviations show difference of the two mixtures, where the deviation is significantly larger for cis-3-hexen-1-ol and n-hexane mixture, indicating stronger interactions within cis-3-hexen-1-ol and n-hexane binary mixture. These experimental data are in accordance with quantum chemical calculations on interactions energies. Namely, calculated interaction energies show that interaction between single and double bonds are stronger, than interactions between two single bonds., Eksperimentalne i teorijske metode korišćene su za proučavanje dve smeše, 1-heksanola sa n-heksanom i cis-3-heksen-1-ola sa n-heksanom. Eksperimentalne tehnike su korišćene za određivanje dopunskih zapremina i promene viskoznosti za temperaturni opseg od 288.15K do 318.15K. Podaci o dopunskoj molarnoj zapremini ukazuje na slično ponašanje dva alkohola, 1-heksanola i cis-3-heksen-1-ola u smešama sa n-heksanom. Eksperimentalni podaci su u skladu sa simulacijom molekularne dinamike ovih smeša, pokazujući sličan broj vodoničnih veza u dve smeše. Eksperimentalni podaci o promeni viskoznosti pokazuju značajnu razliku između dve smeše, odstupanje je značajno veće za smešu cis-3-heksen-1-ol i n-heksan, što ukazuje na jaču interakciju u binarnoj smeši cis-3-heksen-1-ola i nheksana. Ovi eksperimentalni podaci su u skladu sa kvantno-hemijskim proračunima energija interakcija na molekulskom nivou. Naime, izračunate energije interakcije pokazuju da je interakcija između jednostrukih i dvostrukih veza jača, nego interakcija između dve jednostruke veze.",
publisher = "Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd",
journal = "56th Meeting of the Serbian chemical Society - Book of Abstracts / 56. Savetovanje Srpskog hemijskog društva - Kratki izvodi radova, Niš 7-8.9. 2019.",
title = "Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems, Eksperimentalna merenja i teorijske simulacije binarnih sistema alkohola i ugljovodonika",
pages = "32",
url = "https://hdl.handle.net/21.15107/rcub_cer_3290"
}

Zarić, M., Imhof, P., Radović, I.,& Kijevčanin, M.. (2019). Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems. in 56th Meeting of the Serbian chemical Society - Book of Abstracts / 56. Savetovanje Srpskog hemijskog društva - Kratki izvodi radova, Niš 7-8.9. 2019.
Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd., 32.
https://hdl.handle.net/21.15107/rcub_cer_3290

Zarić M, Imhof P, Radović I, Kijevčanin M. Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems. in 56th Meeting of the Serbian chemical Society - Book of Abstracts / 56. Savetovanje Srpskog hemijskog društva - Kratki izvodi radova, Niš 7-8.9. 2019.. 2019;:32.
https://hdl.handle.net/21.15107/rcub_cer_3290 .

Zarić, Milana, Imhof, Petra, Radović, Ivona, Kijevčanin, Mirjana, "Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems" in 56th Meeting of the Serbian chemical Society - Book of Abstracts / 56. Savetovanje Srpskog hemijskog društva - Kratki izvodi radova, Niš 7-8.9. 2019. (2019):32,
https://hdl.handle.net/21.15107/rcub_cer_3290 .

TY  - CONF
AU  - Zarić, Milana
AU  - Imhof, Petra
AU  - Radović, Ivona
AU  - Kijevčanin, Mirjana
PY  - 2019
UR  - https://www.shd.org.rs/index.php/proceedings-56
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3291
AB  - Experimental and theoretical methods were used to study two mixtures, 1-hexanol with nhexane and cis-3-hexen-1-ol with n-hexane. The experimental technics were used to determine excess molar volume and viscosity deviations in the temperature range from 288.15K to 318.15K. The data of excess molar volume indicate similar behavior of the two alcohols, 1-hexanol and cis-3-hexen-1-ol in mixtures with n-hexane. The experimental data are in accordance with molecular dynamics simulation of these mixtures, showing similar number of hydrogen bonds in the two mixtures. The experimental data of viscosity deviations show difference of the two mixtures, where the deviation is significantly larger for cis-3- hexen-1-ol and n-hexane mixture, indicating stronger interactions within cis-3-hexen-1-ol and n-hexane binary mixture. These experimental data are in accordance with quantum chemical calculations on interactions energies. Namely, calculated interaction energies show that interaction between single and double bonds are stronger, than interactions between two single bonds.
AB  - Eksperimentalne i teorijske metode korišćene su za proučavanje dve smeše, 1-heksanola sa n-heksanom i cis-3-heksen-1-ola sa n-heksanom. Eksperimentalne tehnike su korišćene za određivanje dopunskih zapremina i promene viskoznosti za temperaturni opseg od 288.15K do 318.15K. Podaci o dopunskoj molarnoj zapremini ukazuje na slično ponašanje dva alkohola, 1-heksanola i cis-3-heksen-1-ola u smešama sa n-heksanom. Eksperimentalni podaci su u skladu sa simulacijom molekularne dinamike ovih smeša, pokazujući sličan broj vodoničnih veza u dve smeše. Eksperimentalni podaci o promeni viskoznosti pokazuju značajnu razliku između dve smeše, odstupanje je značajno veće za smešu cis-3-heksen-1- ol i n-heksan, što ukazuje na jaču interakciju u binarnoj smeši cis-3-heksen-1-ola i nheksana. Ovi eksperimentalni podaci su u skladu sa kvantno-hemijskim proračunima energija interakcija na molekulskom nivou. Naime, izračunate energije interakcije pokazuju da je interakcija između jednostrukih i dvostrukih veza jača, nego interakcija između dve jednostruke veze.
PB  - Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd
C3  - 56th Meeting of the Serbian chemical Society - Proceedings / 56. Savetovanje Srpskog hemijskog društva - Knjiga radova, Niš 7-8.9. 2019.
T1  - Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems
T1  - Eksperimentalna merenja i teorijske simulacije binarnih sistema alkohola i ugljovodonika
SP  - 38
UR  - https://hdl.handle.net/21.15107/rcub_cer_3291
ER  - 

@conference{
author = "Zarić, Milana and Imhof, Petra and Radović, Ivona and Kijevčanin, Mirjana",
year = "2019",
abstract = "Experimental and theoretical methods were used to study two mixtures, 1-hexanol with nhexane and cis-3-hexen-1-ol with n-hexane. The experimental technics were used to determine excess molar volume and viscosity deviations in the temperature range from 288.15K to 318.15K. The data of excess molar volume indicate similar behavior of the two alcohols, 1-hexanol and cis-3-hexen-1-ol in mixtures with n-hexane. The experimental data are in accordance with molecular dynamics simulation of these mixtures, showing similar number of hydrogen bonds in the two mixtures. The experimental data of viscosity deviations show difference of the two mixtures, where the deviation is significantly larger for cis-3- hexen-1-ol and n-hexane mixture, indicating stronger interactions within cis-3-hexen-1-ol and n-hexane binary mixture. These experimental data are in accordance with quantum chemical calculations on interactions energies. Namely, calculated interaction energies show that interaction between single and double bonds are stronger, than interactions between two single bonds., Eksperimentalne i teorijske metode korišćene su za proučavanje dve smeše, 1-heksanola sa n-heksanom i cis-3-heksen-1-ola sa n-heksanom. Eksperimentalne tehnike su korišćene za određivanje dopunskih zapremina i promene viskoznosti za temperaturni opseg od 288.15K do 318.15K. Podaci o dopunskoj molarnoj zapremini ukazuje na slično ponašanje dva alkohola, 1-heksanola i cis-3-heksen-1-ola u smešama sa n-heksanom. Eksperimentalni podaci su u skladu sa simulacijom molekularne dinamike ovih smeša, pokazujući sličan broj vodoničnih veza u dve smeše. Eksperimentalni podaci o promeni viskoznosti pokazuju značajnu razliku između dve smeše, odstupanje je značajno veće za smešu cis-3-heksen-1- ol i n-heksan, što ukazuje na jaču interakciju u binarnoj smeši cis-3-heksen-1-ola i nheksana. Ovi eksperimentalni podaci su u skladu sa kvantno-hemijskim proračunima energija interakcija na molekulskom nivou. Naime, izračunate energije interakcije pokazuju da je interakcija između jednostrukih i dvostrukih veza jača, nego interakcija između dve jednostruke veze.",
publisher = "Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd",
journal = "56th Meeting of the Serbian chemical Society - Proceedings / 56. Savetovanje Srpskog hemijskog društva - Knjiga radova, Niš 7-8.9. 2019.",
title = "Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems, Eksperimentalna merenja i teorijske simulacije binarnih sistema alkohola i ugljovodonika",
pages = "38",
url = "https://hdl.handle.net/21.15107/rcub_cer_3291"
}

Zarić, M., Imhof, P., Radović, I.,& Kijevčanin, M.. (2019). Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems. in 56th Meeting of the Serbian chemical Society - Proceedings / 56. Savetovanje Srpskog hemijskog društva - Knjiga radova, Niš 7-8.9. 2019.
Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd., 38.
https://hdl.handle.net/21.15107/rcub_cer_3291

Zarić M, Imhof P, Radović I, Kijevčanin M. Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems. in 56th Meeting of the Serbian chemical Society - Proceedings / 56. Savetovanje Srpskog hemijskog društva - Knjiga radova, Niš 7-8.9. 2019.. 2019;:38.
https://hdl.handle.net/21.15107/rcub_cer_3291 .

Zarić, Milana, Imhof, Petra, Radović, Ivona, Kijevčanin, Mirjana, "Experimental measurements and theoretical simulations of alcohol and hydrocarbon binary systems" in 56th Meeting of the Serbian chemical Society - Proceedings / 56. Savetovanje Srpskog hemijskog društva - Knjiga radova, Niš 7-8.9. 2019. (2019):38,
https://hdl.handle.net/21.15107/rcub_cer_3291 .

TY  - JOUR
AU  - Ilić-Pajić, Jovana
AU  - Stijepović, Mirko Z.
AU  - Ivaniš, Gorica
AU  - Radović, Ivona
AU  - Stajić-Trošić, Jasna
AU  - Kijevčanin, Mirjana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2334
AB  - SAFT equations of state have been widely used for the determination of different thermo-physical and phase equilibria properties. In order to use these equations as predictive models it is necessary to calculate the model parameters. In this work CK-SAFT and PC-SAFT equations of state were applied for the correlation of pure compounds densities in the wide ranges of temperature and pressure (288.15-413.15 K and 0.1-60 MPa, respectively). The calculations of densities for n-hexane, n-heptane, n-octane, toluene, dichloromethane and ethanol, under high pressure conditions, were performed with the new sets of parameters determined in this paper by CK-SAFT and PC-SAFT. Very good agreement between experimental and calculated density values was achieved, having absolute average percentage deviations lower than 0.5 %.
AB  - SAFT једначине стања се веома често користе за одређивање различитих термофизичких својстава, као и у описивању различитих равнотежа фаза. Да би се ови модели могли користити у предвиђању термодинамичких величина неопходно је претходно одредити параметре модела. У овом раду су коришћене CK-SAFT и PC-SAFT једначине
стања за одређивање густина чистих компонената у широком опсегу температура и притисака (288,15–413,15 K, односно 0,1–60 MPa). Прорачун густина n-хексана, n-хептана,
n-октана, толуена, дихлорметана и етанола је извршен на високим притисцима са сетовима параметара одређених у овом раду помоћу наведених CK-SAFT и PC-SAFT модела. 
Коришћењем добијених параметара постигнути су веома добри резултати са апсолутним средњим процентуалним грешкама мањим од 0,5 %.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Modelling of pure components high pressures densities using CK-SAFT and PC-SAFT equations
T1  - Моделовање густина чистих компонената на високим притисцима применом ck-saft и pc-saft једначина стања
VL  - 83
IS  - 3
SP  - 331
EP  - 343
DO  - 10.2298/JSC170613096P
ER  - 

@article{
author = "Ilić-Pajić, Jovana and Stijepović, Mirko Z. and Ivaniš, Gorica and Radović, Ivona and Stajić-Trošić, Jasna and Kijevčanin, Mirjana",
year = "2018",
abstract = "SAFT equations of state have been widely used for the determination of different thermo-physical and phase equilibria properties. In order to use these equations as predictive models it is necessary to calculate the model parameters. In this work CK-SAFT and PC-SAFT equations of state were applied for the correlation of pure compounds densities in the wide ranges of temperature and pressure (288.15-413.15 K and 0.1-60 MPa, respectively). The calculations of densities for n-hexane, n-heptane, n-octane, toluene, dichloromethane and ethanol, under high pressure conditions, were performed with the new sets of parameters determined in this paper by CK-SAFT and PC-SAFT. Very good agreement between experimental and calculated density values was achieved, having absolute average percentage deviations lower than 0.5 %., SAFT једначине стања се веома често користе за одређивање различитих термофизичких својстава, као и у описивању различитих равнотежа фаза. Да би се ови модели могли користити у предвиђању термодинамичких величина неопходно је претходно одредити параметре модела. У овом раду су коришћене CK-SAFT и PC-SAFT једначине
стања за одређивање густина чистих компонената у широком опсегу температура и притисака (288,15–413,15 K, односно 0,1–60 MPa). Прорачун густина n-хексана, n-хептана,
n-октана, толуена, дихлорметана и етанола је извршен на високим притисцима са сетовима параметара одређених у овом раду помоћу наведених CK-SAFT и PC-SAFT модела. 
Коришћењем добијених параметара постигнути су веома добри резултати са апсолутним средњим процентуалним грешкама мањим од 0,5 %.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Modelling of pure components high pressures densities using CK-SAFT and PC-SAFT equations, Моделовање густина чистих компонената на високим притисцима применом ck-saft и pc-saft једначина стања",
volume = "83",
number = "3",
pages = "331-343",
doi = "10.2298/JSC170613096P"
}

Ilić-Pajić, J., Stijepović, M. Z., Ivaniš, G., Radović, I., Stajić-Trošić, J.,& Kijevčanin, M.. (2018). Modelling of pure components high pressures densities using CK-SAFT and PC-SAFT equations. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 83(3), 331-343.
https://doi.org/10.2298/JSC170613096P

Ilić-Pajić J, Stijepović MZ, Ivaniš G, Radović I, Stajić-Trošić J, Kijevčanin M. Modelling of pure components high pressures densities using CK-SAFT and PC-SAFT equations. in Journal of the Serbian Chemical Society. 2018;83(3):331-343.
doi:10.2298/JSC170613096P .

Ilić-Pajić, Jovana, Stijepović, Mirko Z., Ivaniš, Gorica, Radović, Ivona, Stajić-Trošić, Jasna, Kijevčanin, Mirjana, "Modelling of pure components high pressures densities using CK-SAFT and PC-SAFT equations" in Journal of the Serbian Chemical Society, 83, no. 3 (2018):331-343,
https://doi.org/10.2298/JSC170613096P . .

TY  - JOUR
AU  - Zarić, Milana
AU  - Stijepović, Mirko Z.
AU  - Linke, Patrick
AU  - Stajić-Trošić, Jasna
AU  - Bugarski, Branko
AU  - Kijevčanin, Mirjana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2235
AB  - In order to reduce the usage of fossil fuels in industrial sectors by meeting the requirements of production processes, new heat integration and heat recovery approaches are developed. The goal of this study is to develop an approach to increase energy efficiency of an industrial zone by recovering and reusing waste heat via indirect heat integration. Industrial zones usually consist of multiple independent plants, where each plant is supplied by an independent utility system, as a decentralized system. In this study, a new approach is developed to target minimum energy requirements where an industrial zone would be supplied by a centralized utility system instead of decentralized utility system. The approach assumes that all process plants in an industrial zone are linked through the central utility system. This method is formulated as a linear programming problem (LP). Moreover, the proposed method may be used for decision making related to energy integration strategy of an industrial zone. In addition, the proposed method was applied on a case study. The results revealed that saving of fossil fuel could be achieved.
PB  - Association of the Chemical Engineers of Serbia
T2  - Chemical Industry and Chemical Engineering Quarterly / CICEQ
T1  - Targeting heat recovery and reuse in industrial zone
VL  - 23
IS  - 1
SP  - 73
EP  - 82
DO  - 10.2298/CICEQ150622009Z
ER  - 

@article{
author = "Zarić, Milana and Stijepović, Mirko Z. and Linke, Patrick and Stajić-Trošić, Jasna and Bugarski, Branko and Kijevčanin, Mirjana",
year = "2017",
abstract = "In order to reduce the usage of fossil fuels in industrial sectors by meeting the requirements of production processes, new heat integration and heat recovery approaches are developed. The goal of this study is to develop an approach to increase energy efficiency of an industrial zone by recovering and reusing waste heat via indirect heat integration. Industrial zones usually consist of multiple independent plants, where each plant is supplied by an independent utility system, as a decentralized system. In this study, a new approach is developed to target minimum energy requirements where an industrial zone would be supplied by a centralized utility system instead of decentralized utility system. The approach assumes that all process plants in an industrial zone are linked through the central utility system. This method is formulated as a linear programming problem (LP). Moreover, the proposed method may be used for decision making related to energy integration strategy of an industrial zone. In addition, the proposed method was applied on a case study. The results revealed that saving of fossil fuel could be achieved.",
publisher = "Association of the Chemical Engineers of Serbia",
journal = "Chemical Industry and Chemical Engineering Quarterly / CICEQ",
title = "Targeting heat recovery and reuse in industrial zone",
volume = "23",
number = "1",
pages = "73-82",
doi = "10.2298/CICEQ150622009Z"
}

Zarić, M., Stijepović, M. Z., Linke, P., Stajić-Trošić, J., Bugarski, B.,& Kijevčanin, M.. (2017). Targeting heat recovery and reuse in industrial zone. in Chemical Industry and Chemical Engineering Quarterly / CICEQ
Association of the Chemical Engineers of Serbia., 23(1), 73-82.
https://doi.org/10.2298/CICEQ150622009Z

Zarić M, Stijepović MZ, Linke P, Stajić-Trošić J, Bugarski B, Kijevčanin M. Targeting heat recovery and reuse in industrial zone. in Chemical Industry and Chemical Engineering Quarterly / CICEQ. 2017;23(1):73-82.
doi:10.2298/CICEQ150622009Z .

Zarić, Milana, Stijepović, Mirko Z., Linke, Patrick, Stajić-Trošić, Jasna, Bugarski, Branko, Kijevčanin, Mirjana, "Targeting heat recovery and reuse in industrial zone" in Chemical Industry and Chemical Engineering Quarterly / CICEQ, 23, no. 1 (2017):73-82,
https://doi.org/10.2298/CICEQ150622009Z . .

TY  - JOUR
AU  - Zarić, Milana
AU  - Bugarski, Branko
AU  - Kijevčanin, Mirjana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2155
AB  - Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Best methods for calculating interaction energies in 2-butene and butane systems
VL  - 1117
SP  - 150
EP  - 161
DO  - 10.1016/j.comptc.2017.08.001
ER  - 

@article{
author = "Zarić, Milana and Bugarski, Branko and Kijevčanin, Mirjana",
year = "2017",
abstract = "Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Best methods for calculating interaction energies in 2-butene and butane systems",
volume = "1117",
pages = "150-161",
doi = "10.1016/j.comptc.2017.08.001"
}

Zarić, M., Bugarski, B.,& Kijevčanin, M.. (2017). Best methods for calculating interaction energies in 2-butene and butane systems. in Computational and Theoretical Chemistry
Elsevier., 1117, 150-161.
https://doi.org/10.1016/j.comptc.2017.08.001

Zarić M, Bugarski B, Kijevčanin M. Best methods for calculating interaction energies in 2-butene and butane systems. in Computational and Theoretical Chemistry. 2017;1117:150-161.
doi:10.1016/j.comptc.2017.08.001 .

Zarić, Milana, Bugarski, Branko, Kijevčanin, Mirjana, "Best methods for calculating interaction energies in 2-butene and butane systems" in Computational and Theoretical Chemistry, 1117 (2017):150-161,
https://doi.org/10.1016/j.comptc.2017.08.001 . .

TY  - JOUR
AU  - Zarić, Milana
AU  - Bugarski, Branko
AU  - Kijevčanin, Mirjana
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3034
AB  - Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Best methods for calculating interaction energies in 2-butene and butane systems
VL  - 1117
SP  - 150
EP  - 161
DO  - 10.1016/j.comptc.2017.08.001
ER  - 

@article{
author = "Zarić, Milana and Bugarski, Branko and Kijevčanin, Mirjana",
year = "2017",
abstract = "Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Best methods for calculating interaction energies in 2-butene and butane systems",
volume = "1117",
pages = "150-161",
doi = "10.1016/j.comptc.2017.08.001"
}

Zarić, M., Bugarski, B.,& Kijevčanin, M.. (2017). Best methods for calculating interaction energies in 2-butene and butane systems. in Computational and Theoretical Chemistry
Elsevier., 1117, 150-161.
https://doi.org/10.1016/j.comptc.2017.08.001

Zarić M, Bugarski B, Kijevčanin M. Best methods for calculating interaction energies in 2-butene and butane systems. in Computational and Theoretical Chemistry. 2017;1117:150-161.
doi:10.1016/j.comptc.2017.08.001 .

Zarić, Milana, Bugarski, Branko, Kijevčanin, Mirjana, "Best methods for calculating interaction energies in 2-butene and butane systems" in Computational and Theoretical Chemistry, 1117 (2017):150-161,
https://doi.org/10.1016/j.comptc.2017.08.001 . .

TY  - JOUR
AU  - Vuksanovic, Jelena M.
AU  - Todorović, Nina
AU  - Kijevčanin, Mirjana
AU  - Serbanovic, Slobodan P.
AU  - Radović, Ivona
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2114
AB  - The ability of non-toxic and biodegradable deep eutectic solvent (DES) choline chloride + DL-malic acid in mole ratio 1: 1, for the breaking of the azeotropes heptane + methanol and toluene + methanol by means of liquid-liquid extraction was evaluated. Ternary liquid-liquid equilibrium experiments were performed at 298.15 K and at atmospheric pressure. Densities, viscosities and refractive indices of DES + methanol and water + DES systems were experimentally determined over a wide temperature range and at atmospheric pressure. Additionally, the viscosities of DES + glycerol mixture were determined at temperatures up to 363.15 K to check how much the addition of glycerol decreases high viscosities of DES. The results indicate that the addition of small amounts of water or glycerol as a third component significantly decreases the viscosity of the investigated deep eutectic solvent. Based on the selectivity and distribution ratio values, the extraction ability of the investigated deep eutectic solvent, in comparison with the conventionally used solvents, yields promising results. Non-random two-liquid (NRTL) and universal quasichemical (UNIQUAC) models were satisfactorily applied for correlation of experimental phase equilibrium data for two ternary mixtures.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Experimental investigation and modeling of thermophysical and extraction properties of choline chloride plus DL-malic acid based deep eutectic solvent
VL  - 82
IS  - 11
SP  - 1287
EP  - 1302
DO  - 10.2298/JSC170316054V
ER  - 

@article{
author = "Vuksanovic, Jelena M. and Todorović, Nina and Kijevčanin, Mirjana and Serbanovic, Slobodan P. and Radović, Ivona",
year = "2017",
abstract = "The ability of non-toxic and biodegradable deep eutectic solvent (DES) choline chloride + DL-malic acid in mole ratio 1: 1, for the breaking of the azeotropes heptane + methanol and toluene + methanol by means of liquid-liquid extraction was evaluated. Ternary liquid-liquid equilibrium experiments were performed at 298.15 K and at atmospheric pressure. Densities, viscosities and refractive indices of DES + methanol and water + DES systems were experimentally determined over a wide temperature range and at atmospheric pressure. Additionally, the viscosities of DES + glycerol mixture were determined at temperatures up to 363.15 K to check how much the addition of glycerol decreases high viscosities of DES. The results indicate that the addition of small amounts of water or glycerol as a third component significantly decreases the viscosity of the investigated deep eutectic solvent. Based on the selectivity and distribution ratio values, the extraction ability of the investigated deep eutectic solvent, in comparison with the conventionally used solvents, yields promising results. Non-random two-liquid (NRTL) and universal quasichemical (UNIQUAC) models were satisfactorily applied for correlation of experimental phase equilibrium data for two ternary mixtures.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Experimental investigation and modeling of thermophysical and extraction properties of choline chloride plus DL-malic acid based deep eutectic solvent",
volume = "82",
number = "11",
pages = "1287-1302",
doi = "10.2298/JSC170316054V"
}

Vuksanovic, J. M., Todorović, N., Kijevčanin, M., Serbanovic, S. P.,& Radović, I.. (2017). Experimental investigation and modeling of thermophysical and extraction properties of choline chloride plus DL-malic acid based deep eutectic solvent. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 82(11), 1287-1302.
https://doi.org/10.2298/JSC170316054V

Vuksanovic JM, Todorović N, Kijevčanin M, Serbanovic SP, Radović I. Experimental investigation and modeling of thermophysical and extraction properties of choline chloride plus DL-malic acid based deep eutectic solvent. in Journal of the Serbian Chemical Society. 2017;82(11):1287-1302.
doi:10.2298/JSC170316054V .

Vuksanovic, Jelena M., Todorović, Nina, Kijevčanin, Mirjana, Serbanovic, Slobodan P., Radović, Ivona, "Experimental investigation and modeling of thermophysical and extraction properties of choline chloride plus DL-malic acid based deep eutectic solvent" in Journal of the Serbian Chemical Society, 82, no. 11 (2017):1287-1302,
https://doi.org/10.2298/JSC170316054V . .

TY  - CONF
AU  - Stijcpovic, Mirko Z.
AU  - Papadopoulos, Athanasios I.
AU  - Linke, Patrick
AU  - Stijepović, Vladimir
AU  - Grujić, Aleksandar
AU  - Kijevčanin, Mirjana
AU  - Seferlis, Panos
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2119
AB  - We propose a systematic model for the optimum design of Organic Rankine Cycles (ORC) used for power generation from multiple heat sources available at different temperatures. The model enables the automated generation of inclusive and flexible ORC cascades and is optimized using a global optimization algorithm. Design parameters include the number of ORC cascades, the shared structure of the heat exchanger network, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. Results indicate significant operating improvements from using a double ORC cascade with different working fluids.
PB  - Elsevier
C3  - 27th European Symposium on Computer Aided Process Engineering, Pt A
T1  - Targeting and Design of Organic Rankine Cycle Systems for Multiple Heat Sources with Simultaneous Working Fluid Selection
SP  - 769
EP  - 774
DO  - 10.1016/B978-0-444-63965-3.50130-6
ER  - 

@conference{
author = "Stijcpovic, Mirko Z. and Papadopoulos, Athanasios I. and Linke, Patrick and Stijepović, Vladimir and Grujić, Aleksandar and Kijevčanin, Mirjana and Seferlis, Panos",
year = "2017",
abstract = "We propose a systematic model for the optimum design of Organic Rankine Cycles (ORC) used for power generation from multiple heat sources available at different temperatures. The model enables the automated generation of inclusive and flexible ORC cascades and is optimized using a global optimization algorithm. Design parameters include the number of ORC cascades, the shared structure of the heat exchanger network, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. Results indicate significant operating improvements from using a double ORC cascade with different working fluids.",
publisher = "Elsevier",
journal = "27th European Symposium on Computer Aided Process Engineering, Pt A",
title = "Targeting and Design of Organic Rankine Cycle Systems for Multiple Heat Sources with Simultaneous Working Fluid Selection",
pages = "769-774",
doi = "10.1016/B978-0-444-63965-3.50130-6"
}

Stijcpovic, M. Z., Papadopoulos, A. I., Linke, P., Stijepović, V., Grujić, A., Kijevčanin, M.,& Seferlis, P.. (2017). Targeting and Design of Organic Rankine Cycle Systems for Multiple Heat Sources with Simultaneous Working Fluid Selection. in 27th European Symposium on Computer Aided Process Engineering, Pt A
Elsevier., 769-774.
https://doi.org/10.1016/B978-0-444-63965-3.50130-6

Stijcpovic MZ, Papadopoulos AI, Linke P, Stijepović V, Grujić A, Kijevčanin M, Seferlis P. Targeting and Design of Organic Rankine Cycle Systems for Multiple Heat Sources with Simultaneous Working Fluid Selection. in 27th European Symposium on Computer Aided Process Engineering, Pt A. 2017;:769-774.
doi:10.1016/B978-0-444-63965-3.50130-6 .

Stijcpovic, Mirko Z., Papadopoulos, Athanasios I., Linke, Patrick, Stijepović, Vladimir, Grujić, Aleksandar, Kijevčanin, Mirjana, Seferlis, Panos, "Targeting and Design of Organic Rankine Cycle Systems for Multiple Heat Sources with Simultaneous Working Fluid Selection" in 27th European Symposium on Computer Aided Process Engineering, Pt A (2017):769-774,
https://doi.org/10.1016/B978-0-444-63965-3.50130-6 . .

TY  - JOUR
AU  - Stijepović, Mirko Z.
AU  - Papadopoulos, Athanasios I.
AU  - Linke, Patrick
AU  - Stijepović, Vladimir
AU  - Grujić, Aleksandar
AU  - Kijevčanin, Mirjana
AU  - Seferlis, Panos
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2229
AB  - This work presents a systematic approach toward the design of Organic Rankine Cycles (ORC) for the generation of power from multiple heat sources available at different temperature levels. The design problem is approached in a mixed-integer non-linear programming (MINLP) formulation where an inclusive and flexible ORC model is automatically evolved by a deterministic algorithm for global optimization. The basic building block of the model is the ORC cascade which consists of a heat extraction, a power generation, a condensation and a liquid pressurization section. The aim of the optimization is to determine the optimum number of ORC cascades, the structure of the heat exchanger network shared among different cascades, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. The approach is illustrated through a case study which indicates that a system of two waste heat sources is best exploited through two interconnected ORC utilizing different working fluids.
PB  - Elsevier Sci Ltd, Oxford
T2  - Journal of Cleaner Production
T1  - Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection
VL  - 142
SP  - 1950
EP  - 1970
DO  - 10.1016/j.jclepro.2016.11.088
ER  - 

@article{
author = "Stijepović, Mirko Z. and Papadopoulos, Athanasios I. and Linke, Patrick and Stijepović, Vladimir and Grujić, Aleksandar and Kijevčanin, Mirjana and Seferlis, Panos",
year = "2017",
abstract = "This work presents a systematic approach toward the design of Organic Rankine Cycles (ORC) for the generation of power from multiple heat sources available at different temperature levels. The design problem is approached in a mixed-integer non-linear programming (MINLP) formulation where an inclusive and flexible ORC model is automatically evolved by a deterministic algorithm for global optimization. The basic building block of the model is the ORC cascade which consists of a heat extraction, a power generation, a condensation and a liquid pressurization section. The aim of the optimization is to determine the optimum number of ORC cascades, the structure of the heat exchanger network shared among different cascades, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. The approach is illustrated through a case study which indicates that a system of two waste heat sources is best exploited through two interconnected ORC utilizing different working fluids.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Journal of Cleaner Production",
title = "Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection",
volume = "142",
pages = "1950-1970",
doi = "10.1016/j.jclepro.2016.11.088"
}

Stijepović, M. Z., Papadopoulos, A. I., Linke, P., Stijepović, V., Grujić, A., Kijevčanin, M.,& Seferlis, P.. (2017). Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection. in Journal of Cleaner Production
Elsevier Sci Ltd, Oxford., 142, 1950-1970.
https://doi.org/10.1016/j.jclepro.2016.11.088

Stijepović MZ, Papadopoulos AI, Linke P, Stijepović V, Grujić A, Kijevčanin M, Seferlis P. Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection. in Journal of Cleaner Production. 2017;142:1950-1970.
doi:10.1016/j.jclepro.2016.11.088 .

Stijepović, Mirko Z., Papadopoulos, Athanasios I., Linke, Patrick, Stijepović, Vladimir, Grujić, Aleksandar, Kijevčanin, Mirjana, Seferlis, Panos, "Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection" in Journal of Cleaner Production, 142 (2017):1950-1970,
https://doi.org/10.1016/j.jclepro.2016.11.088 . .

TY  - JOUR
AU  - Stijepović, Mirko Z.
AU  - Papadopoulos, Athanasios I.
AU  - Linke, Patrick
AU  - Stijepović, Vladimir
AU  - Grujić, Aleksandar
AU  - Kijevčanin, Mirjana
AU  - Seferlis, Panos
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3032
AB  - This work presents a systematic approach toward the design of Organic Rankine Cycles (ORC) for the generation of power from multiple heat sources available at different temperature levels. The design problem is approached in a mixed-integer non-linear programming (MINLP) formulation where an inclusive and flexible ORC model is automatically evolved by a deterministic algorithm for global optimization. The basic building block of the model is the ORC cascade which consists of a heat extraction, a power generation, a condensation and a liquid pressurization section. The aim of the optimization is to determine the optimum number of ORC cascades, the structure of the heat exchanger network shared among different cascades, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. The approach is illustrated through a case study which indicates that a system of two waste heat sources is best exploited through two interconnected ORC utilizing different working fluids.
PB  - Elsevier Sci Ltd, Oxford
T2  - Journal of Cleaner Production
T1  - Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection
VL  - 142
SP  - 1950
EP  - 1970
DO  - 10.1016/j.jclepro.2016.11.088
ER  - 

@article{
author = "Stijepović, Mirko Z. and Papadopoulos, Athanasios I. and Linke, Patrick and Stijepović, Vladimir and Grujić, Aleksandar and Kijevčanin, Mirjana and Seferlis, Panos",
year = "2017",
abstract = "This work presents a systematic approach toward the design of Organic Rankine Cycles (ORC) for the generation of power from multiple heat sources available at different temperature levels. The design problem is approached in a mixed-integer non-linear programming (MINLP) formulation where an inclusive and flexible ORC model is automatically evolved by a deterministic algorithm for global optimization. The basic building block of the model is the ORC cascade which consists of a heat extraction, a power generation, a condensation and a liquid pressurization section. The aim of the optimization is to determine the optimum number of ORC cascades, the structure of the heat exchanger network shared among different cascades, the operating conditions and the working fluid used in each cascade in order to identify an overall ORC structure that maximizes the power output. The approach is illustrated through a case study which indicates that a system of two waste heat sources is best exploited through two interconnected ORC utilizing different working fluids.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Journal of Cleaner Production",
title = "Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection",
volume = "142",
pages = "1950-1970",
doi = "10.1016/j.jclepro.2016.11.088"
}

Stijepović, M. Z., Papadopoulos, A. I., Linke, P., Stijepović, V., Grujić, A., Kijevčanin, M.,& Seferlis, P.. (2017). Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection. in Journal of Cleaner Production
Elsevier Sci Ltd, Oxford., 142, 1950-1970.
https://doi.org/10.1016/j.jclepro.2016.11.088

Stijepović MZ, Papadopoulos AI, Linke P, Stijepović V, Grujić A, Kijevčanin M, Seferlis P. Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection. in Journal of Cleaner Production. 2017;142:1950-1970.
doi:10.1016/j.jclepro.2016.11.088 .

Stijepović, Mirko Z., Papadopoulos, Athanasios I., Linke, Patrick, Stijepović, Vladimir, Grujić, Aleksandar, Kijevčanin, Mirjana, Seferlis, Panos, "Organic Rankine Cycle system performance targeting and design for multiple heat sources with simultaneous working fluid selection" in Journal of Cleaner Production, 142 (2017):1950-1970,
https://doi.org/10.1016/j.jclepro.2016.11.088 . .