TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Janjić, Goran
AU  - Rakić, Aleksandra
AU  - Nastasović, Aleksandra
AU  - Popović, Aleksandar R.
AU  - Milčić, Miloš
AU  - Onjia, Antonije
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4217
AB  - With regard to the harmful effects of heavy metals on human health and the environment, the demand for synthesis and investigation of macromolecules with large capacity of harmful substances sorption is ever greater. Quantum-chemical methods may be applied in structural modeling, prediction, and characterization of such molecules and reactions. Sorption of metal ions (Cu2+, Cd2+, Co2+, and Ni2+) to triethylenetetramine-functionalized copolymer poly(GMA-co-EGDMA)-teta was successfully modeled by quantum chemical calculations, at the B3LYP//6-311++G**/lanl2dz level. Optimized structures of metal complexes were used for calculation of real binding energy of metal ion within the complex (Er). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in Er by using the total solvation energy for reaction of formation of tetaOH complex (Es1, the first approach) or by using dehydration energy of free metal ion (Es2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach).
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
IS  - 6
VL  - 25
DO  - 10.1007/s00894-019-4053-0
ER  - 

@article{
author = "Suručić, Ljiljana T. and Janjić, Goran and Rakić, Aleksandra and Nastasović, Aleksandra and Popović, Aleksandar R. and Milčić, Miloš and Onjia, Antonije",
year = "2019",
abstract = "With regard to the harmful effects of heavy metals on human health and the environment, the demand for synthesis and investigation of macromolecules with large capacity of harmful substances sorption is ever greater. Quantum-chemical methods may be applied in structural modeling, prediction, and characterization of such molecules and reactions. Sorption of metal ions (Cu2+, Cd2+, Co2+, and Ni2+) to triethylenetetramine-functionalized copolymer poly(GMA-co-EGDMA)-teta was successfully modeled by quantum chemical calculations, at the B3LYP//6-311++G**/lanl2dz level. Optimized structures of metal complexes were used for calculation of real binding energy of metal ion within the complex (Er). Solvent and hydrolyzation effects were essential for obtaining the objective values. Solvent effect was included in Er by using the total solvation energy for reaction of formation of tetaOH complex (Es1, the first approach) or by using dehydration energy of free metal ion (Es2, the second approach). Experimental results were confirmed in our theoretical analyses (using the second approach).",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution",
number = "6",
volume = "25",
doi = "10.1007/s00894-019-4053-0"
}

Suručić, L. T., Janjić, G., Rakić, A., Nastasović, A., Popović, A. R., Milčić, M.,& Onjia, A.. (2019). Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling
Springer, New York., 25(6).
https://doi.org/10.1007/s00894-019-4053-0

Suručić LT, Janjić G, Rakić A, Nastasović A, Popović AR, Milčić M, Onjia A. Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. in Journal of Molecular Modeling. 2019;25(6).
doi:10.1007/s00894-019-4053-0 .

Suručić, Ljiljana T., Janjić, Goran, Rakić, Aleksandra, Nastasović, Aleksandra, Popović, Aleksandar R., Milčić, Miloš, Onjia, Antonije, "Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution" in Journal of Molecular Modeling, 25, no. 6 (2019),
https://doi.org/10.1007/s00894-019-4053-0 . .

TY  - JOUR
AU  - Suručić, Ljiljana T.
AU  - Nastasović, Aleksandra
AU  - Onjia, Antonije
AU  - Janjić, Goran
AU  - Rakić, Aleksandra
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4208
AB  - Polymer-based, highly porous nanocomposites with functionalized ligands attached to the core structure are extremely efficient in the detection, removal and recovery of metals through the process of sorption. Quantum-chemical models could be helpful for sorption process analyses. The sorption of Cu(II) ions by amino-functionalized chelating macroporous copolymers poly(GMA-co-EGDMA)-amine and sorption selectivity of the subject copolymers, ethylenediamine (en), diethylenetriamine (dien) and triethylenetetramine (trien), were successfully modelled by quantum chemical calculations. Considering the crystal structures from CSD and experimental conditions during the formation of metal complexes, the most frequent mononuclear complexes are those with the tetradentate teta ligand, while binuclear complexes are formed when the metal ion is in large excess. Although the en-copolymer was the most effective functionalized one, higher maximum sorption capacities (Q(max)) were observed for the dien- and trien-copolymers, due to their abilities to form binuclear complexes. The enthalpy term has the greatest contribution to the total Gibbs energy change of reaction for the formation of mononuclear Cu(II) complexes (Delta G(aq)), while the solvation energy of the reaction has the greatest contribution in the formation of binuclear complexes. The results of the study indicate that small amines with the ability to form binuclear complex are the best choice for functionalization of the considered copolymer.
PB  - Srpsko hemijsko društvo, Beograd
T2  - Journal of the Serbian Chemical Society
T1  - Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions
EP  - 1404
IS  - 12
SP  - 1391
VL  - 84
DO  - 10.2298/JSC190125031S
ER  - 

@article{
author = "Suručić, Ljiljana T. and Nastasović, Aleksandra and Onjia, Antonije and Janjić, Goran and Rakić, Aleksandra",
year = "2019",
abstract = "Polymer-based, highly porous nanocomposites with functionalized ligands attached to the core structure are extremely efficient in the detection, removal and recovery of metals through the process of sorption. Quantum-chemical models could be helpful for sorption process analyses. The sorption of Cu(II) ions by amino-functionalized chelating macroporous copolymers poly(GMA-co-EGDMA)-amine and sorption selectivity of the subject copolymers, ethylenediamine (en), diethylenetriamine (dien) and triethylenetetramine (trien), were successfully modelled by quantum chemical calculations. Considering the crystal structures from CSD and experimental conditions during the formation of metal complexes, the most frequent mononuclear complexes are those with the tetradentate teta ligand, while binuclear complexes are formed when the metal ion is in large excess. Although the en-copolymer was the most effective functionalized one, higher maximum sorption capacities (Q(max)) were observed for the dien- and trien-copolymers, due to their abilities to form binuclear complexes. The enthalpy term has the greatest contribution to the total Gibbs energy change of reaction for the formation of mononuclear Cu(II) complexes (Delta G(aq)), while the solvation energy of the reaction has the greatest contribution in the formation of binuclear complexes. The results of the study indicate that small amines with the ability to form binuclear complex are the best choice for functionalization of the considered copolymer.",
publisher = "Srpsko hemijsko društvo, Beograd",
journal = "Journal of the Serbian Chemical Society",
title = "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions",
pages = "1404-1391",
number = "12",
volume = "84",
doi = "10.2298/JSC190125031S"
}

Suručić, L. T., Nastasović, A., Onjia, A., Janjić, G.,& Rakić, A.. (2019). Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society
Srpsko hemijsko društvo, Beograd., 84(12), 1391-1404.
https://doi.org/10.2298/JSC190125031S

Suručić LT, Nastasović A, Onjia A, Janjić G, Rakić A. Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions. in Journal of the Serbian Chemical Society. 2019;84(12):1391-1404.
doi:10.2298/JSC190125031S .

Suručić, Ljiljana T., Nastasović, Aleksandra, Onjia, Antonije, Janjić, Goran, Rakić, Aleksandra, "Design of an amino-functionalized chelating macroporous copolymer poly(GMA-co-EGDMA) for the sorption of Cu(II) ions" in Journal of the Serbian Chemical Society, 84, no. 12 (2019):1391-1404,
https://doi.org/10.2298/JSC190125031S . .

TY  - JOUR
AU  - Jovanović, Dragana J.
AU  - Dugandžić, Ivan M.
AU  - Ćirić-Marjanović, Gordana N.
AU  - Radetić, Tamara
AU  - Ahrenkiel, Scott Phillip
AU  - Milosević, Olivera B.
AU  - Nedeljković, Jovan
AU  - Šaponjić, Zoran
AU  - Mančić, Lidija
PY  - 2015
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3052
AB  - We report on the possibility to build hierarchically organized three-dimensional (3D) titania spherical particles having high surface-to-volume-ratio, by aerosol processing of nanotubular building blocks. Morphology and crystal structure of titania based spherical assemblies, obtained in the temperature range from 150 to 650 degrees C, were characterized by means of scanning and transmission electron microscopy, x-ray powder diffraction and Raman spectroscopy. Initial shape of 1D building units, nanotubes, was well preserved in the spherical assemblies processed at 150 and 450 degrees C. Processing at 650 degrees C resulted in a collapse of the nanotubular building blocks and formation of the assemblies of irregularly shaped TiO2 nanoparticles. Structural analysis revealed several phase transitions in titania spherical assemblies in course with the temperature increase indicating possibility of in-situ phase composition adjustment during aerosol processing.
PB  - Elsevier Sci Ltd, Oxford
T2  - Ceramics International
T1  - Spherical assemblies of titania nanotubes generated through aerosol processing
EP  - 14759
IS  - 10
SP  - 14754
VL  - 41
DO  - 10.1016/j.ceramint.2015.07.205
ER  - 

@article{
author = "Jovanović, Dragana J. and Dugandžić, Ivan M. and Ćirić-Marjanović, Gordana N. and Radetić, Tamara and Ahrenkiel, Scott Phillip and Milosević, Olivera B. and Nedeljković, Jovan and Šaponjić, Zoran and Mančić, Lidija",
year = "2015",
abstract = "We report on the possibility to build hierarchically organized three-dimensional (3D) titania spherical particles having high surface-to-volume-ratio, by aerosol processing of nanotubular building blocks. Morphology and crystal structure of titania based spherical assemblies, obtained in the temperature range from 150 to 650 degrees C, were characterized by means of scanning and transmission electron microscopy, x-ray powder diffraction and Raman spectroscopy. Initial shape of 1D building units, nanotubes, was well preserved in the spherical assemblies processed at 150 and 450 degrees C. Processing at 650 degrees C resulted in a collapse of the nanotubular building blocks and formation of the assemblies of irregularly shaped TiO2 nanoparticles. Structural analysis revealed several phase transitions in titania spherical assemblies in course with the temperature increase indicating possibility of in-situ phase composition adjustment during aerosol processing.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Ceramics International",
title = "Spherical assemblies of titania nanotubes generated through aerosol processing",
pages = "14759-14754",
number = "10",
volume = "41",
doi = "10.1016/j.ceramint.2015.07.205"
}

Jovanović, D. J., Dugandžić, I. M., Ćirić-Marjanović, G. N., Radetić, T., Ahrenkiel, S. P., Milosević, O. B., Nedeljković, J., Šaponjić, Z.,& Mančić, L.. (2015). Spherical assemblies of titania nanotubes generated through aerosol processing. in Ceramics International
Elsevier Sci Ltd, Oxford., 41(10), 14754-14759.
https://doi.org/10.1016/j.ceramint.2015.07.205

Jovanović DJ, Dugandžić IM, Ćirić-Marjanović GN, Radetić T, Ahrenkiel SP, Milosević OB, Nedeljković J, Šaponjić Z, Mančić L. Spherical assemblies of titania nanotubes generated through aerosol processing. in Ceramics International. 2015;41(10):14754-14759.
doi:10.1016/j.ceramint.2015.07.205 .

Jovanović, Dragana J., Dugandžić, Ivan M., Ćirić-Marjanović, Gordana N., Radetić, Tamara, Ahrenkiel, Scott Phillip, Milosević, Olivera B., Nedeljković, Jovan, Šaponjić, Zoran, Mančić, Lidija, "Spherical assemblies of titania nanotubes generated through aerosol processing" in Ceramics International, 41, no. 10 (2015):14754-14759,
https://doi.org/10.1016/j.ceramint.2015.07.205 . .