TY  - JOUR
AU  - Suručić, Ljiljana
AU  - Janjić, Goran V.
AU  - Rakić, Aleksandra A.
AU  - Nastasović, Aleksandra B.
AU  - Popović, Aleksandar R.
AU  - Milčić, Miloš K.
AU  - Onjia, Antonije
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5059
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 quantumchemical 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 (ΔEr). Solvent and hydrolyzation effects were
essential for obtaining the objective values. Solvent effect was included inΔEr by using the total solvation energy for reaction of
formation of tetaOH complex (ΔEs1, the first approach) or by using dehydration energy of free metal ion (ΔEs2, the second
approach). Experimental results were confirmed in our theoretical analyses (using the second approach).
PB  - Springer-Verlag GmbH
T2  - Journal of Molecular Modeling
T1  - Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution
VL  - 25
SP  - 177
DO  - 10.1007/s00894-019-4053-0
ER  - 

@article{
author = "Suručić, Ljiljana and Janjić, Goran V. and Rakić, Aleksandra A. and Nastasović, Aleksandra B. and Popović, Aleksandar R. and Milčić, Miloš K. 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 quantumchemical 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 (ΔEr). Solvent and hydrolyzation effects were
essential for obtaining the objective values. Solvent effect was included inΔEr by using the total solvation energy for reaction of
formation of tetaOH complex (ΔEs1, the first approach) or by using dehydration energy of free metal ion (ΔEs2, the second
approach). Experimental results were confirmed in our theoretical analyses (using the second approach).",
publisher = "Springer-Verlag GmbH",
journal = "Journal of Molecular Modeling",
title = "Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution",
volume = "25",
pages = "177",
doi = "10.1007/s00894-019-4053-0"
}

Suručić, L., Janjić, G. V., Rakić, A. A., Nastasović, A. B., Popović, A. R., Milčić, M. K.,& Onjia, A.. (2019). Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution. in Journal of Molecular Modeling
Springer-Verlag GmbH., 25, 177.
https://doi.org/10.1007/s00894-019-4053-0

Suručić L, Janjić GV, Rakić AA, Nastasović AB, Popović AR, Milčić MK, Onjia A. Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution. in Journal of Molecular Modeling. 2019;25:177.
doi:10.1007/s00894-019-4053-0 .

Suručić, Ljiljana, Janjić, Goran V., Rakić, Aleksandra A., Nastasović, Aleksandra B., Popović, Aleksandar R., Milčić, Miloš K., Onjia, Antonije, "Theoretical Modeling of Sorption of Metal Ions on Amino-Functionalized Macroporous Copolymer in Aqueous Solution" in Journal of Molecular Modeling, 25 (2019):177,
https://doi.org/10.1007/s00894-019-4053-0 . .

TY  - THES
AU  - Suručić, Ljiljana
PY  - 2019
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=7013
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:20616/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=51744783
UR  - http://nardus.mpn.gov.rs/123456789/11671
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3904
AB  - U ovom radu je suspenzionom kopolimerizacijom in situ u prisustvu nanočestica magnetita obloţenih (3-aminopropil)trimetoksisilanom (APTMS) sintetisan magnetični polimerni nanokompozit glicidilmetakrilata (GMA) i etilenglikoldimetakrilata (EGDMA) (10MAGSi-SGE-60) i funkcionalizovan dietilentriaminom (deta). Amino-funkcionalizovani uzorak (10MAGSi-SGE-60-deta) je okarakterisan infracrvenom spektroskopijom sa Furijevom transformacijom (ATR-FTIR), ţivinom porozimetrijom, termogravimetrijskom analizom (TGA), rendgenskom difrakcionom analizom (XRD), skenirajućom elektronskom mikroskopijom sa energetski disperzivnom spektrometrijom (SEM-EDS), transmisionom elektronskom mikroskopijom (TEM) i magnetometrijom (SQUID). Uzorak 10MAGSi-SGE-60-deta je ispitivan kao sorbens Cr(VI), Mo(VI), Re(VII), V(V), W(VI), As(V) i Se(VI) oksianjona iz vodenih rastvora. Ispitan je uticaj pH vrednosti rastvora, vremena kontakta, temperature i početne koncentracije jona na efikasnost i kapacitet sorpcije. Kinetika sorpcije je analizirana primenom modela pseudo-prvog i pseudo-drugog reda, Jelovičevog i modela unutarčestične difuzije (IPD). Ravnoteţni podaci analizirani su Lengmirovim, Frojndlihovim i Temkinovim modelima izotermi. Priroda vezivanja oksianjona za aktivna mesta sorbensa analizirana je teorijskim modelovanjem, primenom kvantno-hemijskih metoda: Teorije funkcionala gustine (DFT), statističke analize struktura na osnovu Kembričke baze podataka (CSD) i implicitnim solvatacionim modelom (SMD). UtvrĎeno je da je proces sorpcije spontan i egzoterman, kao i da Frojndlihov model pokazuje najbolje slaganje sa ravnoteţnim podacima. Aktivna mesta na sorbensu su amino grupe (iz dietilentriamina i APTMS) koje elektrostatičkim interakcijama vezuju oksianjone iz vodenih rastvora.
AB  - In this study, the magnetic polymer nanocomposite of glycidylmethacrylate (GMA) and ethylene glycol dimethacrylate (EGDMA), (10MAGSi-SGE-60) was synthesized by suspension copolymerization in situ in the presence of magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS), and functionalized with diethylenetriamine (deta). Amino-functionalized 10MAGSi-SGE-60-deta was characterized by using Fourier Transform infrared spectroscopy (FTIR), mercury porosimetry, thermogravimetric analysis (TGA), X-ray diffraction analysis (XRD), scanning electron microscopy (SEM-EDS), transmission electron microscopy (TEM) and magnetometry (SQUID). The sample 10MAGSi-SGE-60-deta was tested as sorbent of Cr(VI), Mo(VI), Re(VII), V(V), W(VI), As(V) and Se(VI) oxyanions from aqueous solution. The effect of pH, contact time, temperature and initial concentration on the sorption capacity and efficiency were studied. The pseudo-first-order (PFO), pseudo-second-order (PSO), Elovich and intra-particle diffusion (IPD) models were used to analyze the kinetic data. The equilibrium sorption data were analyzed by Langmuir, Freundlich and Temkin isotherms. The nature of oxyanion binding to the active sites of sorbents was analyzed by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic. Also, the Freundlich isotherm best fits the experimental data. The active sites of sorbents are amino groups (of diethylenetriamine and APTMS) which form electrostatic interactions with oxyanions in aqueous solution.
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Specijalizacija oksianjona metala iz vode na magnetičnom amino-funkcionalizovanom polimeru
UR  - https://hdl.handle.net/21.15107/rcub_nardus_11671
ER  - 

@phdthesis{
author = "Suručić, Ljiljana",
year = "2019",
abstract = "U ovom radu je suspenzionom kopolimerizacijom in situ u prisustvu nanočestica magnetita obloţenih (3-aminopropil)trimetoksisilanom (APTMS) sintetisan magnetični polimerni nanokompozit glicidilmetakrilata (GMA) i etilenglikoldimetakrilata (EGDMA) (10MAGSi-SGE-60) i funkcionalizovan dietilentriaminom (deta). Amino-funkcionalizovani uzorak (10MAGSi-SGE-60-deta) je okarakterisan infracrvenom spektroskopijom sa Furijevom transformacijom (ATR-FTIR), ţivinom porozimetrijom, termogravimetrijskom analizom (TGA), rendgenskom difrakcionom analizom (XRD), skenirajućom elektronskom mikroskopijom sa energetski disperzivnom spektrometrijom (SEM-EDS), transmisionom elektronskom mikroskopijom (TEM) i magnetometrijom (SQUID). Uzorak 10MAGSi-SGE-60-deta je ispitivan kao sorbens Cr(VI), Mo(VI), Re(VII), V(V), W(VI), As(V) i Se(VI) oksianjona iz vodenih rastvora. Ispitan je uticaj pH vrednosti rastvora, vremena kontakta, temperature i početne koncentracije jona na efikasnost i kapacitet sorpcije. Kinetika sorpcije je analizirana primenom modela pseudo-prvog i pseudo-drugog reda, Jelovičevog i modela unutarčestične difuzije (IPD). Ravnoteţni podaci analizirani su Lengmirovim, Frojndlihovim i Temkinovim modelima izotermi. Priroda vezivanja oksianjona za aktivna mesta sorbensa analizirana je teorijskim modelovanjem, primenom kvantno-hemijskih metoda: Teorije funkcionala gustine (DFT), statističke analize struktura na osnovu Kembričke baze podataka (CSD) i implicitnim solvatacionim modelom (SMD). UtvrĎeno je da je proces sorpcije spontan i egzoterman, kao i da Frojndlihov model pokazuje najbolje slaganje sa ravnoteţnim podacima. Aktivna mesta na sorbensu su amino grupe (iz dietilentriamina i APTMS) koje elektrostatičkim interakcijama vezuju oksianjone iz vodenih rastvora., In this study, the magnetic polymer nanocomposite of glycidylmethacrylate (GMA) and ethylene glycol dimethacrylate (EGDMA), (10MAGSi-SGE-60) was synthesized by suspension copolymerization in situ in the presence of magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS), and functionalized with diethylenetriamine (deta). Amino-functionalized 10MAGSi-SGE-60-deta was characterized by using Fourier Transform infrared spectroscopy (FTIR), mercury porosimetry, thermogravimetric analysis (TGA), X-ray diffraction analysis (XRD), scanning electron microscopy (SEM-EDS), transmission electron microscopy (TEM) and magnetometry (SQUID). The sample 10MAGSi-SGE-60-deta was tested as sorbent of Cr(VI), Mo(VI), Re(VII), V(V), W(VI), As(V) and Se(VI) oxyanions from aqueous solution. The effect of pH, contact time, temperature and initial concentration on the sorption capacity and efficiency were studied. The pseudo-first-order (PFO), pseudo-second-order (PSO), Elovich and intra-particle diffusion (IPD) models were used to analyze the kinetic data. The equilibrium sorption data were analyzed by Langmuir, Freundlich and Temkin isotherms. The nature of oxyanion binding to the active sites of sorbents was analyzed by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic. Also, the Freundlich isotherm best fits the experimental data. The active sites of sorbents are amino groups (of diethylenetriamine and APTMS) which form electrostatic interactions with oxyanions in aqueous solution.",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Specijalizacija oksianjona metala iz vode na magnetičnom amino-funkcionalizovanom polimeru",
url = "https://hdl.handle.net/21.15107/rcub_nardus_11671"
}

Suručić, L.. (2019). Specijalizacija oksianjona metala iz vode na magnetičnom amino-funkcionalizovanom polimeru. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_11671

Suručić L. Specijalizacija oksianjona metala iz vode na magnetičnom amino-funkcionalizovanom polimeru. in Универзитет у Београду. 2019;.
https://hdl.handle.net/21.15107/rcub_nardus_11671 .

Suručić, Ljiljana, "Specijalizacija oksianjona metala iz vode na magnetičnom amino-funkcionalizovanom polimeru" in Универзитет у Београду (2019),
https://hdl.handle.net/21.15107/rcub_nardus_11671 .

TY  - CONF
AU  - Suručić, Ljiljana
AU  - Nastasović, Aleksandra
AU  - Rakić, Aleksandra A.
AU  - Onjia, Antonije E.
AU  - Popović, Aleksandar R.
AU  - Janjić, Goran V.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3943
AB  - Magnetite particles are widely used as sorbents for removal of heavy metal ions, organic dyes, drug delivery, cell labelling, magnetic resonance imaging, sensing, etc. [1,2]. Also, the functionalization of polymer by specific ligands enables customizing these composites for specific applications. Magnetic crosslinked macroporous copolymer of glycidyl methacrylate, GMA, and ethylene glycol dimethacrylate, EGDMA, mPGME was synthesized by suspension copolymerisation of GMA and EGDMA, in the presence of inert component (mixture of cyclohexanol and aliphatic alcohol) [3] and magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS) as silanization agent. The sample was additionally functionalized with diethylene triamine mPGME-deta. Magnetic amino-functionalized copolymer was fully characterized in terms of its structural and magnetic properties using: FTIR analysis, SEM/EDX, XRD and SQUID magnetometry. Synthesized magnetic macroporous copolymer mPGME-deta was tested as sorbent of W(VI) and Cr(VI) oxyanions from diluted aqueous solutions (Ci=25 ppm) in a batch system, under uncompetitive conditions, at room temperature (T=25 °C). The oxyanions concentrations in solution after 60 min of sorption, were determined by inductively coupled plasma atomic emission spectroscopy (ICP-AES). The maximal experimental values of oxyanions sorption capacities (Qmax μmol/g) were compared with theoretically values determined by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from the Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic, and that the active sites of magnetic copolymer sorbent are amino groups (of diethylenetriamine and APTMS) which forms electrostatic interactions with oxianions W(VI) and Cr(VI).
PB  - Avestia Publishing
C3  - 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318
T1  - Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite
SP  - 125
DO  - 10.11159/iccpe19.125
ER  - 

@conference{
author = "Suručić, Ljiljana and Nastasović, Aleksandra and Rakić, Aleksandra A. and Onjia, Antonije E. and Popović, Aleksandar R. and Janjić, Goran V.",
year = "2019",
abstract = "Magnetite particles are widely used as sorbents for removal of heavy metal ions, organic dyes, drug delivery, cell labelling, magnetic resonance imaging, sensing, etc. [1,2]. Also, the functionalization of polymer by specific ligands enables customizing these composites for specific applications. Magnetic crosslinked macroporous copolymer of glycidyl methacrylate, GMA, and ethylene glycol dimethacrylate, EGDMA, mPGME was synthesized by suspension copolymerisation of GMA and EGDMA, in the presence of inert component (mixture of cyclohexanol and aliphatic alcohol) [3] and magnetite nanoparticles coated with (3-aminopropyl)trimethoxysilane (APTMS) as silanization agent. The sample was additionally functionalized with diethylene triamine mPGME-deta. Magnetic amino-functionalized copolymer was fully characterized in terms of its structural and magnetic properties using: FTIR analysis, SEM/EDX, XRD and SQUID magnetometry. Synthesized magnetic macroporous copolymer mPGME-deta was tested as sorbent of W(VI) and Cr(VI) oxyanions from diluted aqueous solutions (Ci=25 ppm) in a batch system, under uncompetitive conditions, at room temperature (T=25 °C). The oxyanions concentrations in solution after 60 min of sorption, were determined by inductively coupled plasma atomic emission spectroscopy (ICP-AES). The maximal experimental values of oxyanions sorption capacities (Qmax μmol/g) were compared with theoretically values determined by theoretical modeling, using quantum-chemical methods: Density Functional Theory (DFT), statistic analysis of the crystal structure extracted from the Cambridge Structural Database (CSD) and by implicit solvation model (SMD). It was found that the process is spontaneous and exothermic, and that the active sites of magnetic copolymer sorbent are amino groups (of diethylenetriamine and APTMS) which forms electrostatic interactions with oxianions W(VI) and Cr(VI).",
publisher = "Avestia Publishing",
journal = "5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318",
title = "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite",
pages = "125",
doi = "10.11159/iccpe19.125"
}

Suručić, L., Nastasović, A., Rakić, A. A., Onjia, A. E., Popović, A. R.,& Janjić, G. V.. (2019). Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318
Avestia Publishing., 125.
https://doi.org/10.11159/iccpe19.125

Suručić L, Nastasović A, Rakić AA, Onjia AE, Popović AR, Janjić GV. Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite. in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318. 2019;:125.
doi:10.11159/iccpe19.125 .

Suručić, Ljiljana, Nastasović, Aleksandra, Rakić, Aleksandra A., Onjia, Antonije E., Popović, Aleksandar R., Janjić, Goran V., "Comparative study of W(VI) and Cr(VI) oxyanions binding ability with magnetic polymer nanocomposite" in 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019; Lisbon; Portugal; 15 August 2019 through 17 August 2019; Code 141318 (2019):125,
https://doi.org/10.11159/iccpe19.125 . .