Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent
Korelacija eksperimentalnih podataka sa teorijskim predviđanjem sorpcije jona teških metala na makroporoznom amino-funkcionalizovanom sorbentu
Authors
Suručić, LjiljanaNastasović, Aleksandra
Rakić, Aleksandra
Marković, Bojana
Onjia, Antonije
Janjić, Goran
Conference object (Published version)
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Over the decades, various sorbents have been used in the treatment of wastewater contaminated
with heavy metal ions, which seriously endanger the living world. Macroporous functional polymers show a high affinity for sorption of these ions, where sorption efficiency and selectivity directly depend on the nature of the functional groups of sorbent and metal ions. In this study, we performed a correlation of theoretical predictions and experimental data obtained by investigation of Cu2+, Co2+, Ni2+ and Cd2+ cations sorption under competitive and uncompetitive conditions from aqueous solutions on macroporous amino-functionalized sorbent poly(glycidyl methacrylate-coethylene glycol dimethacrylate), PGME-deta. Quantum-chemical calculations estimated the binding energies of metal ions to the active sites of the sorbent, on the model systems of individual
fragments, composed of metal ions and ligands, based on statistical analysis of data obtained from
crystal structures. By this theoretic...al approach, the high degree of correlation with experimental
data was observed for mono-component system.
Decenijama se različiti sorbenti primenjuju za tretman otpadnih voda kontaminiranih jonima teških
metala, koji ozbiljno ugrožavaju živi svet. Makroporozni funkcionalni polimeri pokazuju visok
afinitet za jone teških metala, pri čemu efikasnost sorpcije i selektivnost direktno zavise od prirode
funkcionalnih grupa sorbenta i jona metala. U radu je predstavljena korelacija teorijskih predviđanja
i eksperimentalnih podataka dobijenih ispitivanjem sorpcije katjona Cu2+, Co2+, Ni2+ i Cd2+
u konkurentnim i nekonkurentnim uslovima u vodenom rastvoru na makroporoznom amino-funkcionalizovanom sorbentu poli(glicidil-metakrilat-co-etilen glikol dimetakrilat), PGME-deta.
Kvantno-hemijskim proračunima procenjene su energije vezivanja metalnih jona za aktivna mesta
sorbenta na model sistemima pojedinačnih fragmenata, metal-ligand, dobijenih statističkom
analizom podataka baze kristalnih struktura. Ovakav teorijski pristup pokazao je visok stepen
korelacije sa eksperimentalnim podaci...ma u jednokomponentnim sistemima.
Keywords:
wastewater / heavy metal ions / sorbents / Quantum-chemical calculations / binding energies / sorbents / model systemsSource:
Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac, 2021, 96-96Publisher:
- Belgrade : Serbian Chemical Society
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200135 (University of Belgrade, Faculty of Technology and Metallurgy) (RS-MESTD-inst-2020-200135)
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Institution/Community
IHTMTY - CONF AU - Suručić, Ljiljana AU - Nastasović, Aleksandra AU - Rakić, Aleksandra AU - Marković, Bojana AU - Onjia, Antonije AU - Janjić, Goran PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6776 AB - Over the decades, various sorbents have been used in the treatment of wastewater contaminated with heavy metal ions, which seriously endanger the living world. Macroporous functional polymers show a high affinity for sorption of these ions, where sorption efficiency and selectivity directly depend on the nature of the functional groups of sorbent and metal ions. In this study, we performed a correlation of theoretical predictions and experimental data obtained by investigation of Cu2+, Co2+, Ni2+ and Cd2+ cations sorption under competitive and uncompetitive conditions from aqueous solutions on macroporous amino-functionalized sorbent poly(glycidyl methacrylate-coethylene glycol dimethacrylate), PGME-deta. Quantum-chemical calculations estimated the binding energies of metal ions to the active sites of the sorbent, on the model systems of individual fragments, composed of metal ions and ligands, based on statistical analysis of data obtained from crystal structures. By this theoretical approach, the high degree of correlation with experimental data was observed for mono-component system. AB - Decenijama se različiti sorbenti primenjuju za tretman otpadnih voda kontaminiranih jonima teških metala, koji ozbiljno ugrožavaju živi svet. Makroporozni funkcionalni polimeri pokazuju visok afinitet za jone teških metala, pri čemu efikasnost sorpcije i selektivnost direktno zavise od prirode funkcionalnih grupa sorbenta i jona metala. U radu je predstavljena korelacija teorijskih predviđanja i eksperimentalnih podataka dobijenih ispitivanjem sorpcije katjona Cu2+, Co2+, Ni2+ i Cd2+ u konkurentnim i nekonkurentnim uslovima u vodenom rastvoru na makroporoznom amino-funkcionalizovanom sorbentu poli(glicidil-metakrilat-co-etilen glikol dimetakrilat), PGME-deta. Kvantno-hemijskim proračunima procenjene su energije vezivanja metalnih jona za aktivna mesta sorbenta na model sistemima pojedinačnih fragmenata, metal-ligand, dobijenih statističkom analizom podataka baze kristalnih struktura. Ovakav teorijski pristup pokazao je visok stepen korelacije sa eksperimentalnim podacima u jednokomponentnim sistemima. PB - Belgrade : Serbian Chemical Society C3 - Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac T1 - Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent T1 - Korelacija eksperimentalnih podataka sa teorijskim predviđanjem sorpcije jona teških metala na makroporoznom amino-funkcionalizovanom sorbentu SP - 96 EP - 96 UR - https://hdl.handle.net/21.15107/rcub_cer_6776 ER -
@conference{ author = "Suručić, Ljiljana and Nastasović, Aleksandra and Rakić, Aleksandra and Marković, Bojana and Onjia, Antonije and Janjić, Goran", year = "2021", abstract = "Over the decades, various sorbents have been used in the treatment of wastewater contaminated with heavy metal ions, which seriously endanger the living world. Macroporous functional polymers show a high affinity for sorption of these ions, where sorption efficiency and selectivity directly depend on the nature of the functional groups of sorbent and metal ions. In this study, we performed a correlation of theoretical predictions and experimental data obtained by investigation of Cu2+, Co2+, Ni2+ and Cd2+ cations sorption under competitive and uncompetitive conditions from aqueous solutions on macroporous amino-functionalized sorbent poly(glycidyl methacrylate-coethylene glycol dimethacrylate), PGME-deta. Quantum-chemical calculations estimated the binding energies of metal ions to the active sites of the sorbent, on the model systems of individual fragments, composed of metal ions and ligands, based on statistical analysis of data obtained from crystal structures. By this theoretical approach, the high degree of correlation with experimental data was observed for mono-component system., Decenijama se različiti sorbenti primenjuju za tretman otpadnih voda kontaminiranih jonima teških metala, koji ozbiljno ugrožavaju živi svet. Makroporozni funkcionalni polimeri pokazuju visok afinitet za jone teških metala, pri čemu efikasnost sorpcije i selektivnost direktno zavise od prirode funkcionalnih grupa sorbenta i jona metala. U radu je predstavljena korelacija teorijskih predviđanja i eksperimentalnih podataka dobijenih ispitivanjem sorpcije katjona Cu2+, Co2+, Ni2+ i Cd2+ u konkurentnim i nekonkurentnim uslovima u vodenom rastvoru na makroporoznom amino-funkcionalizovanom sorbentu poli(glicidil-metakrilat-co-etilen glikol dimetakrilat), PGME-deta. Kvantno-hemijskim proračunima procenjene su energije vezivanja metalnih jona za aktivna mesta sorbenta na model sistemima pojedinačnih fragmenata, metal-ligand, dobijenih statističkom analizom podataka baze kristalnih struktura. Ovakav teorijski pristup pokazao je visok stepen korelacije sa eksperimentalnim podacima u jednokomponentnim sistemima.", publisher = "Belgrade : Serbian Chemical Society", journal = "Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac", title = "Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent, Korelacija eksperimentalnih podataka sa teorijskim predviđanjem sorpcije jona teških metala na makroporoznom amino-funkcionalizovanom sorbentu", pages = "96-96", url = "https://hdl.handle.net/21.15107/rcub_cer_6776" }
Suručić, L., Nastasović, A., Rakić, A., Marković, B., Onjia, A.,& Janjić, G.. (2021). Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac Belgrade : Serbian Chemical Society., 96-96. https://hdl.handle.net/21.15107/rcub_cer_6776
Suručić L, Nastasović A, Rakić A, Marković B, Onjia A, Janjić G. Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac. 2021;:96-96. https://hdl.handle.net/21.15107/rcub_cer_6776 .
Suručić, Ljiljana, Nastasović, Aleksandra, Rakić, Aleksandra, Marković, Bojana, Onjia, Antonije, Janjić, Goran, "Correlation of experimental data and theoretical predictions of heavy metal sorption by macroporous amino-functionalized sorbent" in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society, June 18-19, 2021, Kragujevac, Serbia // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva, 18. i 19. juni 2021, Kragujevac (2021):96-96, https://hdl.handle.net/21.15107/rcub_cer_6776 .