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undergraduate thesis
Istraživanje interakcija između karbamazepina i grafena u vodenom mediju
Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. urn:nbn:hr:149:442788
Čorak, Valerija
University of Zagreb
Faculty of Chemical Engineering and Technology

Institutional repository: Repository of Faculty of Chemical Engineering and Technology University of Zagreb

Cite this document

Čorak, V. (2020). Istraživanje interakcija između karbamazepina i grafena u vodenom mediju (Undergraduate thesis). Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology. Retrieved from https://urn.nsk.hr/urn:nbn:hr:149:442788

Čorak, Valerija. "Istraživanje interakcija između karbamazepina i grafena u vodenom mediju." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. https://urn.nsk.hr/urn:nbn:hr:149:442788

Čorak, Valerija. "Istraživanje interakcija između karbamazepina i grafena u vodenom mediju." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. https://urn.nsk.hr/urn:nbn:hr:149:442788

Čorak, V. (2020). 'Istraživanje interakcija između karbamazepina i grafena u vodenom mediju', Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, accessed 25 December 2024, https://urn.nsk.hr/urn:nbn:hr:149:442788

Čorak V. Istraživanje interakcija između karbamazepina i grafena u vodenom mediju [Undergraduate thesis]. Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology; 2020 [cited 2024 December 25] Available at: https://urn.nsk.hr/urn:nbn:hr:149:442788

V. Čorak, "Istraživanje interakcija između karbamazepina i grafena u vodenom mediju", Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, Zagreb, 2020. Available at: https://urn.nsk.hr/urn:nbn:hr:149:442788

Metadata
TitleIstraživanje interakcija između karbamazepina i grafena u vodenom mediju
Title (english)Investigation of interactions between carbamazepine and graphene in aqueous medium
AuthorValerija Čorak
MentorMarin Kovačić (mentor)
Committee memberMarin Kovačić (predsjednik povjerenstva)
Committee memberZvonimir Katančić (član povjerenstva)
Committee memberMarijana Kraljić Roković (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Chemical Engineering and Technology
Zagreb
Defense date and country2020-07-10, Croatia
Scientific / art field,
discipline and subdiscipline		TECHNICAL SCIENCES
Chemical Engineering
Abstract
U okviru ovog rada istražene su interakcije između karbamazepina (CBZ) i grafena u vodenom mediju. Karbamazepin se upotrebljava kao analgetik i antikonvulziv, a zbog učestale upotrebe i neselektivnog ispuštanja u vodeni okoliš dolazi do onečišćenja. Stoga potrebno je istražiti načine kojim se može ukloniti iz okoliša. U ovom radu teorijski je ispitana interakcija između CBZ-a i grafena DFT-om, a zatim je provedeno eksperimentalno ispitivanje adsorpcije CBZ-a na grafen u vodenoj suspenziji. Rezultati računalnog modela ukazali su na nepovoljne interakcije između CBZ-a i grafena, a primaran uzrok tomu je konformacija CBZ-a. Naime, zahvaljujući koritastoj konformaciji CBZ-a, nisu moguće π–π interakcije s planarnim grafenom. Korigirana energija sustava iznosi 4,7 kJ/mol, što ukazuje na nepovoljne interakcije, a najmanja udaljenost između grafena i CBZ-a iznosi 3,59 Å. Eksperimentalno ispitivanje adsorpcije potvrdilo je rezultat DFT-a, odnosno do adsorpcije nije došlo.
Abstract (english)
Within this work, interactions between carbamazepine (CBZ) and graphene in an aqueous medium were investigated. Carbamazepine is widely used as an analgesic and anticonvulsant, due to its widespread and indiscriminate discharge into the aquatic environment, it is a common pollutant. Therefore, it is necessary to investigate ways of CBZ removal from the environment. In this work interaction between CBZ and graphene was theoretically examined using DFT, then, in order to verify the validity of the obtained results, adsorption of CBZ on graphene in aqueous suspension was performed experimentally. Computational results indicated unfavorable interactions between CBZ and graphene, primarily due to the conformation of CBZ, which hinders π–π interactions with graphene. BSSE corrected energy of the CBZ–graphene system equals 4.7 kJ/mol, whereas the minimum distance between graphene and CBZ is 3.59 Å. Adsorption experiments have confirmed DFT findings, i.e. adsorption did not occur.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:149:442788
ProjectNumber: IP-2018-01-1982
Title: Nano-katalizatori aktivirani Sunčevim zračenjem u tehnologijama zaštite okoliša
Title: Nano-sized solar-active catalysts for environmental technologies
Acronym: NaSCEnT
Leader: Hrvoje Kušić
Jurisdiction: Croatia
Funder: HRZZ
Funding stream: IP
Study programmeTitle: Chemical Engineering - Undergraduate study
Study programme type: university
Study level: undergraduate
Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva)
Type of resourceText
File originBorn digital
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Created on2023-05-03 10:57:06