Istraživanje interakcija između karbamazepina i grafena u vodenom mediju

undergraduate thesis

• Title (english): Investigation of interactions between carbamazepine and graphene in aqueous medium
• Author: Valerija Čorak
• Mentor: Marin Kovačić (mentor)
• Committee member: Marin Kovačić (predsjednik povjerenstva)
• Committee member: Zvonimir Katančić (član povjerenstva)
• Committee member: Marijana Kraljić Roković (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2020-07-10, 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: adsorpcija; DFT; grafen; karbamazepin
• Keywords (english): adsorption; DFT; graphene; carbamazepine
• Language: croatian
• URN:NBN: urn:nbn:hr:149:442788
• Project: Number: 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 programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Closed access
• Created on: 2023-05-03 10:57:06