Naslov
Computational study of microPET adsorption mechanism for benzene derivatives in water

Autori
Pulitika, Anamarija ; Kovačić, Marin ; Karamanis, Panagiotis ; Lončarić Božić, Ana ; Kušić, Hrvoje

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
28th CROATIAN MEETING OF CHEMISTS & CHEMICAL ENGINEERS Book of Abstracts / - , 2023, 52-52

Skup
28th CROATIAN MEETING OF CHEMISTS & CHEMICAL ENGINEERS

Mjesto i datum
Rovinj, Hrvatska, 28.03.2023. - 31.03.2023

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
microplastic ; contaminants ; adsorption ; DFT

Sažetak
Microplastics (MPs) are now recognized as a new class of contaminants of emerging concern in waters. One of the concerning factors is their ability to adsorb and transport coexisting water pollutants. It has been reported so far that the adsorption of organic pollutants on MPs is governed by weak intermolecular forces, as hydrophobic interactions, van der Waals forces, electrostatic attractive and repulsive forces, π-π interactions, and hydrogen bonds. [1] However, the extent of each interaction remains unknown. Polyethylene terephthalate (PET) MPs (microPET) is one of the most frequently found types of MPs in the environment and a potential carrier of organic pollutants in water. Here we use the density functional theory (DFT) approach to identify interactions between microPET and benzene derivatives and calculate their interactions energies on different adsorption sites. Our results show that hydrogen bonds are the main mechanism controlling adsorption of small organic pollutants on microPET while π-π interactions do not play an important role. Water molecules do not act as competitive factors proving microPET can adsorb and transport organic pollutants in water. The number of adsorbed pollutants depends on the number of adsorption sites and the adsorption energy of a particular pollutant depends on the type of adsorption site. The strongest hydrogen bonds are formed with the carboxyl groups at the ends of PET chains. As ageing of microPET in the environment causes chain scissions and the formation of oxygencontaining groups, it increases the number of adsorption sites that can bind pollutants stronger. The quantitative and qualitative data presented in this work can contribute to a better understanding of the interactions between microPET and organic pollutants in the water environment.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Kemijsko inženjerstvo

POVEZANOST RADA