Аутори:
1. Svetlana Pelemiš, Технолошки факултет у Источном Сарајеву, Republic of Srpska, Bosnia and Herzegovina
2. Андријана Билић, 1Универзитет у Новом Саду, Природно-математички факултет, Департман за хемију, биохемију и заштиту ж, Serbia
3. Сања Армаковић, Универзитет у Новом Саду, Природно-математички факултет, Департман за физику, Serbia
4. Maria Savanović, Универзитет у Новом Саду, Природно-математички факултет, Департман за физику, Serbia
5. Стеван Армаковић, Serbia

Апстракт:
This research observed the interaction between carbon nanotubes (CTs) and ephedrine (EH) molecules through a comprehensive utilization of density functional theory (DFT) and density functional tight-binding (DFTB) calculations applied to both periodic and isolated structures. EH, as a prevalent pharmaceutical pollutant, interacts with CTs and prominent organic nanostructures, prompting a meticulous examination of CTs' potential as EH adsorbents. Multiple models of CTs were systematically scrutinized to elucidate their interaction with EH in detail. Given the substantial complexity of systems involving 122-187 atoms, the DFTB methodology was used for geometric optimizations. DFT computations were subsequently employed to procure accurate total energies, enabling the precise evaluation of binding energies between EH and nanotubes. The outcomes underscore the propensity of CTs to adsorb EH molecules with notable binding energies, striking a balance between robust adhesion and facilitation of desorption under plausible experimental conditions. These findings not only shed light on the fundamental mechanisms governing the CT-EH interaction but also offer promising insights for the practical application of CTs in environmental remediation strategies targeting pharmaceutical pollutants.

Кључне речи:
Pharmaceuticals, DFT, Binding energies, Environmental remediation

Тематска област:
СИМПОЗИЈУМ А - Наука материје, кондензоване материје и физикa чврстог стања

Датум пријаве сажетка:
14.06.2024.

Конференцијa:
Contemporary Materials 2024 - Savremeni Materijali

Сажетак рада