• español
    • English
  • español 
    • español
    • English
  • Login
Ver ítem 
  •   Repositorio Principal
  • Facultad de Ingeniería y Negocios
  • Investigación
  • Ver ítem
  •   Repositorio Principal
  • Facultad de Ingeniería y Negocios
  • Investigación
  • Ver ítem
JavaScript is disabled for your browser. Some features of this site may not work without it.

Exploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach

Thumbnail
Ver/
Artículo (7.018Mb)
Metadatos
Mostrar el registro completo del ítem
Autor
González Rodríguez, Lisdelys
Yáñez, Osvaldo
Mena Ulecia, Karel
Hidalgo Rosa, Yoan
García Carmona, Ximena
Ulloa Tesser, Claudia
Datos de publicación (Editorial):
Elsevier
Materias (Palabras claves):
Activated carbon
Contaminants of emerging concern
DFT studies
Fecha de publicación:
2024
Resumen:
The identification and management of contaminants of emerging concern (CECs) in water systems is crucial for protecting public and environmental health. This paper reports a theoretical approach to studying the adsorption of five CECs: Atrazine (ATZ), Caffeine (CAF), Carbamazepine (CBZ), Sulfamethoxazole (SMX), and Ibuprofen (IBU) - onto Activated Carbon (AC). A set of computational methods, including electrostatic molecular potential maps, conceptual density functional theory, Fukui functions, thermodynamic analysis, and tight-binding molecular dynamics simulations, were employed to analyze the electronic/energetic interactions and mechanisms involved in the adsorption of CECs on AC. The theoretical methodology offered valuable predictions on reactivity sites, stability, and binding mechanisms. Results showed that adsorption primarily occurred through non-covalent interactions like π-π electron donor-acceptor interactions, van der Waals forces, and hydrophobic interactions. Thermodynamic properties suggested the adsorption process was spontaneous and exothermic. However, for the AC/SMX system, the Gibbs free energy reveals that adsorption may be unfavorably compared to the other study systems. Molecular dynamics simulations validated the kinetic stability in the following order CAF (0.13 Å)>CBZ (0.23 Å)>ATZ (0.75 Å)> IBU (1.28 Å)>SMX (1.54 Å). This exploratory theoretical study provides a deep understanding of the interactions between AC and five CECs, aiding in the rational design and optimization of AC-based treatment systems for environmental and industrial applications.
URI
http://repositorio.udla.cl/xmlui/handle/udla/1872
https://www.sciencedirect.com/journal/journal-of-environmental-chemical-engineering
Carrera:
Ingenieria civil industrial
Colecciones:
  • Investigación
Derechos reservados Universidad de Las Américas
 

 

Listar

Todo RepositorioComunidades & ColeccionesPor fecha de publicaciónAutoresTítulosMateriasEsta colecciónPor fecha de publicaciónAutoresTítulosMaterias

Mi cuenta

Acceder

Estadísticas

Ver Estadísticas de uso
Derechos reservados Universidad de Las Américas