VII Simposio Internacional de Química 2019 "SIQ 2019" -IV Simposio Internacional "Seguridad Tecnológica y Ambiental"

VII Simposio Internacional de Química 2019

SIQ 2019

ADSORPTION OF DIAZEPAM ON ACTIVATED CARBON: UNDERSTANDING POLLUTANT-ADSORBENT INTERACTION AT NANOSCALE LEVEL

Resumen [ES]

The contamination of water with persistent organic compounds, like pharmaceuticals, is a problem of global concern. Among often found active compounds in water bodies it can be cited the benzodiazepines, the most prescribed anxiolytics in the world, been the Diazepam (DZP) one of the most representative compound of this pharmacological family. Adsorption on activated carbons is among the most used secondary processes for the removal of these contaminants from polluted waters. In the present work, the adsorption of DZP on activated carbon (AC) SUPERCAP BP10 was experimentally studied and a theoretical analysis of the interaction of DZP with acidic groups (hydroxyl and carboxyl) was also carried out, to explain the pollutant-adsorbent interactions at nanoscale. The adsorption isotherms of DZP on AC at different pH and temperature were determined. The maximum adsorption value was 659.4 mg DZP/gAC, which was reached at a pH value of 7 at 25 °C. In theoretical calculations, a coronene with a functional group in the edge was used as a simplified model of AC to evaluate the influence of surface groups (SG) in the course of adsorption. The optimization of all structures by Density Functional Theory was done using M06-2X functional. The Quantum Theory of Atoms in Molecules was used to characterize the interaction types. The studied systems present mainly dispersive interactions between DZP and SG of AC.

Resumen [EN]

The contamination of water with persistent organic compounds, like pharmaceuticals, is a problem of global concern. Among often found active compounds in water bodies it can be cited the benzodiazepines, the most prescribed anxiolytics in the world, been the Diazepam (DZP) one of the most representative compound of this pharmacological family. Adsorption on activated carbons is among the most used secondary processes for the removal of these contaminants from polluted waters. In the present work, the adsorption of DZP on activated carbon (AC) SUPERCAP BP10 was experimentally studied and a theoretical analysis of the interaction of DZP with acidic groups (hydroxyl and carboxyl) was also carried out, to explain the pollutant-adsorbent interactions at nanoscale. The adsorption isotherms of DZP on AC at different pH and temperature were determined. The maximum adsorption value was 659.4 mg DZP/gAC, which was reached at a pH value of 7 at 25 °C. In theoretical calculations, a coronene with a functional group in the edge was used as a simplified model of AC to evaluate the influence of surface groups (SG) in the course of adsorption. The optimization of all structures by Density Functional Theory was done using M06-2X functional. The Quantum Theory of Atoms in Molecules was used to characterize the interaction types. The studied systems present mainly dispersive interactions between DZP and SG of AC.

Sobre el ponente

Michel Manduca Artiles

MsC. Michel Manduca Artiles

InSTEC Flag of Cuba
Información Práctica
Spanish / Español
No definido
30 minutos
No definido
Autores
Michel Manduca Artiles
Ulises Javier Jáuregui Haza
Andy Machín Garriga
Sarra Gaspard
Juan J. Gamboa Carballo
Claudia Marchan Moreno
Susana Gómez González
MsC. Michel Manduca Artiles
Palabras clave
activated carbon
diazepam
modeling
persistent pollutants
wastewater