Computational and experimental assessment of pH and specific ions on the solute solvent interactions of clay-biochar composites towards tetracycline adsorption: Implications on wastewater treatment

0541552 - MBÚ 2022 RIV GB eng J - Journal Article
Borthakur, P. - Aryafard, Meysam - Zara, Zeenat - Řeha, David - Minofar, Babak - Das, M. R. - Vithanage, M.
Computational and experimental assessment of pH and specific ions on the solute solvent interactions of clay-biochar composites towards tetracycline adsorption: Implications on wastewater treatment.
Journal of Environmental Management. Roč. 283, APR 1 (2021), č. článku 111989. ISSN 0301-4797. E-ISSN 1095-8630
Research Infrastructure: CERIT-SC - 90085; CESNET II - 90042
Institutional support: RVO:61388971
Keywords : Adsorption * Biochar * Computational chemistry * Pharmaceutical and personal care products * Zeta potential
OECD category: Physical chemistry
Impact factor: 8.910, year: 2021
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0301479721000517

Experimental and computational investigations have been conducted in this study to assess the influence of municipal waste pyrolyzed biochar impregnated clay composites on antibiotic removal as a material for wastewater treatment and simultaneous value-addition for waste. The surface potential (zeta potential) of the pristine biochar and composite samples are found to be within the range similar to 10 to similar to40 mV in the pH range 2-10. The presence of different inorganic salt solutions influences the electrophoretic mobility of the dispersed phase in a suspension, as well as its zeta potential. In addition of Na+ salt solutions, the Na+ ions undergo electrostatic interaction with the negatively charged biochar samples and form a double layer at the interface of biochar and ionic salt solution. Molecular dynamics simulations have been employed to understand experimental findings, ions adsorption and solute-solvent interactions at the molecular level of two biochar B7 (seven benzene rings, one methoxy, one aldehyde and two hydroxyls groups) and B17 (seventeen benzene rings, one methoxy, two hydroxyls and two carboxylic acid groups) in salts aqueous solutions. The results confirm that hydroxyls and carboxylate groups of biochar are responsible for solute-solvent interactions. Successful removal of tetracycline antibiotics is observed with 26 mg/g maximum adsorption capacity with montmorillonite biochar composite. This study confirms that interactions between amide and hydroxyl groups of tetracycline with hydroxyl and carboxylate groups of biochar play the key role in the adsorption process. The solution pH and presence of different background electrolytes effectively influence the process of solute-solvent interactions as well as adsorption efficacy towards tetracycline adsorption.
Permanent Link: http://hdl.handle.net/11104/0319097