TY - JOUR
T1 - Computational and experimental assessment of pH and specific ions on the solute solvent interactions of clay-biochar composites towards tetracycline adsorption
T2 - Implications on wastewater treatment
AU - Borthakur, Priyakshree
AU - Aryafard, Meysam
AU - Zara, Zeenat
AU - David, Řeha
AU - Minofar, Babak
AU - Das, Manash R.
AU - Vithanage, Meththika
N1 - Funding Information:
Meysam Aryafard gratefully acknowledges the support from the Czech Science Foundation grant (ERDF CZ.02.1.01/0.0/0.0/15_003/0000441 and GAJU 017/2019/P) and access to computational resources provided by the CESNET. Authors acknowledge access to computational resources provided by the CESNETLM2015042, the CERIT Scientific Cloud LM2015085, under the program ?Projects of Large Research, Development, and Innovations Infrastructures.? The authors would like to thank Director, CSIR?NEIST, Jorhat, for his kind interest in carrying out this work. The authors also acknowledge the financial support from the DST, New Delhi (CSIR-NEIST Project No. GAP-0737) and research grant ASP/01/RE/SCI/2017/83, Research Council, University of Sri Jayewardenepura.
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/4/1
Y1 - 2021/4/1
N2 - 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 ~10 to ~ −40 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.
AB - 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 ~10 to ~ −40 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.
KW - Adsorption
KW - Biochar
KW - Computational chemistry
KW - Pharmaceutical and personal care products
KW - Zeta potential
UR - http://www.scopus.com/inward/record.url?scp=85100062578&partnerID=8YFLogxK
U2 - 10.1016/j.jenvman.2021.111989
DO - 10.1016/j.jenvman.2021.111989
M3 - Article
C2 - 33516097
AN - SCOPUS:85100062578
VL - 283
JO - Journal of Environmental Management
JF - Journal of Environmental Management
SN - 0301-4797
M1 - 111989
ER -
