TY - JOUR
T1 - Removal of nafcillin sodium monohydrate from aqueous solution by hydrogels containing nanocellulose
T2 - An experimental and theoretical study
AU - Cantero-López, Plinio
AU - Godoy, Mariel
AU - Oyarce, Estefanía
AU - Pizarro, Guadalupe Del C.
AU - Xu, Chunlin
AU - Willför, Stefan
AU - Yañez, Osvaldo
AU - Sánchez, Julio
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/10/29
Y1 - 2021/10/29
N2 - In the present work, new biocomposite hydrogels were prepared based on the vinyl monomer 2-methacroyloxyethyltrimethyl ammonium chloride (ClAETA) in the presence of nanofibrillated cellulose (CNF) for the removal of the emerging contaminant nafcillin sodium monohydrate (NFX). The hydrogels were synthesized via free radicals, with the amount of CNF varied, and characterized by fourier transform infrared spectroscopy (FT-IR), thermal gravimetric analysis (TGA), and scanning electron microscope (SEM) techniques. The capacity to absorb water and to remove NFX was determined through batch studies. It was observed that the presence of CNF significantly promotes both properties, with a hydration capacity of 2100% and an NFX adsorption capacity of 45 mg g−1 in P(ClAETA)1-12-2%CNF (pH 6, 0.01 g of adsorbent, initial concentration of NFX 200 mg g−1). The conformational study showed that in the most stable conformation, CNF avoids direct interaction with the NFX molecule. Herein, the main interactions are predominantly dominated by weak interactions such as London dispersion and electrostatic interactions between charged groups. Molecular dynamics simulations distinguish the existence of π-π stacking interactions between aromatic rings from NFX in the polymer + NFX system. Contact interactions were qualitatively and quantitatively characterized by the NCI index and the IGM analysis.
AB - In the present work, new biocomposite hydrogels were prepared based on the vinyl monomer 2-methacroyloxyethyltrimethyl ammonium chloride (ClAETA) in the presence of nanofibrillated cellulose (CNF) for the removal of the emerging contaminant nafcillin sodium monohydrate (NFX). The hydrogels were synthesized via free radicals, with the amount of CNF varied, and characterized by fourier transform infrared spectroscopy (FT-IR), thermal gravimetric analysis (TGA), and scanning electron microscope (SEM) techniques. The capacity to absorb water and to remove NFX was determined through batch studies. It was observed that the presence of CNF significantly promotes both properties, with a hydration capacity of 2100% and an NFX adsorption capacity of 45 mg g−1 in P(ClAETA)1-12-2%CNF (pH 6, 0.01 g of adsorbent, initial concentration of NFX 200 mg g−1). The conformational study showed that in the most stable conformation, CNF avoids direct interaction with the NFX molecule. Herein, the main interactions are predominantly dominated by weak interactions such as London dispersion and electrostatic interactions between charged groups. Molecular dynamics simulations distinguish the existence of π-π stacking interactions between aromatic rings from NFX in the polymer + NFX system. Contact interactions were qualitatively and quantitatively characterized by the NCI index and the IGM analysis.
KW - Composites
KW - Conformational study
KW - Emerging pollutants
KW - Molecular dynamic simulations
KW - Nanofibrillated cellulose
KW - Sorption
UR - http://www.scopus.com/inward/record.url?scp=85118743776&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2021.117946
DO - 10.1016/j.molliq.2021.117946
M3 - Article
AN - SCOPUS:85118743776
SN - 0167-7322
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 117946
ER -