Examining the Use of Nanocellulose Composites for
the Sorption of Contaminants of Emerging Concern: An Experimental
and Computational Study
Posted on 2017-11-09 - 09:14
The occurrence of contaminants of
emerging concern (CECs) in water
is an environmental issue that must be addressed to avoid damage to
ecosystems and human health. Inspired by this current issue, in this
work, we fabricated nanocellulose (NC) particles grafted with the
block copolymer Jeffamine ED 600 (NC–Jeffamine) capable of
adsorbing acetaminophen, sulfamethoxazole, and N,N-diethyl-meta-toluamide (DEET) from aqueous
solution by electrostatic interactions. NC–Jeffamine composites
were prepared by carboxylation of the NC surface via 2,2,6,6-tetramethyl-1-piperidinyloxy
oxidation followed by the covalent attachment of Jeffamine using the N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide/N-hydroxysulfosuccinimide sodium salt reaction. The reaction
was followed and confirmed by Fourier transform infrared and conductometric
titration. The physical characterization was performed by thermogravimetric
analysis, Brunauer–Emmett–Teller analysis, scanning
electron microscopy, dynamic light scattering, and Z-potential analysis.
This material was used to study the adsorption profile of three CECs
in deionized water, namely, acetaminophen, sulfamethoxazole, and DEET.
The adsorption isotherms were obtained at pH 3, 7, and 9, where the
best adsorption results corresponded to pH 9 because of the uniform
dispersion of the adsorbate in solution. A computational study based
on the density functional theory determined that the possible interactions
of the CECs with the adsorbent material were related to hydrogen bonds
and/or van der Waals forces. The calculated binding energies were
used as a descriptor to characterize the optimum adsorption site of
CECs onto NC–Jeffamine.
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Herrera-Morales, Jairo; Morales, Kathleen; Ramos, Damarys; Ortiz-Quiles, Edwin O.; López-Encarnación, Juan M.; Nicolau, Eduardo (2017). Examining the Use of Nanocellulose Composites for
the Sorption of Contaminants of Emerging Concern: An Experimental
and Computational Study. ACS Publications. Collection. https://doi.org/10.1021/acsomega.7b01053
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AUTHORS (6)
JH
Jairo Herrera-Morales
KM
Kathleen Morales
DR
Damarys Ramos
EO
Edwin O. Ortiz-Quiles
JL
Juan M. López-Encarnación
EN
Eduardo Nicolau
KEYWORDS
thermogravimetric analysispH 9Z-potential analysissulfamethoxazolecovalent attachmentNanocellulose CompositesDEETadsorption profilesolutionNC surfaceCECadsorption siteblock copolymer Jeffamine ED 600issueadsorption isothermsinteractionadsorption resultsComputational Studyadsorbent materialhydroxysulfosuccinimide sodium salt reactionadsorbing acetaminophenhydrogen bondsconductometric titrationuniform dispersionbinding energiesdeionized waterscanning electron microscopy