Adsorption of humic acid by amine-modified nanocellulose: an experimental and simulation study|
Jebali, A.; Behzadi, A.; Rezapor, I.; Jasemizad, T.; Hekmatimoghaddam, S.H.; Halvani, Gh. H. & Sedighi, N.
The purpose of this study was to evaluate the
adsorption of humic acid (HA) by amine-modified nanocellulose.
At first, nanocellulose was synthesized by acid
hydrolysis, and then was modified by N-(2-aminoethyl)-3-
aminopropylmethyldimethoxysilane. In the next step, HA
and amine-modified nanocellulose were incubated at different
conditions (pH, incubation time, temperature, and
concentration). Furthermore, we used molecular dynamic
(MD) simulation for observation of adsorption at molecular
scale. For this purpose, HA and amine-modified
nanocellulose were prepared by HyperChem software
(Hypercube, Inc., USA), and inserted in Ascalaph Designer
1.8.69 software. Once equilibrium was reached, interactions
were simulated for 1,000 ps. Finally, different
parameters such as interaction energy, potential energy,
and root-mean-square displacement (RMSD) were measured.
This study demonstrated that the adsorption of HA
was pH-, temperature-, dose-, and time-dependent. Based
on simulation results, the interaction energy was reduced,
but potential energy and RMSD were increased at the final
stage of simulation, which indicated the adsorption of HA.
The authors suggest amine-modified nanocellulose for
removal of HA in wastewater
Humic acid; Adsorption; Amine-modified nanocellulose; Experimental; Simulation; Wastewater