Electronic Properties of Cellulose Through Molecular Modeling Technique for Wastewater Treatment

Abstract

Improvement of cellulose electronic properties is one of the promising strategies used in wastewater treatment. The aim of this work is to study the properties of cellulose (Ce) enhanced by combining with chitosan (Cs) and TiO 2 nano-particles, as molecular modeling using certain naturally revised blends can help in eliminating heavy elements from the waste-water environment. TiO 2 , as water management mediators, was admitted in the chitosan/ cellulose blend. The nano-component cellulose/ TiO 2 and cellulose/chitosan/TiO 2 (Ce/TiO 2 and Ce/Cs/TiO 2) was utilized to detect the optimized geometrical structures and some electronic properties of the samples. The consequences of polymer nano-composites (PNCs) showed an expansion of the contact between the contiguous atoms when adjusting the optimized geometry, higher dipole moment, and lower ionization potential and slight HOMO-LUMO energy gaps compared to their original constituents of pure Ce. Thus, the ability of the nanocomposites mix improved its ability to remove heavy-metal pollutants from wastewater.