Computational Study on Production Mechanism of Nano-Graphene Oxide/Poly Diallyl Dimethyl Ammonium Chloride (NGO/PDADMAC) Nanocomposite

Nanographene oxide (NGO) is one of the most attractive carbon nanomaterials, which due to its high surface-to-mass ratio and epoxy functional groups on the plate, carboxy and hydroxy on the edges, is easily dispersed in water and is one of the most effective materials for the surface adsorbent. Poly diallyl dimethyl ammonium chloride (PDADMAC) nanocomposite with nano-graphene oxide (NGO/PDADMAC) is used to treat pollutions of negatively charged colloidal materials in water. To form nano-composite with diallyl dimethyl ammonium chloride monomer in the form of live radical polymerization, are used two intermediates of 2-bromopropyl bromide (BPB) and potassium ethyl xanthate (EX). In this study, nano-graphene oxide is exposed to 2-bromopropionyl bromide (NGO/BPB), is investigated the possibility of interacting with three functional groups (carboxy, hydroxy, and proxy) of the graphene oxide nano-sphere. Potassium ethyl xanthate (EX) and Poly diallyl dimethyl ammonium chloride are then added to their nano-complex (NGO/BPB). Thermodynamic and structural parameters based on B3LYP/6-31 + G** show that the structure of the complex created in the carboxy and hydroxy positions has better structural properties than the epoxy group, with comparing of the groups in the IR spectra of experimental and computational, is more the probability of overlap the hydroxy agent. The thermodynamic, structural, and computational parameters indicate the possibility of forming a composite with the hydroxy agent group to be used as filler.