Conformational modeling of the system pollutant/three-dimensional poly (2-hydroxyethyl methacrylate) (PHEMA) in aqueous medium: a new approach

Abstract

The polluted water, mixture of chemicals and dyes, discharged by various textile and paper industries, is a serious problem for the environment, peculiarly the water. Dyes are stable to light, heat and oxidizing agents and are usually biologically non-degradable, which makes them complicated environmental pollutants. To examine the removal of dye from water, a three-dimensional poly (2-hydroxyethyl methacrylate) (PHEMA) and eosin Y were used, respectively, as a dye retention support and pollutant. The study of the interaction between dye and a hydrophilic polymer networks by the conformational modeling using computer software represents the goal of the present work. Both the swelling and ultraviolet-visible spectrophotometry studies show that the pollutant was well retained by the porous polymer network PHEMA. The conformational study of the system composed of polymer network/dye shows that the interaction of the oxygen (O) and bromine (Br) of eosin Y with the hydrogen (H) of the PHEMA depends on the polymer porosity that was varied by the cross-linking rate of the three-dimensional polymer networks. The results obtained by this work can be applied to improve the retention efficiency of such material for use in wastewater application.

Cleaning of Wastewater Using Crosslinked Poly(Acrylamide-co-Acrylic Acid) Hydrogels: Analysis of Rotatable Bonds, Binding Energy and Hydrogen Bonding

“…The distance between atoms has, thus, an important effect on the interactions of the system. It was found that interactions can be classified as strong and medium for a distance interval of [2.5, 3.1] Å and [3.1, 3.55] Å, respectively, whereas distances between selected atoms greater than 3.55Å correspond to weak or non-existing interactions [ 41 ].…”

“…In a previous paper [ 41 ], the interaction between a polymer based on HEMA monomer and Eosin Y (EY) as a pollutant was discussed. It was found that the theoretical prediction correlates well with experimental results.…”

Removal of Malachite Green by Poly(acrylamide-co-acrylic acid) Hydrogels: Analysis of Coulombic and Hydrogen Bond Donor–Acceptor Interactions

“…The polyacrylamide (AM)-co-acrylic acid (AA) copolymer was effectively used to eliminate Safranine-O SO and Magenta M dyes [21]. In a previous study [22,23], a crosslinked poly(AM-co-AA)/1,6-hexanediol diacrylate (HDDA) hydrogel was applied to remove Rose Bengal (RB), MB, and Eosin Y (EY), resulting in retention percentages of 98%, 50%, and 58%, respectively. The method employed is effective and promising in eliminating these dyes.…”

An Interpenetrating Polymer Network Hydrogel Based on Cellulose, Applied to Remove Colorant Traces from the Water Medium: Electrostatic Interactions Analysis

“…This simulation method is largely used in the field of biology to explain the interaction between ligands and enzymes [ 34 ]. In a previous research article [ 35 ], the crosslinked PHEMA-co-HDDA was used for the removal of eosin Y and green malachite pollutants. According to the obtained results, this network showed a low absorption capacity for eosin Y and a high absorption capacity for green malachite.…”