Simulation and quantitative characterisation of polyvinyl alcohol grafted ethylenediamine tetraacetic acid chelating material

Polyvinyl alcohol (PVA) is a chelating resin with a flexible and adjustable structure, and has attracted significant research attention due to its flexibility, facile modification of its surface groups, and high mechanical strength. In this study, type a novel porous chelating PVA material, was prepared by grafting ethylenediamine tetra acetic acid single anhydride and ethylenediamine tetraacetic acid double anhydride using boric acid as the cross-linking agents, and azodicarbonamide as the foaming agent at high temperature. First-principles calculations based on density functional theory (DFT) was used to shed light on the electronic structural properties of the material and compare them to those obtained experimentally. The consistency of this PVA chelating material between the experimental data and calculation results was verified and analysed using Raman spectroscopy. The theoretical results clarified the principle and formation energy data of the material’s internal chemical structure and provided a method for quantifying the matrix and grafted type a novel porous material.