Thermodynamics, Electrochemistry and DFT Calculation of Sulfonated Polyvinyl Chloride Cation Exchanger

Abstract

In this research work we have firstly synthesized the sulfonated polyvinyl chloride cation exchanger based on local raw materials. It was firstly created syntheses methodology of the sulfonated polyvinyl chloride cation exchanger and determined syntheses reaction parameters. It was firstly investigated that thermodynamics of synthesized the sulfonated polyvinyl chloride cation exchanger: kinetics, sorption isotherms, change of thermodynamics function (Gibbs energy, Entropy and Entalpy). DFT calculation of synthesized the sulfonated polyvinyl chloride cation exchanger: energy difference between LUMO and HOMO molecular orbitals, Chemical Hardness (η), Electronegativity (χ), Electronic chemical potential (μ), Global electrophilicity Index (ω) and Chemical Softness (s) were firstly computed. We have used thermodynamic methods on doing thermodynamics research. Frontier molecular orbital method was used on doing DFT calculation by 6-311G (d,p) basis set. These firstly synthesized the sulfonated polyvinyl chloride cation exchanger based on local raw materials is very cheap and effective, it will be used in chemical industry for softening or cleaning waste water from Ca2+ or Mg2+ ions and different heavy ions. Electrochemical impedance measurements show that the quasi-substitution process has become between Mg+2 and Ca+2 ions and Na+ on the sulfonated polyvinyl chloride cation exchanger in the result of which growth of charge transfer and dielectric constant of mediums. Investigating thermodynamic parameters of this compound will be used in some purposes: deep understand thermodynamics of sorption processes and using determined thermodynamics in real produce processes of water softened materials. DFT calculation investigating gives deep understand how thermodynamics properties can depend on molecular structure of water softened polymer materials.