Molecular Modeling of Acidic Treated PSTM-3T Polymer for Removal of Heavy Metal Ions by Experimental and Computational Studies

Natsagdorj Narantsogt,Nyamdorj Shurkhuu,Namsrai Javkhlantugs,Gunchin Burmaa,Adiya Perlee-Oidov

doi:10.1155/2014/260378

Abstract

The synthesized poly[N,N′-bis(3-silsesquioxanilpropyl)-thiocarbamide] (PSTM-3T) was used and the surface morphology and microstructure of it were analyzed by scanning electron microscopy with energy dispersive spectrometer (SEM/EDS). The molecular structure change of the PSTM-3T polymer of the PSTM-3T after treatment by acidic solution with different pHs was revealed using FT-IR experiments andab initiocalculations with density functional theory method. The sorption efficiency of the heavy metal ions depends on the molecular structure change of PSTM-3T after treatment of different pH aqueous solutions. After the treatment of acidic solution (pH = 2) of PSTM-3T, the polymer formed the tautomer state to increase the sorption efficiency for chromate ion. For the increment of pH value for acidic solution, the PSTM-3T polymer was dissociated to increase the sorption efficiency for copper ion.

Highlights

Industrial wastewater pollution from heavy metals is a major concern in developing countries
The synthesized poly[N,N󸀠-bis(3-silsesquioxanilpropyl)-thiocarbamide] (PSTM-3T) was used and the surface morphology and microstructure of it were analyzed by scanning electron microscopy with energy dispersive spectrometer (SEM/Energy Dispersive Spectrometer (EDS))
The sorption efficiency of the heavy metal ions depends on the molecular structure change of PSTM-3T after treatment of different pH aqueous solutions

Summary

Introduction

Industrial wastewater pollution from heavy metals is a major concern in developing countries. The industries produce the wastewater containing heavy metal ions with high concentrations. There exist many treatment techniques which have been developed such as chemical precipitation [1], adsorption [2, 3], and ion exchange [4]. The organic-inorganic polymeric sorbents are known for their excellent surface characteristics for the effective adsorption of metals. The preconcentration and separation of elements by using the chelating silicon-organic polymers have been reported [5,6,7]. Most of chelating silicon polymers are used for preconcentration and determination of noble metal ions, and their synthesis of silica organic polymers usually takes a long time and synthetic process is complicated

Methods

Results

Conclusion