Investigation of PCB removal by single walled carbon nanotube (0, 14)

High heat capacity and low reactivity of polychlorinated biphenyls have caused to remain their herbs in the environment from a few decades. Accumulation of these pollutants in animal tissues leads to genetic mutationsas and exposure to them will accelate the trend of getting these chronic deseases. During the recent years, removal of PCBs from natural ecosystems has been considered as one of the environmental chalanges. The aim of this theoretical study was to investigate the ability of the special kind of carbon nanotubes for removal and identification of the hazardous type of PCBs.
The current study investigates PCB-153 removal by using computational nanotechnology: So, this theoretical study by using semi-empirical MNDO, analysis and obsorption of PCB-153 in interactions with the wall of carbon nanotubes single-walled zigzag (0, 14) during two 6-step process has similarized and computed. The first six stages included decomposition of pollutants in middle level (Trichlorobenzene 1,2,4), and the second six stages contained calculations related to middle defeat in final products (1,2-chloropropane and 1-chloropropane).
During the two studied interactions, the total energy, Gibbs free energy, dependence of energy and enthalpy show a considerable decrease in the transition phase. Moreover, parameters of nuclear energy and bipolar disorder in the transition phase shows a significant increase in their amounts. Also, the conductivity of nanotubes in absorption time and decomposition of pollutants and the amount of intermediate increases considerable.
Conclution: The thermodynamic parameters obtained from the interaction shows that the chemical absorption reaction of PCB-153 and its removal using the examined carbon nanotube can be done spontaneously, and this zigzag nanotube may be a suitable tool for detection and analysis for the pollutant of PCB-153.