Computational Investigation of the Interaction of Poly-chloride Biphenyl (PCB-169) with Carbon Nanoparticles

Abstract

One of the environmental problems in the last decade is the increase of organic and inorganic pollutants concentration in the environment such as: the aromatic compounds of polychloride biphenyl-169 (PCB-169). They are introduced into the environment in various ways such as chemical fertilizers, waste incineration, and so on. The purpose of this study is the use of carbon nanoparticles for the removal of this pollutant. In this study, is simulated and calculated the sensitivity of C₉₈ and C₁₀₀ nanoparticles and carbon nanotubes (5, 5) for PCB-169 removal. Firstly, the structures of pollutant and nano-adsorbents are optimized by DFT on B3LYP/6-31 + G* based set, and then the interaction between them is simulated and calculated. Structural and thermodynamic properties of their have been calculated by the above method. The results show, carbon nanotubes (5, 5) have more tendencies to absorb pollutants from the environment and in terms of toxicity is more environmentally friendly but the sensitivity of C₉₈ nano-fullerene is higher than other nano-adsorbents and its conductivity increases with the approach of the pollutant to the second position.

Keywords:

• Poly-chloride biphenyl (PCB-169)
• C₁₀₀ and C₉₈ nano-fullerene
• carbon nanotube (5, 5)
• thermodynamics properties
• DFT methods

Disclosure statement

No potential conflict of interest was reported by the authors.