THERMODYNAMICS STUDY OF POLYCHLORINATED BIPHENYLS (PCBS) PASSING THROUGH SWNT AND THEIR REMOVAL FROM ENVIRONMENT

Polychlorinated Biphenyls (PCBs) have been widely used to flame-retard products common in homes and the workplace, and subsequently. Polychlorinated biphenyls (PCBs) typify a class of highly toxic, stable aromatic pollutants. PCBs are recently being scrutinized for potential environment damage in groundwater and in the atmosphere. The elimination of chemical pollutants from a contaminated environment is one of the most important steps towards achieving the goal of environmental remediation. Recent studies have used carbon nanotubes (CNTs) for adsorption of pollution in environment, which are significantly higher dioxin elimination efficiencies. In this study, mechanism and interaction of single-walled carbon naotube (SWNT) for removal of PCBs are calculated by Gaussian program package. Inter SWNT; there are four situations for PCBs near SWNT (6, 6) with length of 1.54 nm that we calculated simulation of passing PCB through SWNT. The thermodynamics properties are calculated for passing PCBs across from SWNT that their results are showed this method can use for removal PCBs in environmental and their interaction are low potential in SWNT middle. So there is a place for adsorption of PCBs into SWNT, PCBs trap in it. This passing is exothermic, spontaneous, and favorable.