Simulation of Heavy Metal Removal by a-Keratin Nano-Structure of Human Hair from Environment

Including heavy metals are environmental pollutants that human exposure through some of their water and food poisoning can be acute and chronic and sometimes dangerous to establish. Lead can enter the human body and animals by entering the food chain through the feeding and breathing polluted air and they will cause poisoning. In this study, keratin fibers nano-structure is used for Pb2+ removal from environment. The keratin fibers using are low cost related to other methods. The interaction of them is simulated and the ab intio calculations at the density function level of theory (DFT) showed energy and thermodynamic properties changing for this interaction. The cystine in ?-keratin is simulated and calculated approached to Pb ions in different distances. There is disulfide bond (-SS-) in cystine, for cation ions adsorbed in hair human fibers. The results shown this method is exothermic, spontaneous and favourable for heavy metals in environment.