K Mirabbaszadeh - Department of Physics and Nanotechnology Research Center , Amirkabir University of Technology, Tehran, Iran,
A Mohandesi - Department of Physics and Nanotechnology Research Center , Amirkabir University of Technology, Tehran, Iran
E Zaminpayma - Department of Physics and Nanotechnology Research Center , Amirkabir University of Technology, Tehran, Iran
P .Nayebi - Department of Physics, Azad University Saveh Branch, Saveh, Iran

Molecular dynamics simulations of interaction of heavy metal ions in water solution with neutral (100) goethite surface were performed to probe the adsorption behaviour of Iron Nano particles. Two types of metal ions were considered in this paper: Ni (II) and Pd (II). The molecular dynamics simulations indicate the presence of a structured interfacial region resulting from the strong interaction of water and ion with the mineral surface. The specific correlations among water molecules, ions and the slab create adsorption sites in the interfacial region, i.e., as far as 17 Å away from the surface.

Iron Nano particle; Molecular Dynamics; Heavy Metal ions; Goethite