The Computational Study of Pb-based Buckyballs Behavior as Radiation Protectors for Uranium-based Compounds: Molecular Dynamics Approach

Abstract

In this computational research, the atomic behavior of Pb-based buckyballs (such as Pb500, Pb540, and Pb720) for uranium-based compounds (such as O0.12U0.88, O2.34U, and F6Na2U) radiation protection introduced using Molecular Dynamics (MD) approach for nuclear applications. The outputs of this computational simulation approach is reported by kinetic energy, atomic volume, interaction force and interaction energy of defined samples. Computationally, uranium-based compounds modeled by Universal Force Field (UFF) and Embedded Atom Model (EAM) used for Pb-based structure. Simulation results shows the potential energy of simulated structures reached to a negative value after 5 ns. This calculation indicated the atomic stability of modeled nanostructures at T = 300 K and P = 1 bar as initial condition (standard condition). Furthermore, simulation results shows the Pb500, Pb540, and Pb720 buckyballs have appropriate performance for radiation protect procedures. Numerically, by using (mixing) these buckyballs, the kinetic energy of detector ion (He ion) converged to 0.42 eV. Also interaction energy/force between uranium-based compound and Pb-based structures decreases to 1.36eV / 1.61eV/Å value.