A new hydrocarbon empirical potential for the molecular dynamics simulation of nanogear

Abstract

In this paper, a new model of hydrocarbon potential energy function is developed in order to produce short range potential which is more accurate than reactive empirical bond order (REBO) potential. Short range potential is heavily used in Molecular Dynamics Simulation of nano materials as well as Nanogear. REBO potential is one of the famous potential to compute the potential energy of covalent bonds. Generally, the total potential function is the summation of long range potential and short range potential. Basically, short range potential involve neighboring atoms only with parameters such as bond stretching, angle bending and bond rotation which represent the molecular mechanics. Here, we present our work called Bond Stretching (BS) potential, part of new hydrocarbon potential function, which is the simplest case involving two atoms for hydrocarbon compound. In this BS potential, it take the repulsive and attraction function into account. Both different phenomena can be approximated by piecewise polynomial functions. The two atoms BS potential will be extended further into three atoms angle bending potential which is the ongoing current research.