Where r is the distance between the centers of two molecules, ε is the depth of the potential well, and σ the zero-crossing distance of the potential, then the potential U given by Lennard-Jones (LJ). The first term in the square bracket is repulsive, stemming from the electrons' repulsion in an atom, while the second term denotes the attractive. This potential is ideal for testing various algorithms used in atomistic molecular dynamics (MD) and Monte Carlo (MC) simulations , to gain deeper insight into the theory of interatomic interactions in extended systems. Also, it has a widely applied interatomic potential for exploring important interactions in atomic and molecular systems and their bulk. However, applications of classical mechanics cannot integrate the theory of thermodynamics. Quantum concepts are also applied in thermodynamics, but currently, quantum thermodynamics addresses the emergence of thermodynamic laws from quantum mechanics , . Therefore, thermodynamics did not benefit from the current knowledge of the particular theory of relativity, quantum physics, and statistical mechanics , .