Energy of one-dimensional diatomic elastic granular gas: Theory and   molecular dynamics Simulation
  One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in translational-vibrational motion is not analytically simple, but it can be solved by numerical method of molecular dynamic simulation. This paper justifies that kinetic energy of a diatomic molecule can be determined by two different approaches. The first is the sum of kinetic energy of each atom and second is the sum of kinetic energy of translational motion and vibrational motion. 
Siti Nurul Khotimah, Sparisoma Viridi, Widayani, Abdul Waris
physics.chem-ph physics.class-ph