Energy of one-dimensional diatomic elastic granular gas: Theory and molecular dynamics Simulation

TL;DR

This paper investigates the energy distribution in a one-dimensional diatomic elastic granular gas using theoretical calculations and molecular dynamics simulations, demonstrating two approaches to determine kinetic energy.

Contribution

It introduces and compares two methods for calculating the kinetic energy of diatomic molecules in a 1D granular gas, combining theory and simulation.

Findings

Kinetic energy can be accurately determined by summing atomic energies.

Two approaches for energy calculation are validated.

Simulation results support theoretical predictions.

Abstract

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.