2015 Volume 14 Issue 5 Pages 172-176
A molecular dynamics (MD) simulation program is developed using Wolfram Mathematica [1] as a learning guide for beginners. One can simulate particles interacting under the Lennard-Jones 12–6 potential function in a cubic cell with three-dimensional periodic boundary conditions. Microcanonical (NEV) ensemble and canonical (NVT) ensemble are available on the program (see Figure 2). The MD conditions, number of particles, number density, temperature, number of MD steps, and others, are set in a Mathematica notebook file [8]. Thermodynamic properties, particle trajectories, configurations of the system, pair correlation function, velocity autocorrelation function, mean square displacement, and self-diffusion coefficient are output as a result of the MD simulation (see Figures 3–7).
