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Lennard-Jones Molecular Dynamics

300 disks in a periodic box interacting through the Lennard-Jones potential U(r)=4ε[(σ/r)12(σ/r)6]U(r)=4\varepsilon[(\sigma/r)^{12}-(\sigma/r)^{6}] (reduced units σ=ε=m=kB=1\sigma=\varepsilon=m=k_B=1), integrated by velocity-Verlet (the verified shared symplectic engine) with a shifted-force cutoff so energy is conserved. Particles are coloured by kinetic energy. The temperature is read from the kinetic energy by equipartition, the pressure from the virial, and the structure from the radial distribution g(r)g(r): a flat g(r)1g(r)\to1 for a gas, a strong first peak near r=21/6σr=2^{1/6}\sigma for a dense liquid. Set it cold and dense and it freezes into a triangular lattice; heat it and it melts.

Figure 1. Lennard-Jones molecular dynamics: particles coloured by kinetic energy (left), beside the live radial distribution function g(r) (right), the ratio of the local neighbour density at separation r to the bulk density, whose peaks are the coordination shells visible in the box and whose r to 1 tail is the structureless ideal gas. Method: shifted-force LJ, velocity-Verlet (shared symplectic engine), virial pressure, g(r) from pair histograms.
temperature T1.00
density rho0.55
steps / frame4

WHAT TO TRY

  • Vary each control and watch the rail readouts respond.
  • Compare the diagnostic plot against the live scene.