Lennard-Jones model

Equation for the potential energy

The Lennard-Jones potential is given by

$V(r)=4ϵ[{(\frac{\sigma }{r})}^{12}-{(\frac{\sigma }{r})}^6]$

where:

• $V(r)$ : potential energy of interaction between two particles at a distance r;

• $\sigma$ : diameter (length);

• $ϵ$ : well depth (energy)

Reduced units:

• Density, ${\rho }^{*}\equiv \rho {\sigma }^3$, where $\rho =N/V$ (number of particles $N$ divided by the volume $V$.)

• Temperature; $T^{*}\equiv k_{B}T/ϵ$, where $T$ is the absolute temperature and $k_B$ is the Boltzmann constant

Argon

The Lennard-Jones parameters for argon are $ϵ/k_B\approx$ 119.8 K and $\sigma \approx$ 0.3405 nm. (Ref. ?)

This figure was produced using gnuplot with the command:

plot (4*120*((0.34/x)**12-(0.34/x)**6))

Features

Special points:

• $V(\sigma )=0$

• Minimum value of $V(r)$ at $r=r_{min}$;

$\frac{r_{min}}{\sigma }=2^{1/6}\simeq 1.12246...$

References

1. J. E. Lennard-Jones, "Cohesion", Proceedings of the Physical Society, 43 pp. 461-482 (1931)