Lennard-Jones potential¶
The Lennard-Jones (LJ) potential is an intermolecular pair potential. It models soft repulsive and attractive (van der Waals) interactions, and it describes electronically neutral atoms or molecules. It is a simple yet realistic model to describe intermolecular interactions: two particles repel each other at a very close distance, attract each other at moderate distance, and do not interact at infinite distance.
Links:
- potential¶
Potential energy of the configuration.
- Symbol:
U
- dispersion_energy¶
Depth of the potential well, also referred to as “dispersion energy”.
- Symbol:
e- Latex:
\(\varepsilon\)
- particle_size¶
Distance at which potential is zero, also referred to as “particle size”.
- Symbol:
sigma- Latex:
\(\sigma\)
- distance¶
Distance between the centers of the particles.
- Symbol:
r
- law¶
U = 4 * e * ((sigma / r)^12 - (sigma / r)^6)- Latex:
- \[U = 4 \varepsilon \left( \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{\sigma}{r} \right)^6 \right)\]