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:

1. Wikipedia.

potential

potential_energy of the configuration.

Symbol:

U

Latex:

\(U\)

Dimension:

energy

dispersion_energy

Depth of the potential well, also referred to as dispersion energy. See energy.

Symbol:

e

Latex:

\(\varepsilon\)

Dimension:

energy

particle_size

Distance (see radius) at which potential is zero, also referred to as particle size.

Symbol:

sigma

Latex:

\(\sigma\)

Dimension:

length

distance

euclidean_distance between the centers of the particles.

Symbol:

r

Latex:

\(r\)

Dimension:

length

law

U = 4 * e * ((sigma / r)^12 - (sigma / r)^6)

Latex:

\[U = 4 \varepsilon \left(\left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^{6}\right)\]