34 Facts About Lennard-Jones potential

Lennard-Jones potential is an intermolecular pair potential.

Out of all the intermolecular potentials, the Lennard-Jones potential is the one that has been the most extensively studied.

Hence, the Lennard-Jones potential describes electronically neutral atoms or molecules.

The Lennard-Jones potential has its minimum at a distance of, where the potential energy has the value.

Lennard-Jones potential is a simplified model that yet describes the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and do not interact at infinite distance, as shown in Figure 1.

The Lennard-Jones potential is a pair potential, i e no three- or multi-body interactions are covered by the potential.

The Lennard-Jones potential is probably still the most frequently studied model potential.

Lennard-Jones potential is usually the standard choice for the development of theories for matter as well as for the development and testing of computational methods and algorithms.

For computer simulations, only finite numbers of particles can be used, which leads to the fact that the Lennard-Jones potential can only be evaluated up to a finite radius, which is a so-called finite size effect.

The Lennard-Jones potential requires the consideration and evaluation of long-range interactions up to very long distances – at least so that the influence of the truncation has no influence on the observable of interest for the reported decimal places.

Lennard-Jones potential implies that the particles are point masses with a mass.

The Lennard-Jones potential gives a good description of molecular interactions in fluid phases, whereas molecular interactions in solid phases are only roughly well described.

Therefore, the Lennard-Jones potential is extensively used in soft-matter physics and associated fields, whereas it is less frequently used in solid-state physics.

The Lennard-Jones potential can be used to model the adsorption interactions at solid–fluid interfaces, i e physisorption or chemisorption.

Furthermore, the Lennard-Jones potential has a limited flexibility, i e only the two model parameters and can be used for the fitting to describe a real substance.

Lennard-Jones potential is not only of fundamental importance in computational chemistry and soft-matter physics, but for the modeling of real substances.

The Lennard-Jones potential is frequently used for fundamental studies on the behavior of matter and for elucidating atomistic phenomena.

The direct use of the Lennard-Jones potential has the great advantage that simulation results and theories for the Lennard-Jones potential can be used directly.

The virial coefficients can for example be computed directly from the Lennard-Lennard-Jones potential using algebraic expressions and reported data has therefore no uncertainty.

Computer experiment data of the Lennard-Jones potential is presently considered the most accurately known data in classical mechanics computational chemistry.

The Lennard-Jones potential has been constantly used since the early days of molecular simulations.

The first results from computer experiments for the Lennard-Jones potential were reported by Rosenbluth and Rosenbluth and Wood and Parker after molecular simulations on "fast computing machines" became available in 1953.

Phase equilibria of the Lennard-Jones potential have been studied numerous times and are accordingly known today with good precision.

For solid states, the attractive Lennard-Jones potential interaction plays a dominant role – especially at low temperatures.

The critical point of the Lennard-Jones potential substance has been studied far more often than the triple point.

Vapor–liquid equilibrium of the Lennard-Jones substance is presently known with a precision, i e mutual agreement of thermodynamically consistent data, of for the vapor pressure, for the saturated liquid density, for the saturated vapor density, for the enthalpy of vaporization, and for the surface tension.

Also transport properties of the Lennard-Jones potential fluid have been studied frequently, but the database is significantly less dense than for homogeneous equilibrium properties like – or internal energy data.

Database and knowledge for the Lennard-Jones solid is significantly poorer than for the fluid phases, which is mainly due to the fact that the Lennard-Jones potential is less frequently used in applications for the modeling of solid substances.

Nevertheless, the Lennard-Jones potential is still frequently used in solid-state physics due to its simplicity and computational efficiency.

Mixtures of Lennard-Jones potential particles are mostly used as a prototype for the development of theories and methods of solutions, but to study properties of solutions in general.

Mixtures of two or more Lennard-Jones components are set up by changing at least one potential interaction parameter of one of the components with respect to the other.

Therefore, the LJTS Lennard-Jones potential is very frequently used for the testing of new algorithms, simulation methods, and new physical theories.

Various extensions and modifications of the Lennard-Jones potential have been proposed in the literature; a more extensive list is given in the 'interatomic potential' article.

The following list refers only to several example potentials that are directly related to the Lennard-Jones potential and are of both historic importance and still relevant for present research.