LennardJonesrajakerroinyhtälöt

LennardJonesra is a theoretical construct in computational chemistry and physics, representing a specific, simplified model used to describe the interactions between atoms or molecules. It is a pairwise additive potential, meaning the total interaction energy between a group of particles is the sum of the interaction energies between each pair of particles. The Lennard-Jones potential is commonly employed in molecular dynamics simulations and Monte Carlo simulations to model the behavior of systems composed of neutral, non-polarizable particles.

The mathematical form of the Lennard-Jones potential is characterized by two terms. The first term, often referred to as the attractive term, describes van der Waals forces, specifically the London dispersion forces, which arise from temporary fluctuations in electron distribution. This term is inversely proportional to a higher power of the interparticle distance, indicating that these forces become weaker more rapidly as the particles separate. The second term, the repulsive term, accounts for the Pauli exclusion principle and electrostatic repulsion at very short distances. This term is inversely proportional to a lower power of the interparticle distance, signifying that the repulsive forces increase sharply as the particles get closer. The balance between these attractive and repulsive forces leads to a stable equilibrium separation distance. The parameters within the Lennard-Jones potential, epsilon (ε) and sigma (σ), are determined empirically or from experimental data for specific atomic or molecular species, influencing the depth of the potential well and the distance at which the potential is zero, respectively.