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Force fields are used for the simulation of metals, ceramics, molecules, chemistry, and biological systems, covering the entire periodic table and multiphase materials. Today's performance is among the best for solid-state materials, [ 51 ] [ 52 ] molecular fluids, [ 21 ] and for biomacromolecules, [ 53 ] whereby biomacromolecules were the ...
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy for the interaction of two atoms that are not directly bonded as a function of the interatomic distance.
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied.
Ionic potential is the ratio of the electrical charge (z) to the radius (r) of an ion. [1]= = As such, this ratio is a measure of the charge density at the surface of the ion; usually the denser the charge, the stronger the bond formed by the ion with ions of opposite charge.
Chemical potential energy is a form of potential energy related to the structural arrangement of atoms or molecules. This arrangement may be the result of chemical bonds within a molecule or otherwise. Chemical energy of a chemical substance can be transformed to other forms of energy by a chemical reaction. As an example, when a fuel is burned ...
In simplest terms, a potential energy surface or PES is a mathematical or graphical representation of the relation between energy of a molecule and its geometry. The methods for describing the potential energy are broken down into a classical mechanics interpretation (molecular mechanics) and a quantum mechanical interpretation.
There are many useful features of the effective potential, such as . To find the radius of a circular orbit, simply minimize the effective potential with respect to , or equivalently set the net force to zero and then solve for : = After solving for , plug this back into to find the maximum value of the effective potential .
Variations from these ideal conditions affect measured voltage via the Nernst equation. Electrode potentials of successive elementary half-reactions cannot be directly added. However, the corresponding Gibbs free energy changes (∆G°) must satisfy ∆G° = – z FE°,