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Molecular mechanics potential energy function with continuum solvent. The following functional abstraction, termed an interatomic potential function or force field in chemistry, calculates the molecular system's potential energy (E) in a given conformation as a sum of individual energy terms.
The energy spectrum of a system with such discrete energy levels is said to be quantized. In chemistry and atomic physics, an electron shell, or principal energy level, may be thought of as the orbit of one or more electrons around an atom's nucleus. The closest shell to the nucleus is called the "1 shell" (also called "K shell"), followed by ...
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential.
Molecular mechanics potential energy function with continuum solvent. The basic functional form of potential energy for modeling molecular systems includes intramolecular interaction terms for interactions of atoms that are linked by covalent bonds, and intermolecular (i.e. nonbonded also termed noncovalent) terms that describe the long-range electrostatic and van der Waals forces.
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 ...
Electrons in solids have a chemical potential, defined the same way as the chemical potential of a chemical species: The change in free energy when electrons are added or removed from the system. In the case of electrons, the chemical potential is usually expressed in energy per particle rather than energy per mole, and the energy per particle ...
The change in energy between the two energy levels must be accounted for (conservation of energy). In a neutral atom, the system will emit a photon of the difference in energy. However, if the lower state is in an inner shell, a phenomenon known as the Auger effect may take place where the energy is transferred to another bound electrons ...
This is the case for most low-lying molecular energy states, and corresponds to transitions in the visible and ultraviolet regions of the electromagnetic spectrum. [1] [2] In addition to the electronic energy levels shared with atoms, molecules have additional quantized energy levels corresponding to vibrational and rotational states ...