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The Poisson–Boltzmann equation can be applied to biomolecular systems. One example is the binding of electrolytes to biomolecules in a solution. This process is dependent upon the electrostatic field generated by the molecule, the electrostatic potential on the surface of the molecule, as well as the electrostatic free energy. [13]
The electrostatic potential energy, E pair, between a pair of ions of equal and opposite charge is: = where z = magnitude of charge on one ion e = elementary charge, 1.6022 × 10 −19 C ε 0 = permittivity of free space 4 π ε 0 = 1.112 × 10 −10 C 2 /(J·m)
Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems.It was first developed as the method for calculating the electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry.
Siméon Denis Poisson. Poisson's equation is an elliptic partial differential equation of broad utility in theoretical physics.For example, the solution to Poisson's equation is the potential field caused by a given electric charge or mass density distribution; with the potential field known, one can then calculate the corresponding electrostatic or gravitational (force) field.
The electrostatic energy of the ion at site r i then is the product of its charge with the potential acting at its site , = =. There occur as many Madelung constants M i in a crystal structure as ions occupy different lattice sites.
In short, an electric potential is the electric potential energy per unit charge. This value can be calculated in either a static (time-invariant) or a dynamic (time-varying) electric field at a specific time with the unit joules per coulomb (J⋅C −1) or volt (V). The electric potential at infinity is assumed to be zero.
It can also be calculated (predicted) using the Born–Landé equation as the sum of the electrostatic potential energy, calculated by summing interactions between cations and anions, and a short-range repulsive potential energy term. The electrostatic potential can be expressed in terms of the interionic separation and a constant (Madelung ...
The screened potential is used to calculate the electronic band structure of a large variety of materials, often in combination with pseudopotential models. The screening effect leads to the independent electron approximation , which explains the predictive power of introductory models of solids like the Drude model , the free electron model ...