Abstract
The dielectric constant in Coulomb’s Law, D, can quantify an empirical reduction of force. It can also quantify a reduction of electrostatic field as seen in classical electrostatic theory where the induced charge layer is assumed to be infinitely thin. The two approaches exemplify two traditions that have been used in parallel for decades. They produce Potential Energy Functions (PEFs) that differ by a factor of the permittivity, er. The classical electrostatic theory result can be incorporated into force field models with an effective dielectric function, Deff, which spans the induced charge layer and accommodates both traditions. The Deff function increases the magnitude of local terms as compared with cumulative long distance terms. It is shown that the Deff function reduces distance dependence of the radial PEF within the induced charge layer and improves computational stability for some systems including substrate in dilute salt solution. End use applications include pharmaceutical development (e.g. protein calculations with docking), materials development, solvation energy calculations and QM/MM calculations.
Highlights
The dielectric effect [1]-[10] is taught in many fields including chemistry, physics, and electrical engineering
The dielectric effect is the macroscopic manifestation of induced charge
Deff can be modeled as linear with distance. When this Deff is incorporated into the radial Potential Energy Functions (PEFs), it reduces distance dependence by a factor of r for interactions within the induced charge layer
Summary
The dielectric effect [1]-[10] is taught in many fields including chemistry, physics, and electrical engineering. Zoebisch associated dielectric effect) are foundational in all areas of chemistry including organic, physical, inorganic, biochemistry and electrochemistry. The abstract “total force acting on an individual charge” interpretation, depicted, is in Levine [10] and is consistent with textbooks on macroscopic electromagnetism [1]-[4]. These two interpretations represent two traditions that have been used in parallel for decades. It shows how the parallel traditions are consistent with distinct interpretations of the term “probe charge” used in mid-20th century textbooks.
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