Polarization effects, geometry describing

Interfacial polarization in biphasic dielectrics was first described by Maxwell (same Maxwell as the Maxwell model) in his monograph Electricity and Magnetism of 1892.12 Somewhat later the effect was described by Wagner in terms of the polarization of a two-layer dielectric in a capacitor and showed that the polarization of isolated spheres was similar. Other more complex geometries (ellipsoids, rods) were considered by Sillars as a result, interfacial polarization is often called the Maxwell-Wagner-Sillars (MWS) effect. 

The RTE is a simplified form of the complete Maxwell equations describing the propagation of an electromagnetic wave in an attenuating medium. The simplified RTE does not include the effects of polarization of the radiation or the influence of nearby particles on the radiation scattered or absorbed by other particles (dependent scattering or absorption). For example, if polarization effects are present (as they are when reflections occur at off-normal incidence from polished surfaces or in reflections from embedded interfaces), then the analyst should revert to complete solution of the Maxwell equations, which is a formidable task in complex geometries Delineating the bounds of applicability of the radiative transfer equation is an area of active research. 

MD simulations of electrolytes for lithium batteries retain the atomistic representation of the electrolyte molecules but do not treat electrons explicitly. Instead the influence of electrons on intermolecular interactions is subsumed into the description of the interatomic interactions that constitute the atomistic potential or force field. The interatomic potential used in MD simulations is made up of dispersion/ repulsion terms. Coulomb interactions described by partial atomic charges, and in some cases, dipole polarizability described by atom-based polarizabilities. The importance of explicit inclusion of polarization effects is considered below. In the most accurate force fields, interatomic potentials are informed by high-level QC calculations. Specifically, QC calculations provide molecular geometries, conformational energetic, binding energies, electrostatic potential distributions, and dipole polarizabilities that can be used to parameterize atomic force fields. 

The examples in the previous section give a comprehensive overview of application areas where molecular rotors have become important fluorescent reporters. Current work on the further development of molecular rotors can broadly be divided into three areas photophysical description, structural modification, and application development. Although a number of theories exist that describe the interaction between a TICT fluorophore and its environment, the detailed mechanism of interaction that includes effects such as polarity, hydrogen bonding, or size and geometry of a hydrophobic pocket are not fully understood. Molecular simulations have recently added considerable knowledge, particularly with... 

The continuation of the strategy presents at this point a bifurcation. The solute M may be described with a semiclassical procedure similar to that used for solvent molecules, or with a QM approach. The first method is often called classical (or semiclassical) MM description [3], the second a combined QM/MM approach [4], The physics of the first method is rather elementary, but notwithstanding this it opened the doors to our present understanding of the solvation of molecules. The second method is markedly more accurate, because the QM description of the solute has the potential of taking into account subtler solvent effects, such as the solvent polarization of the solute electronic polarization and the changes in geometry within M. 

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