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Partial atomic charges are used in molecular mechanics force fields to compute the electrostatic interaction energy using Coulomb's law, even though this leads to substantial failures for anisotropic charge distributions. [1] Partial charges are also often used for a qualitative understanding of the structure and reactivity of molecules.
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
Under an idealized reaction condition for A + B → product in a diluted solution, Smoluchovski suggested that the molecular flux at the infinite time limit can be calculated from Fick's laws of diffusion yielding a fixed/stable concentration gradient from the target molecule, e.g. B is the target molecule holding fixed relatively, and A is the ...
If positive and negative charges are both present in equal amounts, then this is the isoelectric point. Thus, the PZC refers to the absence of any type of surface charge, while the IEP refers to a state of neutral net surface charge. The difference between the two, therefore, is the quantity of charged sites at the point of net zero charge.
A water model is defined by its geometry, together with other parameters such as the atomic charges and Lennard-Jones parameters. In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods.
This method is used to find depletion force strength by adhering to a static plate one particle in a dispersion particle doublet and applying shear force through fluid flow. The drag created by the dispersion particles resists the depletion force between them, pulling the free particle away from the adhered particle. A force balance of the ...
Upon the application of pressure on a test solution, liquid starts to flow and to generate an electric potential. This streaming potential is related to the pressure gradient between the ends of either a single flow channel (for samples with a flat surface) or the porous plug (for fibers and granular media) to calculate the surface zeta potential.
In particular, experiments on the diffusion of foreign material in a turbulent water stream, [6] vertical structure of water in lake bodies, [7] and lowest part of the atmosphere [8] found experimental evidence that eddy diffusion is indeed stronger than molecular diffusion and generally obeys the theory originally developed by G. I. Taylor ...