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When the area of interest is the size of a molecule (specifically, a long cylindrical molecule such as DNA), the adsorption rate equation represents the collision frequency of two molecules in a diluted solution, with one molecule a specific side and the other no steric dependence, i.e., a molecule (random orientation) hit one side of the other ...
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.
Volumetric flux, the rate of volume flow across a unit area (m 3 ·m −2 ·s −1). (Darcy's law of groundwater flow) Mass flux, the rate of mass flow across a unit area (kg·m −2 ·s −1). (Either an alternate form of Fick's law that includes the molecular mass, or an alternate form of Darcy's law that includes the density.)
If there is a change in the potential energy of a system; for example μ 1 >μ 2 (μ is Chemical potential) an energy flow will occur from S 1 to S 2, because nature always prefers low energy and maximum entropy. Molecular diffusion is typically described mathematically using Fick's laws of diffusion.
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]
In most contexts a mention of rate of fluid flow is likely to refer to the volumetric rate. In hydrometry, the volumetric flow rate is known as discharge. Volumetric flow rate should not be confused with volumetric flux, as defined by Darcy's law and represented by the symbol q, with units of m 3 /(m 2 ·s), that is, m·s −1. The integration ...
In a nozzle or other constriction, the discharge coefficient (also known as coefficient of discharge or efflux coefficient) is the ratio of the actual discharge to the ideal discharge, [1] i.e., the ratio of the mass flow rate at the discharge end of the nozzle to that of an ideal nozzle which expands an identical working fluid from the same initial conditions to the same exit pressures.
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.