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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]
Note that different definitions of the molecular diameter, as well as different assumptions about the value of atmospheric pressure (100 vs 101.3 kPa) and room temperature (293.17 K vs 296.15 K or even 300 K) can lead to slightly different values of the mean free path.
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.
With a constant pressure, the voltage needed to cause an arc reduced as the gap size was reduced but only to a point. As the gap was reduced further, the voltage required to cause an arc began to rise and again exceeded its original value. For a given gas, the voltage is a function only of the product of the pressure and gap length.
The point of zero charge (pzc) is generally described as the pH at which the net electrical charge of the particle surface (i.e. adsorbent's surface) is equal to zero. This concept has been introduced in the studies dealing with colloidal flocculation to explain why pH is affecting the phenomenon.
For example, replacing m with q (total charge) and m 0 with q 0 (charge of each object) in the above equation will lead to a correct expression for charge. The number density of solute molecules in a solvent is sometimes called concentration , although usually concentration is expressed as a number of moles per unit volume (and thus called ...
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.