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The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
Chapman–Enskog theory also predicts a simple relation between thermal conductivity, , and viscosity, , in the form =, where is the specific heat at constant volume and is a purely numerical factor. For spherically symmetric molecules, its value is predicted to be very close to 2.5 {\displaystyle 2.5} in a slightly model-dependent way.
The viscosity model for dilute gas, that is shown above, is widely used throughout the industry and applied science communities. Therefore, many researchers do not specify a dilute gas viscosity model when they propose a total viscosity model, but leave it to the user to select and include the dilute gas contribution.
The predictions of the first three models (hard-sphere, power-law, and Sutherland) can be simply expressed in terms of elementary functions. The Lennard–Jones model predicts a more complicated T {\displaystyle T} -dependence, but is more accurate than the other three models and is widely used in engineering practice.
One of the key predictions of the theory is the following relationship between viscosity , thermal conductivity, and specific heat : k = f μ c v {\displaystyle k=f\mu c_{v}} where f {\displaystyle f} is a constant which in general depends on the details of intermolecular interactions, but for spherically symmetric molecules is very close to 2. ...
They mimic the extremely strong ("infinitely elastic bouncing") repulsion that atoms and spherical molecules experience at very close distances. Hard spheres systems are studied by analytical means, by molecular dynamics simulations, and by the experimental study of certain colloidal model systems.
The simplest form of coarse-graining is the united atom (sometimes called extended atom) and was used in most early MD simulations of proteins, lipids, and nucleic acids. For example, instead of treating all four atoms of a CH 3 methyl group explicitly (or all three atoms of CH 2 methylene group), one represents the whole group with one pseudo ...
Viscosity is a measure of a fluid's rate-dependent resistance to a change in shape or to movement of its neighboring portions relative to one another. [1] For liquids, it corresponds to the informal concept of thickness; for example, syrup has a higher viscosity than water. [2]