By A A Askadskii
An method of the quantitative research of the impression of the chemical constitution of linear and community polymers on their houses is defined. The strategy is predicated at the illustration of the repeating unit of the polymer within the type of a collection of an harmonic oscillators which describe the thermal movement of atoms within the box of intra- and intermolecular forces, together with susceptible dispersion forces, dipole-dipole interactions, hydrogen and valency bonds. machine courses in response to this procedure also are awarded. they are often used for calculating greater than 50 primary actual and chemical constants of linear and community polymers in addition to low molecular drinks. The courses give the opportunity to unravel a right away challenge, i.e. quantitative review of the actual houses of polymers in response to their chemical nature, and a opposite challenge, i.e. computing device synthesis of polymers with the prescribed actual houses.
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Additional resources for Computational Materials Science of Polymers
There are three definitions of the free volume: 1) The free volume represents the difference between the true molar volume of the substance, VM, and its Van-der-Waals molar volume N A ∑ ∆Vi : ∆V = VM − N A ∑ ∆Vi = M / ρ − N A ∑ ∆Vi . 18) i The value of ∆V obtained in this way is often called ‘the empty volume’. Clearly, the empty volume depends on temperature, because the molar volume also depends on it: VM = M/ρ. 20) describe the temperature dependences of the empty volume. 2) The free volume represents the difference between the volumes of the substance at the absolute zero and at the assigned temperature; to put it differently, the free volume represents an excessive volume occurring as a result of thermal expansion of the substance.
These changes are usually analyzed with the help of a positron entrapment model. This model is qualitatively good in reflecting changes in the time spectra observed in polyimide deformation. Reduction of the lifetime of the short component, bound to annihilation in the undistorted part of the polymer, depends on the high rate of capture in the deformed sample. After partial contraction during recovery, the concentration of defects decreases and lifetime τ2 approaches the characteristic one of the original polymer.
Therewith, macropores may also be formed and their total volume may be quite high. If special synthesis methods are used, materials based on polymer networks may be obtained, which possess a large specific surface and extremely large pore radii . Clearly, such macropores are not defined by the packing density of macromolecules. They may be formed by loose packing of formations larger than macromolecules or may be caused by conduction of a chemical process of the network formation under special conditions .
Computational Materials Science of Polymers by A A Askadskii