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 procedure relies at the illustration of the repeating unit of the polymer within the type of a suite 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 line with this process also are offered. 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 chance to resolve an immediate challenge, i.e. quantitative review of the actual homes of polymers in accordance with their chemical nature, and a opposite challenge, i.e. machine synthesis of polymers with the prescribed actual houses.
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Extra info for Computational Materials Science of Polymers
The value of k). Table 4 indicates the chemical structure and numerical values of coefficients of the molecular packing of some glassy polymers. It also shows that first approximations of the values of k for each of them are equal, indeed. To demonstrate this experimental fact more clearly, Figure 6 displays the dependence of density ρ of various polymers on the relation M N A ∑ ∆Vi . 726 C O O SO 2 —CH2—CH2— CH2 CH CH3 CH2 CH2 CH NH C O (CH2)4 O C NH O O Figure 6. Dependence of density ρ on ∑ ∆' L L the values of ρ determined experimentally fit well the same linear dependence on the relation of atoms mass on their volume.
Let us consider the results of measurements of PTMSP films porous structure because of their aging. Long-term relaxation of PTMSP films was investigated with the help of measuring positron lifetime spectra. As Table 9 and Figure 9 indicate displaying a series of characteristics of time spectrum decomposition into three components and the calculated radius of micropores R, and durability of samples aging, lifetime of the long-living component decreases with growth of PTMSP exposure time at room temperature.
Comparison with the results of measurements in model polymers (see Table 8) indicates that neither the presence of an unsaturated bond, nor the presence of a side group or silicon atom separately is the explanation of so high τD for PTMSP. 90 Two suggestions about the reasons of anomalous long average lifetime of positrons in PTMSP can be made. First, molecular structure of the repeat unit allows a supposition that a high concentration of bulky, low-mobile side groups creates a porous structure with the pore size of about Van-der-Waals volume of –Si≡C3H9 side fragment.
Computational Materials Science of Polymers by A A Askadskii