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Abstract
New models and calculation schemes have been developed for the quantitative analysis of a number of physical properties of polymers — glass transition temperature, flow temperature of polymer nanocomposites, thermal conductivity, boiling point of polymer solutions, water absorption and water permeability of polymers and nanocomposites, strength, viscosity, storage and losses moduli, refractive index and dielectric constant. All calculation schemes are based on the structure of linear and cross-linked polymers; their degree of crystallinity, free volume, the effect of temperature, the composition of copolymers and homogeneous mixtures of polymers, the concentration of nanoparticles, their shape, size distribution, orientation angles, the structure of polar groups grafted to the surface of nanoparticles, the energy of intermolecular interactions are taken into account. All computational schemes are computerized and allow calculations to be carried out automatically after the introduction of the structure of a repeating unit of polymer unit into the computer, as well as the shape and size of nanofillers.
Highlights
In recent years, we have developed new and modified previous calculation schemes for the quantitative description of a number of physical properties of polymers
The concentration of nanoparticles, their shape, size distribution, orientation angles, the structure of polar groups grafted to the surface of the nanoparticles, the energy of intermolecular interactions are taken into account
Flow temperature Tf of polymer nanocomposites is calculated by the ratio, which includes the concentration and radius of the nanoparticles, the number of polar groups grafted on their surface, the density of the nanoparticles, the molecular weight of the polymer
Summary
We have developed new and modified previous calculation schemes for the quantitative description of a number of physical properties of polymers. Among the properties are the glass transition temperature, the flow temperature of polymer nanocomposites, thermal conductivity, boiling point of polymer solutions, water absorption and water permeability of polymers and nanocomposites, the strength, viscosity, storage and losses moduli, refractive index and dielectric constant. All design schemes are based on the structure of linear and cross-linked polymers; their degree of crystallinity, free volume, temperature effect, composition of copolymers and homogeneous mixtures of polymers are taken into account. All computational schemes are computerized and allow calculations to be carried out automatically after the introduction of the structure of a repeating unit of polymer into the computer, as well as the shape and size of nanofillers
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