Latest developments of models and calculation schemes for the quantitative analysis of the physical properties of polymers

Abstract

The latest models and calculation schemes for the quantitative analysis of a number of physical properties of polymers are described. Among the physical properties are the 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 loss 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 influence of temperature, the composition of copolymers, and homogeneous mixtures of polymers are taken into account. In the case of nanocomposites, the concentration of nanoparticles, their shape, size distribution, and orientation angles, the structure of polar groups grafted to the surface of nanoparticles, and the energy of intermolecular interactions are taken into account. Spherical nanoparticles, rectangular plates, and nanofibers are considered. The calculation scheme for the refractive index and the dielectric constant takes into account the effect of the plasticizing action of the remnants of the synthesis products, the solvent, and the nonlinearity on the Clausius–Mossotti function, the composition of the nanoparticles, and the temperature. All calculation schemes are computerized and allow automatic calculations after inputting into the computer the structure of the repeating unit of the polymer, as well as the shape and dimensions of the nanofillers.