Abstract
The approaches that derive the best predictions of physical properties of polymers from the chemical structure of their repeating unit are the van Krevelen, Bicerano, and Askadskii-Matveev. The potential of these three approaches is analyzed. All of the approaches are computerized and allow online predictions to be made. The PDTools and SYNTHIA programs are briefly overviewed, and the Cascade software (developed at the Nesmeyanov Institute of Organoelement Compounds) is described in detail. All of the approaches and the corresponding computer programs make it possible to estimate over 120 physical properties of polymers, including their volumetric, thermal, mechanical, thermophysical, optical, dielectric, and barrier properties. Particular attention is focused on the solubility and miscibility of polymers and on the properties of copolymers, polymer blends, and nanocomposites. The Cascade software provides the means to carry out computer syntheses of polymers with preset properties, the intervals of which are input by the user, and to calculate the dependences of these properties on temperature, plasticizer and nanoparticle concentrations, and nanoparticle size and shape.
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