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.

中文翻译：

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计算聚合物物理性质的方法

van Krevelen，Bicerano和Askadskii-Matveev是从重复单元的化学结构中得出聚合物物理性能最佳预测的方法。分析了这三种方法的潜力。所有的方法都是计算机化的，并允许进行在线预测。简要概述了PDTools和SYNTHIA程序，并详细描述了Cascade软件（由Nesmeyanov有机化合物研究所开发）。所有这些方法和相应的计算机程序都可以估算聚合物的120多种物理性质，包括其体积，热，机械，热物理，光学，介电和阻隔性能。特别要注意的是聚合物的溶解性和互溶性以及共聚物的性能，聚合物共混物和纳米复合材料。Cascade软件提供了一种方法，可以执行具有预设特性的聚合物的计算机合成，用户可以输入其间隔，并计算这些特性对温度，增塑剂和纳米粒子浓度以及纳米粒子尺寸和形状的依赖性。