SELECTIVE SYSTEM ANALYSIS TOOLS FOR IDENTIFYING THE PROPERTIES OF ACTIVE INGREDIENTS IN POLYMER COMPOSITIONS

Abstract

In this paper, a review of works using quantum-chemical methods and other mathematical modeling methods for the identification and control of the properties of polymer compositions is carried out. Some non-empirical methods are considered, as well as DFT methods and their role in modern research. The main stages of assessing the properties of polymer compositions are highlighted. Among them, the analysis of "structure-property," the control of the properties of polymer compositions both during polymerization and by varying active and passive additives. The main trends in the use of mathematical modeling for solving such problems are considered. The analysis of modern approaches used to study properties, among which neural networks and methods that require high-performance computing, is considered. Some of the models are described in detail, for example, the fundamental equations of the terminal model and the model of the penultimate unit. Examples also include the method of cellular automata, a mathematical model of the effect of an alternating electric field on a composite, the method of moments for calculating the average molecular weight, equations describing the polymerization process for high molecular weight compounds. This review also analyzed a new promising direction for using nanocomposites involved in the synthesis of new durable products with improved properties. The work carried out has shown that even at the same stages of assessing polymer compositions' properties, different quantum chemicals and other mathematical methods are used. The mathematical methods considered in this work can be systematized into three groups: modeling the structure-property relationship, controlling the properties during the synthesis of polymers, and controlling the properties of composite materials by changing the components of this composition.