Using the method of calculating the total molar energy of cohesion to choose the most effective plasticizer

Abstract

It is known that products made of polar, crystallized, and high-strength polymers (polyamides, polyesters, cellulose triacetate, polyvinyl chloride, etc.) lose their initial properties that reduce reliability and durability in the process of operation and even during long-term storage due to the increase in internal stresses in them caused by crystallization processes over time. To reduce the impact of such processes on the properties of polymer products, special substances are introduced into their composition, plasticizers, the selection of which is usually carried out empirically, which is not always successful. We proposed in this study to use the ratio of the calculated total molar volumetric energy of cohesion of the compound (the cumulative interaction of interatomic and intermolecular forces in the composition of the compound) to its molecular weight as the specific mass total energy of cohesion, which can be compared with a similar indicator for a plasticizing polymer. The use of such an approach makes it possible to purposefully, even before experimental verification, evaluate the suitability of using this or that compound, oligomer, or polymer as a plasticizer (or modifier), or develop a molecular structure of a new, necessary compound with the inclusion of certain groups in its composition for the purpose of further use as a plasticizer or modifier. In addition, there is an opportunity to monitor the influence of individual structural components of a new compound, oligomer or polymer, its molecular weight, side substituents and their nature on the value of the specific mass total energy of cohesion, as well as to reduce the time for performing research works in this direction and expenses for their implementation.