Selection of structural elements of cross-linked polymers used in construction

Abstract

Introduction. For the first time, a model and a principle for constructing an appropriate computer program for the selection of polymer networks with a given interval of a number of physical characteristics are proposed. These characteristics include density, the temperature of the onset of intense thermal degradation, thermal conductivity, water permeability, and the stress-optical coefficient. As an example, 16 smallest base fragments are given, which, when attached to each other, allow the selection of structural fragments of repeating fragments of polymers of the following classes: polyolefins, vinyl polymers, polystyrene, polyamides, polyethers and polyesters, polycarbonates, polyetherketones, polyimides, polysulfides, polysulfones, silicone polymers, polyurethanes, cellulose derivatives, methacrylic polymers, etc. The purpose of the study is to develop a model for writing a computer program that allows the selection of structural fragments of network polymers possessing specified intervals of physical characteristics. For polymers used in the construction industry, the most important are the glass transition temperature, the stress-optical coefficient, density, water permeability, and thermal conductivity.
 
 Materials and methods. A repeating fragment of the network is selected from the smallest basic fragments, which are connected to each other using a control matrix of interactions. The matrix contains labels that allow you to control the interaction of carbon with three carbon atoms, with a carbon atom and two nitrogen atoms, with two carbon atoms and one oxygen atom, with two carbon atoms and one nitrogen atom, with four carbon atoms. There are also labels that control the interaction of carbon atoms included in the aromatic cycles with two carbon atoms and one oxygen atom, with four carbon atoms, with four nitrogen atoms, with two carbon atoms and one sulfur atom, and three oxygen atoms. This makes it possible to select a huge amount of cross-linked polymer.
 
 Results. As an example, the possible chemical structure of 14 cross-linked nodes of the polymer network is presented and the corresponding calculations are carried out, showing the adequacy of the model and the principle of constructing a computer program. The structures of the five cross-linked nodes of polymer network were used and the following physical characteristics of the resulting networks were calculated: density, the temperature of the onset of intense thermal degradation, water permeability, thermal conductivity, and the stress-optical coefficient. All these characteristics are important for the manufacture of building materials.
 
 Conclusions. The results of the work allow us to write a real computer program for the selection of repeating fragments of polymer networks that have a given interval of a number of important physical characteristics of network polymers. Among these characteristics are not only those listed above, but also other characteristics, such as glass transition temperature, Hildebrand solubility parameter, surface energy, heat capacity, intermolecular interaction energy, permittivity, etc.