“Chemical Triangle” as a modern intellectual basis for digital systematization of energy characteristics of substances

Abstract

It was shown that sustainable power and mechanical engineering relies primarily on chemical transformation of matter, since a chemical substance (in the form of homo- and heteronuclear compounds of elements) is the most accessible type of substance on Earth. As a result, low-, oligo- and high-molecular and non-molecular (metallic and ionic) chemicals and products (fuels, polymers, alloys, glasses, etc.) are primary raw materials for production of thermal and electrical energy, as well as materials needed for alternative energy production. It was noted that the main drawback of the modern expert system for assessing the energy properties of substances used as fuels is not taking into account the influence of the chemical bond type on its energy and energy characteristics of fuels in general. It was shown that the solution to this problem is possible through the use of the unified model of chemical bond of elements, which considers any chemical bond as an overlay (resonance) of a 100% covalent bond with either metal or metal and ionic components, with a subsequent assessment of the effect of each of them on total energy of the mixed bond. This model is the fundamental basis of the System of chemical bonds and compounds (SCBC) in the form of the “Chemical Triangle”. The possibility of using the “Chemical Triangle” as a modern intellectual basis for digital systematization and creation of a database of energy characteristics of various substances based on homo- and heteronuclear compounds of elements was shown. A computer database was developed to assess the complex impact of composition and chemical bond type on its energy characteristics, structure and properties of substances and materials.