Method for Determining the Sequence of Reactions to Predict the Consequences of Technogenic Pollution

Abstract

To predict the negative consequences of man-made pollution with harmful substances, a method for determining possible ways of chemical reactions taking into account the chemical and thermodynamic properties of a given set of components, the theoretical foundations of chemical stoichiometry and thermodynamics, patterns of influence of thermodynamic parameters on the direction of chemical reactions. In this regard, chemical objects were presented in the form of multidimensional vectors, taking into account thermodynamic parameters, for the calculation of which used the methods of chemical thermodynamics. The generation of chemical reactions was carried out using the methods of mathematical statistics and combinatorics, and to determine the sequences of chemical reactions, the methods of graph theory. It is proposed to write a chemical compound as the sum of basis vectors, which allowed to represent compounds and interactions between them in n-dimensional space and to determine possible chemical interactions with the help of the main principles of work with integer vector space. Three conditions for the possibility of chemical interaction by this method are clarified and the values of enthalpy and Gibbs energy of each reaction are introduced, which are determined by the values of the corresponding potentials for each of the compounds. For the convenience of the image and further calculations, the element-enthalpy and element-gibs spaces were used separately. An algorithm for this method is created and tested, features for different boundary conditions of its use are studied, its efficiency on real chemical reaction systems is checked. An algorithm for determining the possibilities of chemical reactions in multicomponent systems to determine their man-made load on the environment is proposed.