Information evaluation of chemical structures by modeling arithmetic graphs
Armen Vasil Petrosyan · 2016
The article is devoted to the investigation of correlative properties of different discrete objects including arithmetic graphs, polyhedrons, chemical graphs, information amounts and different properties of other structures. The main difficulty of this problem is the efficient separation of equivalence classes into elements in the discrete structure. One of such methods of classification is to encode the discrete object through the properties of an arithmetic graph. The theory of arithmetic graphs is taken as a basis for encoding. Encoded polyhedral arithmetic graphs with their equivalence classes are introduced in the given examples, for which an information amount is calculated by Shannon’s classical formula. The results of the research reveals the correlation/interrelation between materia, energy and information. Initially, the proposed method was applied to polyhedral arithmetic graphs. For those discrete objects, the correlation coefficient has been calculated between the side surfaces, the total length of the edges, and the information amounts. The method has also been used in designing the processes of mathematical modeling of circuits. Upon obtaining positive results, the method mentioned above was appropriated in the field of chemistry. Chemical substances with their structures were introduced as polyhedral arithmetic graphs. By the way, those structures are coded by the “Nature”. The encodings of the chemical graph nodes are the atoms, while the interatomic covalent bonds are the edges of the graph. The method has allowed to carry out calculations of information amount, which, in its turn, has given an opportunity to calculate the correlation coefficients depending on the results of the known chemical experiments. Some examples are as follow: Chemical structures - hydrocarbon spirits – “Solubility in water” Chemical structures – “melting”, “boiling” temperatures of gases. The results are presented in tables 1, 2 in the section below representing the main results of the research. The calculation results are quite good depending on the chemical and physical properties of substances. The main results of the research A method for calculating information amount is developed. A method for information assessment of arithmetic polyhedrons as well as chemical graphs is developed. An automated system is created by the methods mentioned above. A calculation and analyses of correlation coefficients introduced in the form of tables. The developed automated system has a simple window operating in a dialogue mode for the user which allows him/her to calculate the amount of information in the given structure. The package enables to introduce the results in diagrams and figures. The results are expressed in terms of the correlation/interrelation between materia, energy and information; this correlation is demonstrated in exothermic and endothermic chemical reactions.