In order to investigate molecular interactions and cluster parameters, a computer-aided analysis of thermophysical data from electronic databases for pure gases has been developed. As an advanced forum for education in thermodynamics, pure gases can be used. This method is based on the corresponding expansion of thermophysical values by degrees of monomer fraction density in the Mass Action Law sequence. In this process, the series expansion terms directly represent the properties of the corresponding cluster fractions, unlike the viral expansion by total density powers. Among thermophysical properties, internal energy was selected as the most informative for this process. The thermal analysis of its series expansion coefficients allows the temperature dependencies of the parameters of the pair bond, the bond energies of the clusters and the equilibrium constants, the soft structural transitions between the dominant cluster isomers, to be calculated. The application of the method to various pure gases, including van der Waals noble and molecular gases, and polar molecular interactions, brings the characteristics of unknown clusters of gases under investigation. The Thermal Area No trivial isotopic effects are shown by the study of ordinary and heavy water vapours. In addition to dispersion forces, the unpredictable growth of pair bond energy with temperature in Alkanes points to the presence of certain unknown molecular interaction forces in hydrocarbons. High bond-energy values for polar molecular clusters open up opportunities for alternative investigative approaches, including spectroscopic methods. The complex use of computer-added methods of analysis and spectroscopy can be very productive.
Author (s) Details
Computer and Information Systems Department, Russian New University (ROSNOU) Moscow, Russia.
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