STOCHASTIC GENERATION OF AVERAGE MOLECULAR STRUCTURES FROM ANALYTICAL CHEMISTRY CHARACTERIZATION DATA OF COMPLEX ORGANIC SYSTEMS

The conversion of a given compound die during a chemical process is a reflection of its molecular structure. This is the reason why in the last decades, a whole array of methodologies has been developed to convert the characterization data of oil and its derivatives into molecular structures. This would help enormously in the design and optimization of the conversion processes of oil and its derivatives. In this work, an algorithm is presented that allows converting analytical chemistry characterization data (H-1 NMR, VPO and elemental analysis) of complex organic systems into stochastically generation molecular structures. This algorithm is a support tool for the development of computational programs for generating average molecular structures. The methodology proposed in that study was applied to the characterization data of asphalt fractions, reported in the literature, generating average molecular structures similar to these.