(23c) Molecular Models Using VBA To Determine Components In Petroleum Refining Processes

This work aims to build a database for classifying constituent components of asphaltenes in molecular groups. The classification of these compounds is reached by the similarity of their molecular weights with the use of homologous series groups, using data from the analysis of mass spectrometry and a search algorithm made in VBA language with the goal of identifying a molecule in a specific set of known molecules (database). The method proposed in this work is based on the classification of the compounds through their molecular weights, i.e., the compounds in a mixture are separated into classes by a mass difference previously set. Due to the fact that the database is generated from compounds whose composition is known, it is accepted that a given compound composition has all the possible compositions. To generate molecules based on knowledge of the oil composition, it is used the general formulas of organic compounds which are formed by homologous series. Such series are generated and their molecular weights are calculated and stored together with their molecular formulas, in ascending order of mass, being able to generate the molecular groups with the help of a computing routine in VBA language.