275162 Identification of Components of Petroleum Fractions by Molecular Weights for the Formation of Molecular Models

Monday, October 29, 2012
Hall B (Convention Center )
Tatiane Gercina de Vilas and Cláudio Oller, Chemical Engineering Department, University of São Paulo, São Paulo, Brazil

Molecular models are built based on the characterization of the composition of oil, which consists of detailed molecular information to know in order to identify the compounds present. Molecular weight is one of the most important parameters for the characterization of petroleum fractions and various physical properties can be calculated from it. This work aims to build a database for classifying constituent components of asphaltenes in molecular groups. The classification is done by the similarity of their molecular weights in groups of homologous series. This classification is done through the use of data from the analysis of mass spectrometry and a search algorithm in language VBA (Visual Basic for Applications) with the aim of identifying a molecule in a specific set of molecules known (database). Due to the fact that the database is generated from compounds whose composition is known, it is known that a given compound composition will have 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 and can therefore generate the molecular groups with the support of a computing routine in VBA language.

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See more of this Session: Poster Session: Systems and Process Design
See more of this Group/Topical: Computing and Systems Technology Division