(140e) Molecular Models Using VBA to Optimize the Process of Petroleum Refining

Molecular models in the process of petroleum refining are the basis for improve understanding into optimization and control on petroleum processes. The modern analytic technologies such as gas chromatography, high-performance liquid chromatography, and mass spectroscopy, can characterize most petroleum fractions. This makes it possible to obtain the molecular compositions of streams in refining processes. On the basis of feed compositions and parameters, molecular models can be built for the reaction and separation units to predict product molecular compositions and properties. This work makes the combination between information from mass spectroscopy analysis and algorithm search in VBA (Visual Basic for Application) for identify a specific molecule in groups of known molecules. The method proposed in this work is based on classifying compounds by their molecular masses, i.e., the compounds present in a mixture will be separated into classes by a mass difference as small as you want. You can thus see which group of molecules previously generated a oil compound belongs by its molecular mass. As these groups were generated by compounds which are of a known composition, it is known that composition of a given compound will have between the possible compositions. To generate molecules based on knowledge of components of oil, we used the formulas of general organic compounds, which are formed by homologous series. Homologous series are series of organic compounds with similar chemical properties whose components differ by a constant reactive molecular mass (CH2). These series are generated and their molecular weights are calculated and arranged in increasing order of mass to be generated by the groups developed a computational procedure in VBA.