The objetive of this work is to generate a set of representative molecules for a vacuum residue by molecular reconstruction, based on information obtained by mass spectrometry ultra-high resolution FT-ICR-MS and complementary analytic of each cuts of distillation molecular. With the aim of obtaining a better understanding of the structures forming the vacuum residue studied, it was fractionated by molecular distillation, the temperatures are used for the separation of the bottom of vacuum were: 518, 581 and 644 ° F at a pressure constant of 1e-4 Torr, the whose atmospheric equivalent temperature values ​​- AET are: 1117.4, 1193 and 1268 F respectively. Each of the fractions obtained was analyzed by mass spectrometry ultra high resolution FT-ICR-MS (Mass spectra were obtained with a Bruker SolariX 15.2 T FT-ICR mass spectrometer (Bruker Daltonics, Bremen, Germany)), under the technical ESI (±) and APPI(+) and also characterized by conventional analisys (SARA, distribution of aromatics, % carbon,% hydrogen,% Conradson Carbon, refractive index, true-TBP boiling point, density and molecular weight), information used in molecular reconstruction vacuum residue. The methodology proposed by Neurock 1992 and Trauth 1993 is used for molecular reconstruction to generate a model system, in this work was incorporated the multi-feed reconstruction whose reconstruction parameters properties of two or more streams in the generation of a set of representative molecules and characterization provided by FT-ICR. Calculating properties of each molecule is made by group contribution and subsequently mixing properties are obtained. As a result a set of 100 molecules that mimic the actual properties of the cargo, with an average error between the calculated and experimental properties no greater than 5% was obtained. Molecules model obtained will be used in the development of simulation models in commercial simulators for the evaluation and optimization of processes such as thermal cracking and hydrocracking.

Molecular reconstruction of vacuum residue from molecular distillation cuts and FT-ICR-MS

249th National Meeting (2015)

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