This research is also supported by Shell Global Solutions, Houston, TX.
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Molecular Basis for Petroleum Distillation Gregory S. Boebinger, Florida State University, DMR 0654118 Ion Cyclotron Resonance User Program Petroleum crude oil refining produces various distillation products: naphtha, gasoline, jet fuel, kerosene, lube oil, etc. “Petroleomics”, the complete and detailed chemical analysis of petroleum, has been enabled by applying the highest magnetic field to Fourier transform ion cyclotron resonance (FT- ICR) mass spectrometry. FT-ICR can sort the components of distillation products according to the number of Hydrogen, Carbon, Nitrogen, Oxygen and Sulfur atoms in each molecule. Or, as in the figure here, they can be sorted by the number of carbon atoms and “double bond equivalents (DBE = number of carbon rings plus double bonds). Note that the higher molecular weight components distill at higher temperature. Number of molecules containing only carbon and hydrogen in a given petroleum distillation product, plotted versus number of carbon atoms and double bond equivalents (see text) McKenna, A. M.; Blakney, G. T.; Xian, F.; Glaser, P. B.; Rodgers, R. P.; Marshall, A. G. Energy & Fuels 2010, 24, 2939-2946. McKenna, A. M.; Purcell, J. M.; Rodgers, R. P.; Marshall, A. G. Energy & Fuels 2010, 24, 2929-2938. This research is also supported by Shell Global Solutions, Houston, TX. C arbon N um ber DBE 60 40 20 0 60 40 20 0 H ydrocarbon C lass 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 – 538 °C 538 -593 °C 593 + °C C 36 DBE 10 C 42 DBE 12 C 63 DBE 16 C 52 DBE 12 DBE C arbon N um ber DBE 60 40 20 0 60 40 20 0 H ydrocarbon C lass 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 – 538 °C 538 -593 °C 593 + °C C 36 DBE 10 C 42 DBE 12 C 63 DBE 16 C 52 DBE 12 DBE Carbon Number DBE 60 40 20 0 60 40 20 0 Hydrocarbon Class 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 –538 °C 538 -593 °C 593 + °C C 36 D B E 10 C 42 D B E 12 C 63 D B E 16 C 52 D B E 12 DBE Carbon Number DBE 60 40 20 0 60 40 20 0 Hydrocarbon Class 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 –538 °C 538 -593 °C 593 + °C C 36 D B E 10 C 42 D B E 12 C 63 D B E 16 C 52 D B E 12 DBE Carbon Number DBE 60 40 20 0 60 40 20 0 Hydrocarbon Class 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 –538 °C 538 -593 °C 593 + °C C 36 D B E 10 C 42 D B E 12 C 63 D B E 16 C 52 D B E 12 DBE Carbon Number DBE 60 40 20 0 60 40 20 0 Hydrocarbon Class 20 40 60 80 100 20 40 60 80 100 371 -510 °C 510 –538 °C 538 -593 °C 593 + °C C 36 D B E 10 C 42 D B E 12 C 63 D B E 16 C 52 D B E 12 DBE
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Molecular Basis for Petroleum Distillation Gregory S. Boebinger , Florida State University, DMR 0654118 Ion Cyclotron Resonance User Program. - PowerPoint PPT Presentation
Transcript of This research is also supported by Shell Global Solutions, Houston, TX.
Molecular Basis for Petroleum DistillationGregory S. Boebinger, Florida State University, DMR 0654118
Ion Cyclotron Resonance User Program
Petroleum crude oil refining produces various distillation products: naphtha, gasoline, jet fuel, kerosene, lube oil, etc. “Petroleomics”, the complete and detailed chemical analysis of petroleum, has been enabled by applying the highest magnetic field to Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry.
FT-ICR can sort the components of distillation products according to the number of Hydrogen, Carbon, Nitrogen, Oxygen and Sulfur atoms in each molecule. Or, as in the figure here, they can be sorted by the number of carbon atoms and “double bond equivalents (DBE = number of carbon rings plus double bonds). Note that the higher molecular weight components distill at higher temperature.
Number of molecules containing only carbon and hydrogen in a given petroleum distillation product, plotted versus number of carbon atoms and double bond equivalents (see text)
McKenna, A. M.; Blakney, G. T.; Xian, F.; Glaser, P. B.; Rodgers, R. P.; Marshall, A. G. Energy & Fuels 2010, 24, 2939-2946.
McKenna, A. M.; Purcell, J. M.; Rodgers, R. P.; Marshall, A. G. Energy & Fuels 2010, 24, 2929-2938.
This research is also supported by Shell Global Solutions, Houston, TX.
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36
DBE 10C42
DBE 12
C63
DBE 16C52
DBE 12
DBE
Molecular Basis for Petroleum Distillation Gregory S. Boebinger, Florida State University, DMR 0654118
Ion Cyclotron Resonance User Program
Petroleomics at high magnetic field reveals that the addition of each Nitrogen, Oxygen or Sulfur atom to a hydrocarbon molecule in petroleum requires removal of two or three carbons to produce the same boiling point: compare the red arrows for molecules with only carbon and hydrogen (top panels) to those for molecules with carbons, hydrogens and two sulfurs (bottom panels).
Thus, one can predict the (economically important) distillation profile for a crude oil, based on its detailed chemical composition--one of the first uses of "petroleomics" to predict the properties and behavior of crude oil. We are applying the same approach to predict deposits, corrosion, and formation of oil/water emulsions, and to monitor oil spills.
Carbon Number
DBE
60
40
20
060
40
20
0
S2 Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °CC56
DBE 16C47
DBE 13
C39DBE 12
C35DBE 9
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
S2 Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °CC56
DBE 16C47
DBE 13
C39DBE 12
C35DBE 9
DBE
Molecules with Two-Sulfur Atoms
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36DBE 10
C42DBE 12
C63DBE 16
C52DBE 12
DBE
Carbon Number
DBE
60
40
20
060
40
20
0
Hydrocarbon Class
20 40 60 80 100 20 40 60 80 100
371 - 510 °C 510 – 538 °C
538 - 593 °C 593+ °C
C36DBE 10
C42DBE 12
C63DBE 16
C52DBE 12
DBE
Molecules without any Sulfur Atoms
