(252e) Molecular Reconstruction of Esterified Pyrolysis Bio-Oil Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

In this work was modified and enhanced the methodology of structural representation through structural attributes employed in the characterization of complex mixtures as heavy petroleum oils from un-conventional and conventional analytics[1]. A Colombian esterified pyrolysis bio-oil obtained by fast pyrolysis of a mixture of softwoods was characterized by molecular representation. Information obtained by Fourier Transform ion cyclotron resonance mass spectrometry FT-ICR-MS (standard procedure in house) and results of bulk properties as analysis elemental (ASTM D4052), density measure by means of a digital densimeter (ASTM D4052) and, carbon residue by micro method (ASTM D4530), were used to represent molecularly the sample. The molecules were performed by Monte Carlo technique from chemical structural attributes. The new structural attributes considered in the methodology of molecular representation corresponding to oxygen groups (-O, -OH Aromatic, -OH Aliphatic, -O- Aromatic, -O- Aliphatic, =O). Each attribute in the sample can be represented by a probability distribution function (PDF), which are optimized to adjust the structures of pyrolysis oil and its composition to the experimental data. As a result, 300 molecules were generated. The bulk properties for esterified pyrolysis oil were in good agreement with the experimental structural information.

Acknowledgments

This work was supported by a Newton Fund award (reference number 275910721), Research Agreement No. 5211770 UIS-ICP.

References

[1] C. X. Ramírez et al., “Molecular Representation of Petroleum Residues Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Conventional Analysis,” Energy and Fuels, vol. 31, no. 12, pp. 13353–13363, 2017.