(383b) Estimation of Biomass Pyrolysis Oil Oligomer Properties through Analysis with High Resolution Mass Spectrometry Coupled with Reaction Modeling
In this presentation, we will use results from high-resolution FT-ICR MS analysis of bio-oils coupled with simple combinatoric modeling to simulate pyrolysis fragmentation to propose molecular structures for abundant bio-oil oligomers. The fragmentation modeling is used to build up a library of oligomers to which FT-ICR MS-detected peaks can be matched. Once these molecular structures have been proposed, then their properties can be estimated (via group contribution methods and other possible correlations). Some of these properties include normal boiling point, heat of vaporization, and solubility parameters.
At present, a total of 50 structures have been assigned to detected MS peaks with high abundance among three contrasting bio-oils. Importantly, we show that these structures can be reached beginning from unmodified cellulose-derived oligomers, while at the same time producing H2O, CO and C2-C3 light volatile organics. Figure 1 depicts a potential fragmentation pathway that yields C8H14O7, one of the top-abundance peaks in FT-ICR MS analysis.
Based on the resulting structure, it is then possible to estimate properties of the molecule with the prescribed structure. For example, cellobiosan (another abundant bio-oil product) has been estimated to have normal boiling point of 555 C and total solubility parameter of 41 MPa1/2. Ongoing work will extend this property prediction analysis to further assigned/proposed oligomeric structures corresponding to high-abundance peaks detected in FT-ICR MS analysis of bio-oil.