Construction and validation of the average molecular structure model of the bio-oil from solvent-thermal liquefaction of sawdust using molecular characterization and molecular simulation

Abstract

Bio-oil is a potential renewable energy source that can be used as a green alternative to fossil crude oil, such as biofuel or asphalt additive. There are various processes for the preparation of bio-oil, but the lack of research on the molecular level of bio-oil has led to limitations in its application. Modeling the molecular structure of bio-oil would help to explore the relationship between the chemical composition of and its macroscopic properties and applications. In this context, the first average molecular model of sawdust bio-oil was developed by analyzing bio-oil structural characterization data, then the model was optimized and validated using quantum mechanics theory and molecular simulation. The results show that the sawdust bio-oil can be abstracted as an aromatic compound with the molecular formula C50H74O19, the simulated spectra are in good agreement with the experimental spectra and the model parameters such as energy, density and solubility parameters are in line with the actual conditions of the bio-oil, which proves the reasonableness of the model.