Studying Aggregation of Lignin for Bio-oil Application as a Sustainable Energy Resource

Fast pyrolysis of biomass has emerged as a promising route for producing bio-oils (BO) that can partially replace fossil fuels in the energy and chemical sectors. However, bio-oils derived from this process, particularly those rich in reactive and oxygenated compounds, present considerable challenges regarding their storage, transport, and eventual utilization. One of the most critical obstacles is the inherent instability of bio-oils, which tend to undergo phase separation over time, limiting their direct application as transportation fuels and complicating subsequent upgrading processe. In this project, we aim to use Molecular dynamics (MD) simulations to investigate the aggregation of lignin in bio-oil systems. We will systematically model lignin in the presence of various alcohols and organic solvents, as well as sugars that are typically found in fast pyrolysis bio-oil. Further, we will investigate the influence of different types of lignin monomers, which are found in different biomass sources, on the phase stability of the corresponding bio-oil. Using molecular dynamics (MD) simulations, we will systematically investigate the interactions between lignin and various alcohols and organic solvents that are inherently present in fast pyrolysis bio-oil produced from biomass. By exploring how different solvents affect lignin aggregation, our work will help identify key solvent systems or additives that can minimize phase separation and improve bio-oil handling, storage, and upgrading efficiency. These simulations will help identify the key molecular interactions and parameters that affect lignin solubility and aggregation, which are critical factors in bio-oil phase stability.