Lignin is a heterogeneous aromatic polymer found in abundance in plant cell walls, where it imparts structure, provides defense against pathogens, and facilitates water and nutrient transport. Lignin conversion to value-added fuels and chemicals is an oft cited objective of biorefineries, but it remains challenging due to the inherent recalcitrance and heterogeneity of lignin. Computational studies of lignin are an important component of understanding its reactivity and structure, and have provided valuable insights into experimental lignin valorization efforts. This talk will describe our ongoing computational studies in lignin reactivity including (1) understanding inherent bond strengths in diverse lignin structures including in traditional lignin dimers, hydroxycinnamic acids, flavonoid-lignin complexes, and the recently discovered C-lignin based on caffeoyl alcohol units, (2) the reactivity of lignin in various catalytic environments of relevance to biorefineries, and (3) the development of a robust, general lignin force field for molecular mechanics studies.

Computational studies of lignin chemistry and structure

253rd National Meeting (2017)

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