An ab initio molecular dynamics analysis of lignin as a potential antioxidant for hydrocarbons
Radicals generated in oxidation enhance asphalt agglomeration and decomposition. Effectiveness of lignins as an antioxidant depends on their chemical composition. Lignins with a small HOMOLUMO gap can be effective oxidants for hydrocarbons. Lignins contain polar and active sites that affect their behavior as an antioxidant.
ab initio molecular dynamics lignin hydrocarbon oxidation