Probing the dynamics of lignin derived monomers to parametrise molecular dynamics simulations

Cresols, anisole and guaiacol are small aromatics that are involved in numerous industrial processes and are significant intermediates in the transformation of lignin from biomass for producing fuels and value-added chemicals. These molecules contain hydroxyl and methoxyl functionalities common to lignin and have different molecular shapes, which will likely impact their mobility. Bulk liquid mobility is often a limiting step in extraction, separation and catalysed conversion processes. We propose to use QENS to study the diffusion and local motions of the o- and m-cresol isomers (having already studied p-cresol) from 340 - 390 K, and given enough time we also wish to study anisole and guaiacol dynamics. This study will help us analyse the accuracy of molecular dynamics (MD) simulations applying current OPLS force-fields which have already been performed. QENS can be used as an additional metric for parametrising classical computational models that were manufactured to replicate thermodynamic properties only. Accurately simulating intermolecular interactions to replicate the diffusion mechanisms of liquids precedes mobility studies upon their confinement in catalysts for their conversion.