Multiscale theory, modelling, and simulation of hemicellulose and lignin in solution

TL;DR

This review discusses multiscale modeling of hemicellulose and lignin in plant cell walls, emphasizing the 3D-RISM-KH method's role in understanding molecular interactions for biomass processing.

Contribution

It highlights the application of the 3D-RISM-KH molecular solvation theory to study hemicellulose and lignin interactions in plant cell walls.

Findings

Hemicellulose and lignin interactions are mainly hydrophobic and entropy-driven.

Water exclusion effects significantly influence molecular interactions.

Modeling insights aid biomass valorization and genetic engineering strategies.

Abstract

This review examines multiscale modelling approaches for cellulose nanocrystals (CNCs) and lignocellulosic plant cell walls, with a focus on hemicellulose and lignin interactions in aqueous environments. The three-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) is highlighted as a powerful molecular solvation theory applied in nanochemistry and biomolecular simulations. The method has been successfully employed to investigate hemicellulose hydrogels, the influence of hemicellulose composition on nanoscale forces in primary cell walls, and lignin-lignin and lignin-hemicellulose interactions. Findings indicate that these interactions are predominantly hydrophobic and entropy-driven, arising from water exclusion effects. Insights gained through this modeling framework deepen the understanding of molecular-scale forces in plant cell walls and inform strategies for biomass valorization, including genetic engineering and pretreatment technologies aimed at enhancing cellulose extraction and utilization.