Understanding Plant Biomass via Computational Modeling

Plant biomass, especially wood, has been used for structural materials since ancient times. It is also showing great potential for new structural materials and it is the major feedstock for the emerging biorefineries for building a sustainable society. The plant cell wall is a hierarchical matrix of mainly cellulose, hemicellulose, and lignin. Herein, the structure, properties, and reactions of cellulose, lignin, and wood cell walls, studied using density functional theory (DFT) and molecular dynamics (MD), which are the widely used computational modeling approaches, are reviewed. Computational modeling, which has played a crucial role in understanding the structure and properties of plant biomass and its nanomaterials, may serve a leading role on developing new hierarchical materials from biomass in the future.

Automated summary

Plant biomass, especially wood, has long been used as structural materials and is showing great potential for developing new structural materials. This article reviews the structure, properties, and reactions of cellulose, lignin, and wood cell walls using computational modeling methods, such as density functional theory (DFT) and molecular dynamics (MD), which may play a leading role in developing new hierarchical materials from biomass in the future.