Understanding Plant Biomass via Computational Modeling
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 18, 2020
- Source ID
- 10.1002/adma.202003206
Entities
People
- Kai Jin
- Markus J. Buehler
- Shengfei Zhou
Organizations
- Air Force Office of Scientific Research
- Army Research Office
- Massachusetts Institute of Technology
- National Institutes of Health
- Office of Naval Research