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Understanding Plant Biomass via Computational Modeling.

Shengfei Zhou¹, Kai Jin¹, Markus J Buehler¹

¹Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Mass. Ave 1-290, Cambridge, MA, 02139, USA.

Advanced Materials (Deerfield Beach, Fla.)

|September 18, 2020

Summary

Computational modeling of plant biomass, including cellulose, hemicellulose, and lignin, aids in understanding its structure and properties. This research reviews density functional theory and molecular dynamics for developing sustainable biomaterials.

Keywords:

cellulose density functional theory (DFT)hierarchical structures lignin materiomics molecular dynamics (MD)plant biomass wood

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Area of Science:

Biomass Science and Engineering
Materials Science
Computational Chemistry

Background:

Plant biomass, particularly wood, has historical significance as a structural material.
Biomass is a key resource for sustainable biorefineries and novel material development.
The plant cell wall comprises a complex matrix of cellulose, hemicellulose, and lignin.

Purpose of the Study:

To review the structure, properties, and reactions of cellulose, lignin, and wood cell walls.
To highlight the application of computational modeling in biomass research.
To explore the future role of computational methods in developing hierarchical biomass-derived materials.

Main Methods:

Review of studies utilizing density functional theory (DFT) for biomass analysis.
Review of studies employing molecular dynamics (MD) simulations for biomass properties.
Focus on widely used computational modeling approaches in plant biomass research.

Main Results:

Computational modeling provides crucial insights into the structure and properties of plant biomass.
DFT and MD are effective tools for studying cellulose, hemicellulose, and lignin.
Understanding biomass at a molecular level is key to unlocking its potential for new materials.

Conclusions:

Computational modeling plays a vital role in understanding plant biomass at the nanoscale.
These methods are essential for advancing the development of sustainable structural materials from biomass.
Future research will likely leverage computational approaches to design novel hierarchical materials.