10 - Multiscale modeling studies for exploring lignocellulosic biomass structure

Abstract

This chapter contains a brief overview of computational multiscale modeling methods and their potential applications in the field of lignocellulosic biomass. The electronic structure and classical molecular dynamics method are discussed. The lignocellulosic biomass structure is evaluated based on multiscale modeling methods, and the stability and impact of moisture content are also described. The underlying interactions between lignocellulosic polymers, conformational changes of polymers, and pretreatment analysis are the focus. The implementation of a coarse-grained model for biomass and reactive force field molecular dynamics simulation is illustrated. Finally, an important conclusion is drawn to use state-of-the-art modern computational techniques towards the design and valorization of the molecular structure of lignocellulosic biomass and its conversion to value-added materials.