Advances in Multiscale Modeling of Lignocellulosic Biomass

Abstract

Applications and associated processing technologies of lignocellulosic biomass are becoming increasingly important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding availability and capabilities of high-performance computing present an unprecedented opportunity to accelerate development of technologies surrounding lignocellulose utilization.In order to realize this potential, suitable modeling frameworks must be constructed that effectively capture the multiscale complexity and tremendous variety exhibited by lignocellulosic materials. In our assessment of previous endeavors toward this goal, several important shortcomings have been identified: (1) the lack of multiscale integration strategies that capture emergent properties and behaviors spanning different length scales and (2) the inability of many modeling approaches to effectively capture the variability and diversity of lignocellulose that arise from both natural and process-induced sources. In this Perspective, we survey previous modeling approaches for lignocellulose and simulation processes involving its chemical and mechanical transformation and suggest opportunities for future development to enhance the utility of computational tools to address barriers to widespread adoption of a renewable bioeconomy.

Development of the drop Freezing Ice Nuclei Counter (FINC), intercomparison of droplet freezing techniques, and use of soluble lignin as an atmospheric ice nucleation standard

“…An alternative to mineral dust, cellulose, and Snomax is the use of a water-soluble organic material as a standard in immersion freezing experiments. Here, we show that commercial lignin, a complex organic polymer from the cell wall structure of vascular plants (Ciesielski et al, 2020), can serve as a reproducible standard for ice nucleation across different immersion freezing techniques. Indeed, lignin is a water-soluble macromolecule with an ice nucleating activity, thereby qualifying it as an INM (Pummer et al, 2015;Bogler and Borduas-Dedekind, 2020;Steinke et al, 2019).…”

Lignocellulosic biomass as sustainable feedstock and materials for power generation and energy storage

“…The ten meters of trunks raise the tree crown to get more sunlight, which is essential for photosynthesis and provides the building material to protect it from natural disasters [14]. At millimeter scale, the primary cells in gymnosperms, also called tracheids, are about 2-4 mm in length and 20-40 lm in diameter, which perform as the structural support and serve for the transportation of water and nutrients [20,38]. Multiple layers with different compositions and nanoscale arrangements of biopolymers (cellulose, hemicellulose and lignin) make up the lignocellulosic cell walls.…”

Deep Eutectic Solvents for the Valorisation of Lignocellulosic Biomasses towards Fine Chemicals

“…For instance, the substitution of hydrophilic arabinosyl residues on a xylan backbone results in xylan exhibiting a different binding preference than acetylated xylan, whose hydrophobic acetyl functional groups have a higher propensity to reduce the H-bonding with water and enhance the interactions with lignin. In contrast to cellulose, which has the same molecular structure and composition in all plants, the monomeric composition and molecular connectivity of hemicellulose varies substantially between different species [7]. Lignins can be classified into three main classes: hardwood, softwood and herbaceous lignin.…”