Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Abstract

Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.

Atomistic Modeling of Lignocellulosic and Carbonaceous Fuels and Their Pyrolysis Reactions: A Review

“…As part of their research, the authors curated an extensive data set of lignin structures comprising 60,000 newly generated structures. These structures align up to 90% with the literature’s experimental data on structural composition Figure a shows the encoding of a branched structure using a graph-based approach, incorporating two oligomers and a branching node.…”

“…Thus, there is no unique lignin structure; a more accurate approach is building a diverse lignin representation suite. 60 Eswaran et al 61 developed generative algorithms to model lignin in its native form after depolymerization. As part of their research, the authors curated an extensive data set of lignin structures comprising 60,000 newly generated structures.…”

“…Examples of lignin atomistic models: (a) Representation of branched-chain structures, graph-based encoding, and 2D lignin branched structure. Reproduced with permission from Eswaran et al Copyright 2022, The Author(s). (b) Example of a lignin structure using Lignin Builder.…”

“…These structures align up to 90% with the literature's experimental data on structural composition. 61 Figure 2a shows the encoding of a branched structure using a graph-based approach, incorporating two oligomers and a branching node. Furthermore, a two-dimensional representation is presented, illustrating the intricate branched structure of lignin.…”

Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator

“…To address this limitation, a small number of open-source software packages − have been developed which incorporate significant heterogeneity in the structure of lignin. The LigninBuilder tool developed by Vermaas et al, converts existing topology libraries for monolignol units and linkages published in the literature to build atomistic lignin models.…”