Sumer, Zeynep published the artcileData-Centric Development of Lignin Structure-Solubility Relationships in Deep Eutectic Solvents Using Molecular Simulations, Application of 4-Hydroxy-3,5-dimethoxybenzaldehyde, the publication is ACS Sustainable Chemistry & Engineering (2022), 10(31), 10144-10156, database is CAplus.
Lignin is a natural source of aromatic chems. with significant potential as an abundant, renewable feedstock for value-added products. Deep eutectic solvents (DES)-solvents composed of a hydrogen bond donor (HBD) and acceptor (HBA) in varying ratios-have emerged as a highly tunable class of solvents for lignin solubilization. However, the variety of possible DES compositions and limited mol.-scale understanding of lignin solubility makes solvent selection a challenge without laborious trial-and-error experimentation. To address these challenges, we use classical mol. dynamics (MD) simulations to study the interactions of lignin model compounds with various DES-water systems. Quant. parameters (descriptors) were calculated by postprocessing the MD results and used to train a regression model that predicts exptl. determined solubilities of lignin model compounds This approach revealed that the most important descriptors of solubility are the system temperature, solute hydrophilicity, and metrics quantifying hydrogen bonding. Maximizing the interactions between solute-HBD (hydrophobic group), water-HBD (hydrophilic group), and water-HBA mols. led to the highest model compound solubility Our results support a hydrotropic mechanism in which extensive DES-water hydrogen bonding and favorable HBD interactions with the solute promote high solubility We applied the regression model derived using model compounds to predict the solubility of representative lignin oligomers. The model predicted lignin oligomers’ solubilities in good agreement with experiments, indicating that the simulations of model compounds can be extended to predict the solubility of larger lignin compounds across a range of solvent compositions and temperatures These findings provide new mol.-scale insight into lignin solubilization mechanisms and a new method for computationally screening potential solvent systems for lignin valorization.
ACS Sustainable Chemistry & Engineering published new progress about 134-96-3. 134-96-3 belongs to ethers-buliding-blocks, auxiliary class Immunology/Inflammation,COX,Natural product, name is 4-Hydroxy-3,5-dimethoxybenzaldehyde, and the molecular formula is C65H82N2O18S2, Application of 4-Hydroxy-3,5-dimethoxybenzaldehyde.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem