Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids
Zhaoyang Ju, Weihua Xiao, Xiaoqian Yao, Xin Tan, Blake A. Simmons, Kenneth L. Sale, Ning Sun
Abstract
surface. The cations in POM-ILs appear to stabilize the geometry by offering strong and positively charged sites, and the POM anion is a good H-bond acceptor. Calculations of POM-IL interacting with GGE show the POM anion interacts strongly with GGE through many H-bonds and π-π interactions which are the main interactions between the POM-IL anion and GGE and are strong enough to force GGE into highly bent conformations. These simulations provide fundamental models of the dissolution mechanism of lignin by POM-IL, which is promoted by strong interactions of the POM-IL anion with lignin.
Topics & Concepts
PolyoxometalateIonic liquidSolubilizationLigninIonic bondingMechanism (biology)ChemistryChemical engineeringInorganic chemistryMaterials scienceChemical physicsOrganic chemistryIonCatalysisPhysicsBiochemistryQuantum mechanicsEngineeringLignin and Wood ChemistryDyeing and Modifying Textile FibersIonic liquids properties and applications