Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids

Ju, Zhaoyang; Xiao, Weihua; Yao, Xiaoqian; Tan, Xin; Simmons, Blake A.; Sale, Kenneth L.; Sun, Ning

doi:10.1039/c9cp05339e

Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids

Journal Article · Mon Jan 13 23:00:00 EST 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp05339e· OSTI ID:1769938

Ju, Zhaoyang ^[1]; Xiao, Weihua ^[2]; Yao, Xiaoqian ^[3]; Tan, Xin ^[3]; ^[4]; ^[5]; ^[4]

China Agricultural Univ. (China); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
China Agricultural Univ. (China)
Chinese Academy of Sciences (CAS), Beijing (China)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Keggin-type polyoxometalate derived ionic liquids (POM-ILs) have recently been presented as effective solvent systems for biomass delignification. To investigate the mechanism of lignin dissolution in POM-ILs, the system involving POM-IL ([C4C1Im]₃[PW₁₂O₄₀]) and guaiacyl glycerol-β-guaiacyl ether (GGE), which contains a β-O-4 bond (the most dominant bond moiety in lignin), was studied using quantum mechanical calculations and molecular dynamics simulations. These studies show that more stable POM-IL structures are formed when [C4C1Im]⁺ is anchored in the connecting four terminal oxygen region of the [PW₁₂O₄₀]^3– 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. Furthermore, 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC04-94AL85000; AC02-05CH11231

OSTI ID:: 1769938

Alternate ID(s):: OSTI ID: 1592178

Report Number(s):: SAND--2021-2240J; 694168

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 5 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Dissolution
Ionic liquids
Lignin
Mechanism
Polyoxometalate
Theoretical simulations

Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids

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