Integration of acetic acid catalysis with one-pot protic ionic liquid configuration to achieve high-efficient biorefinery of poplar biomass

Abstract

An integrated acetic acid based one-pot protic ionic liquid pretreatment and saccharification enables the near full conversion of poplar polysaccharides.

Prediction of solubility parameters of lignin and ionic liquids using multi-resolution simulation approaches

“…However, in MD simulations, the force field parameters do not have an explicit hydrogen bonding term, which indicates that the polar and hydrogen bond contributions of HSP cannot be measured separately. For this reason, the polar and hydrogen-bonded parameter combined into a single electrostatic term, ( δ e ): 28,54,55 …”

“…Recently, we used a protic ionic liquid (ethanolamine acetate [EOA][Ace]) to study the delignification mechanism of poplar biomass. 55 Protic ionic liquids (PILs) are simply derived from mixing a Brønsted acid with a Brønsted base, resulting in the formation of individual ions. However, in general, various factors influence proton transfer and complete proton transfer is highly improbable.…”

“…54 To calculate the evaporation energy (Δ E vap ), knowledge of gas phase potential energy is required. 26,55 Therefore, the gas phase MD simulations of the investigated lignin, ILs, and DESs were also performed. The initial configuration of the system for gas-phase simulations was generated by selecting three random individual lignin, IL, and mDES clusters from the final configuration of liquid simulations (size of the box was set to be the final volume of liquid phase simulation).…”

In silico COSMO-RS predictive screening of ionic liquids for the dissolution of plastic

“…55 Further, Kahlen et al , Liu et al , Casas et al , and Huang et al modeled mid-monomer of cellotriose and mid-dimer of cellotetraose to represent the cellulose model polymeric structure in COSMO-RS calculations to screen the hundreds of ionic liquids. 39,56–58 Thus, a similar weight string function was used for plastic molecular simulations in the COSMO-RS calculations (see Fig. S1†).…”

Molecular Mechanism and Solubility Performance Evaluation for Separation of Benzothiophene and Model Diesel Compounds through Deep Eutectic Solvents as Extractants

“…Based on the solubility parameters of benzothiophene and DFT calculations, it was also confirmed that both van der Waals (vdW) and electrostatic interactions played a predominant role in the extraction of the sulfur compound, whereas in the case of n-decane, the weak noncovalent interactions govern the extraction process based on solubility in the DES. 41,42…”