Computer-aided molecular design of ionic liquids as advanced process media: a review from fundamentals to applications
The unique physicochemical properties, flexible structural tunability, and giant chemical
space of ionic liquids (ILs) provide them a great opportunity to match different target …
space of ionic liquids (ILs) provide them a great opportunity to match different target …
Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials
Lignocellulosic materials were conventionally treated as wastes for disposal, but have now
become very important in modern life due to their great roles in the supply of renewable …
become very important in modern life due to their great roles in the supply of renewable …
In silico COSMO-RS predictive screening of ionic liquids for the dissolution of plastic
Plastic waste is currently produced at an alarmingly high rate, nearing 400 Mt per year. The
accumulation of plastics in the environment is growing rapidly, yet our knowledge of their …
accumulation of plastics in the environment is growing rapidly, yet our knowledge of their …
Ionic liquid screening for CO2 capture and H2S removal from gases: The syngas purification case
A systematic ionic liquid (IL) screening approach for acid gas removal processes was
developed by taking into account a wide range of process performance-determining factors …
developed by taking into account a wide range of process performance-determining factors …
Natural deep eutectic solvents for the extraction of lentinan from shiitake mushroom: COSMO-RS screening and ANN-GA optimizing conditions
Using natural deep eutectic solvents (NDES) for green extraction of lentinan from shiitake
mushroom is a high-efficiency method. However, empirical and trial-and-error methods …
mushroom is a high-efficiency method. However, empirical and trial-and-error methods …
Hydrogen bond donor and alcohol chain length effect on the physicochemical properties of choline chloride based deep eutectic solvents mixed with alcohols
VP Cotroneo-Figueroa, NF Gajardo-Parra… - Journal of Molecular …, 2022 - Elsevier
Deep eutectic solvents are mixtures typically composed by a hydrogen bond donor and a
hydrogen bond acceptor. They have appeared as an alternative of ionic liquids in several …
hydrogen bond acceptor. They have appeared as an alternative of ionic liquids in several …
COSMO-RS based screening of ionic liquids for extraction of phenolic compounds from aqueous media
Due to the superior thermophysical properties and tunable nature of ionic liquids (ILs), these
materials are considered as potential alternative for the removal of phenolic compounds by …
materials are considered as potential alternative for the removal of phenolic compounds by …
Multiscale molecular simulations for the solvation of lignin in ionic liquids
Lignin, the second most abundant biopolymer found in nature, has emerged as a potential
source of sustainable fuels, chemicals, and materials. Finding suitable solvents, as well as …
source of sustainable fuels, chemicals, and materials. Finding suitable solvents, as well as …
Predictive screening of ionic liquids for dissolving cellulose and experimental verification
In this work, 357 ionic liquids (ILs) formed from 17 cations and 21 anions were selected for
evaluation of their ability to dissolve cellulose by COSMO-RS. In order to evaluate the …
evaluation of their ability to dissolve cellulose by COSMO-RS. In order to evaluate the …
Integration of acetic acid catalysis with one-pot protic ionic liquid configuration to achieve high-efficient biorefinery of poplar biomass
Recyclable biocatalysts and high-efficiency lignocellulose deconstruction are the crucial
factors for cost-effective conversion of biomass into biofuels and bioproducts. Acetic acid …
factors for cost-effective conversion of biomass into biofuels and bioproducts. Acetic acid …