Understanding the role of co-solvents in the dissolution of cellulose in ionic liquids

Andanson, Jean‐Michel; Bordes, Émilie; Devémy, Julien; Leroux, Fabrice; Pádua, Agı́lio A. H.; Gomes, Margarida F. Costa

doi:10.1039/c3gc42244e

Cited by 245 publications

(196 citation statements)

References 43 publications

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“…Specifically, numerous studies use MD simulations to study the influence of temperature on, e.g., structure and properties of cellulose , 16,17,18 and shorter oligosaccharides, 19,20,21 the interactions between carbohydrates and other molecular species, 22,23,24 and, not the least, dissolution of cellulose in, e.g., ionic liquids, 25,26 and water. 27 Recently, Shen et al 28 published an extensive simulation study with the GLYCAM04 parameter set (available for download at www.glycam.org) in which the conformational flexibility of shortchain cellooligomers was investigated as a function of temperature.…”

Section: Introductionmentioning

confidence: 99%

Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers

et al. 2015

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Empirical force fields for computer simulations of carbohydrates are often implicitly assumed to be valid also at temperatures different from room temperature for which they were optimized. Herein, the temperature dependence of the hydroxymethyl group rotamer populations in short oligosaccharides is investigated using molecular dynamics simulations and NMR spectroscopy. Two oligosaccharides, viz., methyl β-cellobioside and β-cellotetraose were simulated using three different carbohydrate force fields (CHARMM C35, GLYCAM06 and GROMOS 56A carbo ) in combination with different water models (SPC, SPC/E and TIP3P) using replica exchange molecular dynamics simulations. For comparison, hydroxymethyl group rotamer populations were investigated for methyl β-cellobioside and cellopentaose based on measured NMR 3 J H5,H6 coupling constants, in the latter case by using a chemical shift selective NMR-filter.Molecular dynamics simulations in combination with NMR spectroscopy show that the temperature dependence of the hydroxymethyl rotamer population in these short cellooligomers, in the range 263 K to 344 K, generally becomes exaggerated in simulations when compared to experimental 2 data, but also that it is dependent on simulation conditions, and most notably properties of the water model.

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Section: Introductionmentioning

confidence: 99%

Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers

et al. 2015

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“…This result indicated that extended retention time of the biomass material with ILs can boost dissolution by efficient mass transfer/diffusion (Zavrel et al 2009;Andanson et al 2014). However, glucose recovery followed a slowly decreasing trend when retention time was prolonged over 2.97 h, which might be due to excessive retention time.…”

Section: Effect Of Pretreatment Temperature and Retention Timementioning

confidence: 61%

Optimization of [Amim]Cl Pretreatment Conditions for Maximum Glucose Recovery from Hybrid Pennisetum by Response Surface Methodology

Wang¹,

You²,

Xu³

et al. 2015

BioResources

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aBecause of a complex chemical ultra-structure of lignocellulosic biomass, pretreatment is a necessary step for its conversion into bio-ethanol. In the present study, pretreatment conditions using the ionic liquid (IL) 1-allyl-3-methylimidazolium chloride ([Amim]Cl) were optimized for a relatively new model energy crop, hybrid Pennisetum (P. americanum × P. purpureum) to maximize the yield of fermentable sugars (glucose). The design of experiment programs employed a central composite design (CCD), with variables of temperature (102 to 187 °C), retention time (0.5 to 5.5 h), and solids loading (2 to 15 wt%). These factors were further optimized using response surface methodology (RSM). The proposed quadratic model to predict the glucose recovery from hybrid Pennisetum was verified by variance analysis (ANOVA). The model displayed high F and R 2 values, indicating that it could be successfully used to identify the relationship among the independent variables studied. A maximum glucose recovery of 72.2% was found with temperature conditions of 139 °C, 2.97 h retention time, and 9.1 wt% solids loading.

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“…Much research work has already been dedicated to this topic (Gericke et al 2011;Rinaldi 2011;Ohira et al 2012b;Andanson et al 2014). One of the theories is that cosolvents decrease the viscosity of ILs and improve the mobility of free ions in ILs, and contribute in this way to the interaction between IL and cellulose.…”

Section: Resultsmentioning

confidence: 99%

Novel cellulose pretreatment solvent: phosphonium-based amino acid ionic liquid/cosolvent for enhanced enzymatic hydrolysis

et al. 2016

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Abstract:The potential of halogen-free and imidazoliumfree phosphonium-based amino acid ionic liquids (AAILs) has been investigated as new solvents for cellulose pretreatment for the subsequent enzymatic hydrolysis of cellulose. AAILs alone did not dissolve cellulose (Avicel), even at 120°C. However, when polar solvents such as dimethylsulfoxide (DMSO) were added as cosolvents, AAILs became an acceptable solvent for cellulose at 30°C. The solubility of cellulose in tetrabutylphosphonium glycine ([TBP][Gly])/cosolvent reached 15%. The enzymatic hydrolysis of cellulose was dramatically enhanced by pretreatment with AAIL/cosolvent, and the glucose yield reached 100% when the novel AAIL tetrabutylphosphonium N,N-dimethylglycine ([TBP][DMGly]) was used in combination with DMSO as cosolvent. The enzymatic conversion of cellulose to glucose in 6% and 13% [TBP] [DMGly]/DMSO buffer solutions reached 98% and 79%, respectively. The decrease in cellulase activity owing to residual [TBP][DMGly]/DMSO was not significant. Hence, it is possible to conduct the dissolution and enzymatic hydrolysis of cellulose in a one-batch process in a phosphonium-based AAIL/cosolvent system.

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Understanding the role of co-solvents in the dissolution of cellulose in ionic liquids

Abstract: International audienc

Cited by 245 publications

References 43 publications

Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers

Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers

Optimization of [Amim]Cl Pretreatment Conditions for Maximum Glucose Recovery from Hybrid Pennisetum by Response Surface Methodology

Novel cellulose pretreatment solvent: phosphonium-based amino acid ionic liquid/cosolvent for enhanced enzymatic hydrolysis

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