Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Altamash, Tausif; Aparício, Santiago

doi:10.3390/molecules24162963

Cited by 43 publications

(20 citation statements)

References 80 publications

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“…Cao et al indicated that the formation of HB between HBA and HBD enhanced the CO 2 solubility in DESs (Cao et al, 2015). In addition, Atilhan et al investigated the interactions between DES and SO 2 by the quantum chemistry, confirming a dominant VdW interaction between DES and SO 2 (Atilhan et al, 2019). These findings support our results.…”

Section: Excess Enthalpy Predictionsupporting

confidence: 90%

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Liu

Sun

et al. 2020

Front. Chem.

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In this work, 502 experimental data for CO 2 solubilities and 132 for Henry's constants of CO 2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.6, 63.0, and 59.1% for the logarithmic CO 2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5), respectively, were observed for the prediction with the original COSMO-RS, while the predicted Henry's constants of CO 2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15-333.15 K are more accurate than the predicted CO 2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO 2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with a temperature-pressure dependent parameter, and the CO 2 solubility in the DES (1:6) was predicted to further verify the performance of the corrected model. The results indicate that the corrected COSMO-RS can significantly improve the model performance with the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can be used to predict the CO 2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally, the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecular interactions between an HBA (or HBD) and CO 2 , determining the CO 2 solubility, and the dominant interactions for CO 2 capture in DESs are the H-bond and Van der Waals force, followed by the misfit based on the analysis of the predicted excess enthalpies.

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Section: Excess Enthalpy Predictionsupporting

confidence: 90%

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Liu

Sun

et al. 2020

Front. Chem.

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“…Negative values of Δ G rxn can be used to indicate the thermodynamical feasibility. Previously, B3LYP and M062X have been used in the simulation of ChCl-based DESs [ 35 – 38 ]. In Table 1 , Δ G rxn values of easily obtained DESs were lower than 0, according to the Δ G rxn results of B3LYP ( ).…”

Section: Resultsmentioning

confidence: 99%

“…Excessive addition of Tween80 could however complicate the compositions and affect the biocompatibility of hydrolysates in biobutanol fermentation. At 0.5% Tween80, the total sugar reached 53.8 g L −1 , which was adequate for butanol fermentation [38]. As a result, addition of 0.5% Tween80 is selected for the hydrolysis of pretreated corncob into fermentable sugars.…”

Section: Development Of Fed-batch Pretreatment Processmentioning

confidence: 99%

Facilely reducing recalcitrance of lignocellulosic biomass by a newly developed ethylamine-based deep eutectic solvent for biobutanol fermentation

Xing

et al. 2020

Biotechnol Biofuels

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Background Biobutanol is promising and renewable alternative to traditional fossil fuels and could be produced by Clostridium species from lignocellulosic biomass. However, biomass is recalcitrant to be hydrolyzed into fermentable sugars attributed to the densely packed structure by layers of lignin. Development of pretreatment reagents and processes for increasing surface area, removing hemicellulose and lignin, and enhancing the relative content of cellulose is currently an area of great interest. Deep eutectic solvents (DESs), a new class of green solvents, are effective in the pretreatment of lignocellulosic biomass. However, it remains challenging to achieve high titers of total sugars and usually requires combinatorial pretreatment with other reagents. In this study, we aim to develop novel DESs with high application potential in biomass pretreatment and high biocompatibility for biobutanol fermentation. Results Several DESs with betaine chloride and ethylamine chloride (EaCl) as hydrogen bond acceptors were synthesized. Among them, EaCl:LAC with lactic acid as hydrogen bond donor displayed the best performance in the pretreatment of corncob. Only by single pretreatment with EaCl:LAC, total sugars as high as 53.5 g L−1 could be reached. Consecutive batches for pretreatment of corncob were performed using gradiently decreased cellulase by 5 FPU g−1. At the end of the sixth batch, the concentration and specific yield of total sugars were 58.8 g L−1 and 706 g kg−1 pretreated corncob, saving a total of 50% cellulase. Utilizing hydrolysate as carbon source, butanol titer of 10.4 g L−1 was achieved with butanol yield of 137 g kg−1 pretreated corncob by Clostridium saccharobutylicum DSM13864. Conclusions Ethylamine and lactic acid-based deep eutectic solvent is promising in pretreatment of corncob with high total sugar concentrations and compatible for biobutanol fermentation. This study provides an efficient pretreatment reagent for facilely reducing recalcitrance of lignocellulosic materials and a promising process for biobutanol fermentation from renewable biomass.

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“…Negative values of ΔG rxn can be used to indicate the thermodynamically feasibility. Previously, B3LYP and M062X have been used in the simulation of ChCl based DESs [31][32][33][34]. In Table 1, ΔG rxn values of easily obtained DESs were lower than 0, according to the ΔG rxn results of B3LYP (ΔGB3LYP rxn).…”

Section: Synthesis Of Dessmentioning

confidence: 98%

Facilely Reducing Recalcitrance of Lignocellulosic Biomass by a Newly Developed Ethylamine Based Deep Eutectic Solvent for Biobutanol Fermentation

Xing

et al. 2020

Preprint

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Background: Biobutanol is promising and renewable alternative to traditional fossil fuels and could be produced by Clostridium species from lignocellulosic biomass. However, biomass is recalcitrant to be hydrolyzed into fermentable sugars attributed to the densely packed structure by layers of lignin. Development of pretreatment reagents and processes for increasing surface area, removing hemicellulose and lignin, and enhancing the relative content of cellulose is currently an area of great interest. Deep eutectic solvents (DESs), a new class of green solvents, are effective in the pretreatment of lignocellulosic biomass. However, it remains challenging to achieve high titers of total sugars and usually requires combinatorial pretreatment with other reagents. In this study, we aim to develop novel DESs with high application potential in biomass pretreatment and high biocompatibility for biobutanol fermentation.Results: Several DESs with betaine chloride and ethylamine chloride (EaCl) as hydrogen bond acceptors were synthesized. Among them, EaCl:LAC with lactic acid as hydrogen bond donor displayed the best performance in the pretreatment of corncob. Only by single pretreatment with EaCl:LAC, total sugars of as high as 53.5 g·L–1 could be reached. Consecutive batches for pretreatment of corncob were performed using gradiently decreased cellulase by 5 FPU·g–1. At the end of the sixth batch, the concentration and specific yield of total sugars were 58.8 g·L–1 and 706 g·kg–1 pretreated corncob, saving a total of 50% cellulase. Utilizing hydrolysate as carbon source, butanol titer of 10.4 g·L–1 was achieved with butanol yield of 137 g·kg–1 pretreated corncob by Clostridium saccharobutylicum DSM13864.Conclusions: Ethylamine and lactic acid based deep eutectic solvent is promising in pretreatment of corncob with high total sugar concentrations and compatible for biobutanol fermentation. This study provides an efficient pretreatment reagent for facilely reducing recalcitrance of lignocellulosic materials and a promising process for biobutanol fermentation from renewable biomass.

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Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Cited by 43 publications

References 80 publications

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Facilely reducing recalcitrance of lignocellulosic biomass by a newly developed ethylamine-based deep eutectic solvent for biobutanol fermentation

Facilely Reducing Recalcitrance of Lignocellulosic Biomass by a Newly Developed Ethylamine Based Deep Eutectic Solvent for Biobutanol Fermentation

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