Dissolution behavior of microcrystalline cellulose in DBU-based deep eutectic solvents: Insights from spectroscopic investigation and quantum chemical calculations

Fu, Hui; Wang, Xinyu; Sang, Haina; Hou, Yunpeng; Chen, Xihai; Feng, Xiang

doi:10.1016/j.molliq.2019.112140

Cited by 38 publications

(28 citation statements)

References 30 publications

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“…The interaction energy was calculated as follows:

where E C/ILs , E C , and E ILs represent the energies of cellobiose/ILs system, cellobiose, and ILs, respectively. According to the computation, the value of ΔE was equal to −43.83 KJ/mol, indicating that the cellobiose could be dissolved in the ILs [ 30 ]. This means that ILs are able to dissolve cellulose in the cell wall of Foeniculi fructus .…”

Section: Resultsmentioning

confidence: 99%

“…It can be seen from Table 6 that the ρ BCP , v 2 ρ BCP were within the ranges of 0.002–0.035 a.u and 0.024–0.139, respectively. This revealed that it was a closed shell interaction [ 30 ]. Generally, v 2 ρ BCP is larger than 0, indicating the presence of a non-covalent interaction, such as hydrogen bond, van der Waals forces, and ionic bond.…”

Section: Resultsmentioning

confidence: 99%

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Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

et al. 2021

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In this work, microwave-assisted ionic liquids treatment, followed by hydro-distillation (MILT-HD), as an efficient extraction technology, was used to extract essential oil. The purpose for this was to use multivariate analysis (MVA) models to investigate the effects of potential critical process parameters on the extraction efficiency of essential oil, and explore the mechanism of ionic liquids (ILs). According to the design of experiment (DoE), under optimal process conditions, the extraction efficiency of essential oil was dramatically enhanced, and had low energy demands. Since little is known regarding those mechanisms, according to the non-covalent interaction analysis, the underlying mechanism for ILs improving extraction efficiency was explored based on the density functional theory (DFT). The results showed that ILs could form intense non-covalent bond interaction with cellulose. It helped destroy the network hydrogen bond structure of cellulose in plant cells and caused the essential oils in the cells to be more easily exposed to the extraction solution, thereby accelerating extraction efficiency. Based on this work, it is conducive to understand the MILT-HD process better and gain knowledge of the mechanism of ILs.

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“…The interaction energy was calculated as follows:

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

et al. 2021

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“…In particular, it was revealed that the formation of H-bonds between the cellulose hydroxyl groups, the urea CO group and the Cl − ions are the key for dissolution, see Figure 5. The importance of H-bonds for cellulose dissolution was also demonstrated in the case of 1,8-diazabicyclo[5.4.0]undec-7enium based DES [317]. In their study [317], Fu et al utilized DFT calculations to describe interactions in systems consisting of cellobiose and DES molecules.…”

Section: Biomass Pretreatment By Desmentioning

confidence: 99%

“…The importance of H-bonds for cellulose dissolution was also demonstrated in the case of 1,8-diazabicyclo[5.4.0]undec-7enium based DES [317]. In their study [317], Fu et al utilized DFT calculations to describe interactions in systems consisting of cellobiose and DES molecules. It was established that both the HBA and HBD in the DES interact with cellulose via H-bonds.…”

Section: Biomass Pretreatment By Desmentioning

confidence: 99%

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Tolmachev¹,

Lukasheva²,

Рамазанов³

et al. 2021

Preprint

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Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

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“…This solvent in particular has been applied successfully for delignification, leaving the cellulose structure intact [ 112 ]. More recently, Mamilla et al [ 193 ] reported the ability of [Ch]Cl:KOH (1:4) to selectively dissolve cellulose from biomass, leaving a solid residue enriched in lignin. However, the analytical techniques used for the characterization of the obtained solid correspond only to FTIR and SEM, not allowing the determination of the chemical composition of the solid.…”

Section: Cellulosementioning

confidence: 99%

Use of Ionic Liquids and Deep Eutectic Solvents in Polysaccharides Dissolution and Extraction Processes towards Sustainable Biomass Valorization

et al. 2020

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A shift to a bioeconomy development model has been evolving, conducting the scientific community to investigate new ways of producing chemicals, materials and fuels from renewable resources, i.e., biomass. Specifically, technologies that provide high performance and maximal use of biomass feedstocks into commodities with reduced environmental impact have been highly pursued. A key example comprises the extraction and/or dissolution of polysaccharides, one of the most abundant fractions of biomass, which still need to be improved regarding these processes’ efficiency and selectivity parameters. In this context, the use of alternative solvents and the application of less energy-intensive processes in the extraction of polysaccharides might play an important role to reach higher efficiency and sustainability in biomass valorization. This review debates the latest achievements in sustainable processes for the extraction of polysaccharides from a myriad of biomass resources, including lignocellulosic materials and food residues. Particularly, the ability of ionic liquids (ILs) and deep eutectic solvents (DESs) to dissolve and extract the most abundant polysaccharides from natural sources, namely cellulose, chitin, starch, hemicelluloses and pectins, is scrutinized and the efficiencies between solvents are compared. The interaction mechanisms between solvent and polysaccharide are described, paving the way for the design of selective extraction processes. A detailed discussion of the work developed for each polysaccharide as well as the innovation degree and the development stage of dissolution and extraction technologies is presented. Their advantages and disadvantages are also identified, and possible synergies by integrating microwave- and ultrasound-assisted extraction (MAE and UAE) or a combination of both (UMAE) are briefly described. Overall, this review provides key information towards the design of more efficient, selective and sustainable extraction and dissolution processes of polysaccharides from biomass.

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Dissolution behavior of microcrystalline cellulose in DBU-based deep eutectic solvents: Insights from spectroscopic investigation and quantum chemical calculations

Cited by 38 publications

References 30 publications

Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Use of Ionic Liquids and Deep Eutectic Solvents in Polysaccharides Dissolution and Extraction Processes towards Sustainable Biomass Valorization

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