Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Sánchez-Badillo, Joel; Gallo, Marco; Rutiaga-Quiñones, José Guadalupe; López-Albarrán, Pablo

doi:10.1007/s10570-021-03992-7

Cited by 11 publications

(8 citation statements)

References 122 publications

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“…It was found in our previous work (Sánchez-Badillo et al 2021) that the energetics related to HBs (as suggested the number of stronger HBs reported in Table S2 and S3), their stability, and quality might play a significant role in order to understand better the cellulose pretreatment. For this reasons, HB occupancies were also calculated.…”

Section: 422mentioning

confidence: 84%

“…On the other hand, the cellulose crystallite (Fig. 1e-f) was modeled with the OPLS 2005 FF (Banks et al 2005), which has demonstrated to be a reliable FF for the modelling of carbohydrates, (Stortz et al 2009;Rabideau et al 2013Rabideau et al , 2014Rabideau and Ismail 2015;Velioglu et al 2014;Kubicki et al 2018;Stalker et al 2019) and recently validated in our previous work (Sánchez-Badillo et al 2021). The geometric combining rule was applied for all mixed 𝜖 and 𝜎 interactions along with a scaling factor of 0.5 for the 1-4 Lennard-Jones and the 1-4 electrostatic interactions.…”

Section: Force Fieldsmentioning

confidence: 84%

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Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study

Sánchez-Badillo

Gallo

Rutiaga-Quiñones

et al. 2022

Preprint

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The pretreatment or disruption of a cellulose Iβ crystallite, was described from the atomistic interactions evaluated at room temperature within four deep eutectic solvents: choline-chloride ethylene glycol, choline-chloride oxalic acid, choline-chloride urea, and choline-chloride levulinic acid. The analysis was based on the obtained correlations for the Kamlet-Taft α and β parameters with a series of thermodynamic, structural, and energetic properties. The Kamlet-Taft parameters correlated with the thermodynamic properties of the solvent and their changes upon addition of the cellulose crystallite. Structural analysis revealed that the weaker the interactions within the molecules of solvent, the stronger the interactions between the hydroxyl group from cellulose with the chloride anion and with the hydrogen bond donor. Further analysis indicated that the R-CO-R moieties in the hydrogen bond donor within the solvent, interacted better with the cellulose. The hydrogen bond occupancies within the cellulose crystallite, displayed that the main O6-H6···O2/O3 and O2-H2···O6 interchain hydrogen bonds in the glucan located at the edge of the solute were replaced by weak hydrogen bonds in all solvents. This effect was related to the O···H-Cl , C-H···O , and O···H-O HBs between cellulose and DES molecules and confirmed by the non-covalent interactions obtained through DFT calculations. Finally, the energetic interactions and the atomistic degree of disruption of the cellulose crystallite were not completely described by the Kamlet-Taft β or α parameters separately. Surprisingly, by using the net basicity ( β - α) definition, such correlations were improved suggesting that both parameters must be considered in order to develop new, green, and sustainable solvents for cellulose pretreatment process.

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Section: 422mentioning

confidence: 84%

Section: Force Fieldsmentioning

confidence: 84%

Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study

Sánchez-Badillo

Gallo

Rutiaga-Quiñones

et al. 2022

Preprint

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“…The temperature was controlled by velocity rescaling with a coefficient of 0.1 ps. To analyze the factors influencing the configuration change, the H-bond changes between lignin and cellulose and between We have learned from the literature 61 that the important sites of interaction between cellulose and ionic liquids are O2, O3, and O6, which is helpful for us to understand the interaction between cellulose and ionic liquids and the change of hydrogen bonds. It has also been reported that the ionic liquid containing [OAc] − has a good effect on the dissolution of cellulose Iβ, which is similar to our conclusion.…”

Section: Molecular Dynamics Simulation Detailsmentioning

confidence: 99%

Insight into the Factors for Separation of Lignin and Cellulose by Ionic Liquids Based on Molecular Simulation

Zhang,

Zhou,

Fang

et al. 2023

Ind. Eng. Chem. Res.

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“…It was also proposed that this interaction could destroy the H-bond network of cellulose chains, thereby promoting the dissolution process. ILs dissolve cellulose in a similar fashion [ 340 ] with anions playing a major role in cellulose dissolution.…”

Section: Main Directions Of Investigationsmentioning

confidence: 99%

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

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

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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 predict and 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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Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cited by 11 publications

References 122 publications

Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study

Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study

Insight into the Factors for Separation of Lignin and Cellulose by Ionic Liquids Based on Molecular Simulation

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

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