In Silico Elucidation of Molecular Picture of Water–Choline Chloride Mixture

Sarkar, Soham; Maity, Atanu; Chakrabarti, Ramananda

doi:10.1021/acs.jpcb.1c06636

Cited by 10 publications

(13 citation statements)

References 60 publications

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“…The quantitative difference between water content that corresponds to a transition to a dilute aqueous solution obtained by Kumari et al [ 286 ] and Sapir et al [ 292 ] could be explained by the differences in the water models used in these works. Sarkar et al [ 300 , 301 ] confirmed the results obtained by Kumari et al [ 286 ] and Sapir et al [ 292 ] and investigated changes in water structure with the increase in the fraction of reline [ 300 ] and pure ChCl [ 301 ]. They showed that in the presence of reline, water–water contacts are replaced with contacts between water and urea molecules and chloride anions, which affects water structure significantly.…”

Section: Main Directions Of Investigationssupporting

confidence: 55%

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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Section: Main Directions Of Investigationssupporting

confidence: 55%

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

Tolmachev

Lukasheva

Рамазанов

et al. 2022

IJMS

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“…Only ∼1 % of the mono‐coordinated water molecules show binding with the choline (red bar). This is since there is less chance for choline molecule to reside in the coordination sphere of a central water molecule owing to its inherent bulky size and due to increased wt % of ChCl, there is an exchange between water and chloride ions since the hydration strength of the chloride ions is greater than water as observed by Sarkar et al [11] …”

Section: Resultsmentioning

confidence: 93%

“…The numbers of different constituents are provided in Table S1 of supporting information. This stepwise solvation method is widely used in building multicomponent mixtures and has been previously used in several other studies [11,19,47,48] . We have generated five different systems for this investigation by varying the concentration of choline chloride.…”

Section: Modeling and Simulation Detailsmentioning

confidence: 99%

Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study

et al. 2022

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Recent studies have reported manifold industrial applications of aqueous choline chloride (ChCl) solution as an alternative to deep eutectic solvent. ChCl also serves as a protecting cosolvent for proteins by restricting urea to approach the protein surface and thereby maintaining the water structure around the protein. However, a detailed molecular-level picture of the ChCl and water, even in the absence of urea around a representative hydrophobe is largely lacking. This motivates us to probe the effect of varying wt % of ChCl on the occupancy and orientations of the constituents around a representative solute like methane using computer simulations. Accumulation of water molecules and preferential exclusion of ChCl from the surface of methane perturb the tetrahedral geometry of water around it. We find a tangential alignment of the polar part of the ChCl molecules that interact with water, whereas its hydrophobic part is preferentially facing the methane. With an increase in ChCl wt %, a disruption in the tetrahedrality is evident for water molecules accompanied by a reduction in hydrogen bonds between water pairs in the solution. In short, ChCl induces crowding and modifies the microscopic arrangement and hydrogen bonding structure of the water around the methane and beyond.

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“…A different approach was also contemplated for designing a sustainable VOC trapping system, which is a hybrid material of DES and β-cyclodextrin . A molecular simulation study of reline-water showed the overall growth of interspecies association with increasing concentrations of choline chloride …”

Section: Introductionmentioning

confidence: 99%

“…37 A molecular simulation study of reline-water showed the overall growth of interspecies association with increasing concentrations of choline chloride. 38 Although the above experimental studies have indicated efficient absorption of VOCs in DESs, the molecular picture is still lacking. To fabricate a more efficient DES for the absorption of different VOCs, it is important to investigate the underlying molecular interactions for the absorption.…”

Section: Introductionmentioning

confidence: 99%

Absorption of Volatile Organic Compounds Toluene and Acetaldehyde in Choline Chloride-Based Deep Eutectic Solvents

2022

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Unrestricted emission of volatile organic compounds (VOCs)a threat to human health and the environmentcan be controlled to a large extent by the capturing mechanism. Few recent experimental studies explored the efficacy of the deep eutectic solvent (DES), a designer solvent with some fascinating properties, as a VOC-capturing medium. Through the partition coefficient measurement, it was found that the choline chloride-based DESs exhibit excellent VOC-capturing potencies. However, a molecular picture of the above absorption process is still lacking. Here, we study the molecular mechanism of the absorption of two commonly occurring VOCs, toluene and acetaldehyde, in two different choline chloride-based DESs with varying donor molecules, urea, and levulinic acid via the molecular dynamics simulation technique. Strong absorption of the VOCs is observed in both the DESs. The free energy profile for the absorption process has been explored using the umbrella sampling method. The VOCs are preferentially solvated near the liquid/vapor interface. The simulated partition coefficients for the VOCs from the vapor to the liquid phase show good agreement with the experimental results. Detailed analyses of the spatial and orientational structure of the VOCs and different components of DESs are performed to elucidate the interaction among them. The above analyses have indicated that DES is a better VOC-capturing medium compared to a room-temperature ionic liquid, which is more extensively studied in the literature.

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In Silico Elucidation of Molecular Picture of Water–Choline Chloride Mixture

Cited by 10 publications

References 60 publications

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

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

Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study

Absorption of Volatile Organic Compounds Toluene and Acetaldehyde in Choline Chloride-Based Deep Eutectic Solvents

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