Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study

Kumar, Kishant; Bharti, Anand Kumar; Mogurampelly, Santosh

doi:10.1007/s00894-021-05017-3

Cited by 5 publications

(3 citation statements)

References 58 publications

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“…To investigate the effect of temperature on the mechanical properties of RF/PAA DN gels, MD was used to assess the number of hydrogen bonding and the total bond energy in the gel system over the temperature range −20 to 20 °C (Figure 3b). [ 44 ] The simulations showed that the number of hydrogen bonding in the RF/PAA DN gel system was stable with temperature during cooling, while the total bond energy increased significantly from 0 to −10 °C (Figure 3e). According to the MD simulations, a portion of the ChCl in the RF/PAA DN gel changes from forming hydrogen bonding with glycerol to forming hydrogen bonding with carboxylic acids on the PAA chain, which significantly increases the total bond energy of the system and leads to an increase in mechanical properties.…”

Section: Resultsmentioning

confidence: 99%

Tough and Stretchable Phenolic‐Reinforced Double Network Deep Eutectic Solvent gels for Multifunctional Sensors with Environmental Adaptability

Fan

Pan

et al. 2023

Adv Funct Materials

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Conductive gels are perfect for various sensor applications due to their inherent stretchability, flexibility, and electrical conductivity. However, their poor environmental adaptability and low fracture toughness restrict their potential applications. In this study, resorcinol‐formaldehyde resin (RF) is used for the first time as a rigid network compounded with a flexible polyacrylic acid (PAA) network to successfully prepare a double network (DN) deep eutectic solvent gel (RF/PAA DN gel). The gel has high stress strength (1.04 MPa), compressive strength (10.63 MPa), and toughness (1.07 MJ m−3). The addition of RF significantly improves the mechanical properties and gives the RF/PAA DN gel certain photothermal effects, swelling resistance, and flame retardancy, broadening the scope of use and application of the gel. Importantly, as a multifunctional sensor, it can combine deformation sensing, temperature sensing, optical sensing, humidity sensing, and underwater sensing into one, with a wide range of stimuli responses and excellent sensing properties. Excellent environmental suitability also allows its use in a wide range of temperatures (−20−90 °C), humidity (55%−90% RH), underwater, and in fire conditions. The work provides new ideas for choosing rigid networks and a novel strategy for developing multifunctional sensors with excellent performance in complex environments.

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Section: Resultsmentioning

confidence: 99%

Tough and Stretchable Phenolic‐Reinforced Double Network Deep Eutectic Solvent gels for Multifunctional Sensors with Environmental Adaptability

Fan

Pan

et al. 2023

Adv Funct Materials

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“…, the HON and Men) in a cubic simulation box at the required proportion using the Amorphous Cell module to generate the initial configuration . The steepest-descent method was used for energy minimization to remove any unfavorable contacts in the initial structure . The MD simulations on the HON-based eutectic systems were first performed in the Forcite module with an isothermal–isobaric ( NPT ) ensemble at 298 K for 300 ps (0.1 MPa) to achieve experimental density, followed by canonical ( NVT ) ensemble runs for 300 ps at the resulting density (298 K).…”

Section: Methodsmentioning

confidence: 99%

“…37 The steepest-descent method was used for energy minimization to remove any unfavorable contacts in the initial structure. 38 The MD simulations on the HON-based eutectic systems were first performed in the Forcite module with an isothermal− isobaric (NPT) ensemble at 298 K for 300 ps (0.1 MPa) to achieve experimental density, followed by canonical (NVT) ensemble runs for 300 ps at the resulting density (298 K). All simulations were run at the time step of 1 fs.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

Structural Self-Destruction of Deep Eutectic Solvents Induced the Formation of Unusual Diamond-Shaped Crystals of Honokiol and Its Mechanistic Study

Huang

Heng

et al. 2023

Crystal Growth & Design

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Deep eutectic solvents (DESs), as one type of modern green solvent, have gained increasing interest in regulating the crystallization process. Crystal habit is one of the crucial physical properties affecting product processing and the quality of pharmaceutical preparations. Here, a highly unusual diamondshaped crystal of honokiol (HON, a natural bioactive compound with multiple pharmacological activities) was discovered from volatile HON-based DES. In non-DES solvents, HON grows as hexagonal crystals with the same growth mode along the opposite directions of the nonpolar b-axis. In contrast, the (010) face along the b-axis disappeared in volatile DESs, breaking the original crystal symmetry. Surface tension analysis revealed that the volatilization of co-formers (i.e., menthol and camphor in this work) in the DES destroyed its hydrogen bond network, generating two crystallization environments for HON. Primary trapezoidal HON crystals formed in the hole environment after evaporation of coformers at an early stage. The (010) face of trapezoidal crystal continuously grows in the molecular cluster environment due to its highest roughness and preferential adsorption with DESs and finally disappears to form diamond-shaped crystals. Furthermore, the diamond-shaped crystals show improved dissolution behavior and powder flowability compared to the hexagonal crystals. This study clarifies the DES supramolecular structure changes caused by its component volatilization and its regulating mechanism on the HON crystallization process, which might provide a new route and guidance for the crystal morphology modification of organic small molecules.

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Effect of ethanol on the density and viscosity of choline chloride/urea eutectic system

Dou

Wang

2023

Journal of Molecular Liquids

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Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study

Cited by 5 publications

References 58 publications

Tough and Stretchable Phenolic‐Reinforced Double Network Deep Eutectic Solvent gels for Multifunctional Sensors with Environmental Adaptability

Tough and Stretchable Phenolic‐Reinforced Double Network Deep Eutectic Solvent gels for Multifunctional Sensors with Environmental Adaptability

Structural Self-Destruction of Deep Eutectic Solvents Induced the Formation of Unusual Diamond-Shaped Crystals of Honokiol and Its Mechanistic Study

Effect of ethanol on the density and viscosity of choline chloride/urea eutectic system

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