The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulation

Nadimi, Hanieh; Housaindokht, Mohammad Reza; Moosavi, Fatemeh

doi:10.1016/j.jmgm.2020.107733

Cited by 10 publications

(6 citation statements)

References 87 publications

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“…In this work, [Taz(2,4)][Acgly], [Taz(2,4)][Acala], and [Taz(2,4)][Accys] were first designed and synthesized, ,− Figure shows their synthetic route.…”

Section: Experimental Sectionmentioning

confidence: 99%

“…Then, aqueous [Taz(2,4)][OH] was prepared from [Taz(2,4)][Br] using activated anion-exchange resin over a 100 cm column. − However, [Taz(2,4)][OH] is not particularly stable and should be used immediately after preparation. Finally, the concentration of the [Taz(2,4)][OH] aqueous solution was titrated and reacted with equimolar N -acetyl-glycine, N -acetyl- l -alanine, and N -acetyl- l -cysteine at 25 °C for 72 h to obtain [Taz(2,4)][Acgly], [Taz(2,4)][Acala], and [Taz(2,4)][Accys]. − The target products were evaporated under reduced pressure at 40–50 °C and dried in vacuo for 48 h at 55 °C. In addition, dichloromethane and acetonitrile were used as an extractant in this experiment.…”

Section: Experimental Sectionmentioning

confidence: 99%

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Feasibility of 1-Ethyl-4-butyl-1,2,4-triazolium Acetyl Amino Acid Ionic Liquids as Sustainable Heat-Transfer Fluids

Liang

Ren

et al. 2022

ACS Sustainable Chem. Eng.

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As an improvement on imidazolium amino acid ionic liquids, three ionic liquids, 1-ethyl-4-butyl-1,2,4-triazolium acetylglycine [Taz(2,4)][Acgly], 1-ethyl-4-butyl-1,2,4-triazolium acetylalanine [Taz(2,4)][Acala], and 1-ethyl-4-butyl-1,2,4-triazolium acetylcysteine [Taz(2,4)][Accys], were first synthesized for future application as heat-transfer media. The density, surface tension, isobaric heat capacity, and thermal conductivity were measured in different experimental temperature ranges. Based on the above experimental data, the isobaric thermal expansibility and isentropic and isothermal compressibility, as well as the isochoric heat capacity and heat-storage density, were also calculated. Compared with several popular commercial heat-transfer fluids, it was found that the ionic liquids studied in this work have better performance in terms of heat-storage density of ∼2.38 MJ·cm–3·K–1 and thermal conductivity of ∼0.197 W·m–1·K–1. In addition, the viscosity was also determined, and the results showed an unexpected reduction by the introduction of a small amount of water for ionic liquids and almost no influence on other thermophysical properties. Finally, we selected a specific heat-transfer process and calculated the heat-transfer coefficient and the heat-transfer area based on the thermophysical properties. Meanwhile, the lower liquid temperature limit (∼229 K) and the nontoxic, environmentally friendly anion could provide a wider and safer environment for the application of ionic liquids. Given this, the ionic liquids studied in this work, especially the [Taz(2,4)][Acgly], could be considered as promising heat-transfer fluid candidates by appropriate adjustment of the water content.

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“…In this work, [Taz(2,4)][Acgly], [Taz(2,4)][Acala], and [Taz(2,4)][Accys] were first designed and synthesized, ,− Figure shows their synthetic route.…”

Section: Experimental Sectionmentioning

confidence: 99%

Section: Experimental Sectionmentioning

confidence: 99%

Feasibility of 1-Ethyl-4-butyl-1,2,4-triazolium Acetyl Amino Acid Ionic Liquids as Sustainable Heat-Transfer Fluids

Liang

Ren

et al. 2022

ACS Sustainable Chem. Eng.

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show abstract

“…Sharma and Bhargava studied the aggregation behavior of multiheaded surface-active ILs in water and found that the shape and size of aggregates were directly related to the number of charged head group of cations . Nadimi et al studied the aggregation behavior of two kinds of amino acid ILs in aqueous, they found that both of them can aggregate quasi spherical clusters, and hydrogen bonding was the fundamental reason for their aggregation …”

Section: Introductionmentioning

confidence: 99%

“…46 Nadimi et al studied the aggregation behavior of two kinds of amino acid ILs in aqueous, they found that both of them can aggregate quasi spherical clusters, and hydrogen bonding was the fundamental reason for their aggregation. 47 Furthermore, many simulations for the self-aggregation of ILs in aqueous were performed. Zhou et al 48 found that the chain-like structure could be formed in the [Bmim][oAc]− water system at low water concentrations, which influenced the viscosity greatly.…”

Section: Introductionmentioning

confidence: 99%

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Formation and Structure of Nanotubes in Imidazolium-Based Ionic Liquid Aqueous Solution

Zhou

Jiang

2022

ACS Omega

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Self-assembled structures have attracted much attention for their potential applications in biological and electrochemical studies. Understanding the aggregation mechanism is necessary for utilizing the structures and improving the properties. In this study, the tubular cluster aggregations formed by the 1-dodecyl-3-methylimidazolium salicylate ([C 12 mim][Sal]) have been studied by molecular dynamics simulations. The rod-like and funnel-shaped structures were observed during the simulations, and finally, the nanotube structure enclosed by a bilayer membrane was formed. For the first time, the point cloud fitting method was used to obtain the axis equation of the tubular cluster. Based on the equation, the structure of tubular clusters was analyzed in detail. The imidazolium ring and anions were distributed at the ionic liquid−water interface, while the dodecyl groups were buried in the nanotube membrane away from the water. Electrostatic interactions between cations and anions played a dominant role in stabilizing the structure of the nanotube. The tubular cluster size, membrane thickness, and permeability of water molecules through the membrane of the cluster were also calculated. Furthermore, the orientation analysis revealed that multitudinous aggregation structures could be formed by the long alkyl chain in aqueous solution, which might be beneficial for the strengthening and separating processes.

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Ionic liquids as a useful tool for tailoring active pharmaceutical ingredients

Wu¹,

Chen²,

Wu³

et al. 2021

Journal of Controlled Release

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The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulation

Cited by 10 publications

References 87 publications

Feasibility of 1-Ethyl-4-butyl-1,2,4-triazolium Acetyl Amino Acid Ionic Liquids as Sustainable Heat-Transfer Fluids

Feasibility of 1-Ethyl-4-butyl-1,2,4-triazolium Acetyl Amino Acid Ionic Liquids as Sustainable Heat-Transfer Fluids

Formation and Structure of Nanotubes in Imidazolium-Based Ionic Liquid Aqueous Solution

Ionic liquids as a useful tool for tailoring active pharmaceutical ingredients

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