Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids

Reddy, Th. Dhileep N.; Mallik, Bhabani S.

doi:10.1021/acs.jpca.7b05995

Cited by 31 publications

(33 citation statements)

References 92 publications

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“…In general, we have a density corresponding to the liquid phase, the function g(r) still shows a certain ordering of the system, with its several layers of solvation. The results obtained showed a great deal of similarity in behaviour of ionic vs. fluids of the literature [9,10]. Analysing the radial function of the liquid in figure 2, we see different maxima, relative to the interaction between the selected atoms, and a considerable increase in some maxima relative to the thickness of solvation layer, are also presented.…”

Section: The Radial Distribution Function (Rdf) Between Nitrogen and supporting

confidence: 58%

Molecular dynamics of acetate-based ionic liquids

et al. 2019

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A radial distribution analysis of pairs between the constituent atoms of protic ionic 2-(hydroxy)ethylammonium acetate was performed with molecular dynamics technique (MDT). The ionic liquid structure will help us in different engineering applications, as emulsification process (petroleum industry). The results presented here show that the development of force field to predict the high interaction behaviour between the cation and the anion, as well as the formation of ion-pair dispersed aggregates. These results can contribute to help the different applications of ionic liquids.

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Section: The Radial Distribution Function (Rdf) Between Nitrogen and supporting

confidence: 58%

Molecular dynamics of acetate-based ionic liquids

et al. 2019

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“…(II) Second Step: Ter-molecular mechanism (Crooks & Donnellan and Alper, 1989) (Thummuru and Mallik, 2017).…”

Section: Proposed Reaction Mechanismsmentioning

confidence: 99%

Effect of physical properties of synthesized protic ionic liquid on carbon dioxide absorption rate

Chaudhary

Bhaskarwar

2022

Environ Sci Pollut Res

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Concentration of carbon dioxide gas has accelerated from the last two decades which cause drastic changes in the climatic conditions. In industries, carbon capture plants use volatile organic solvent which causes many environmental threats. So, a low-cost green absorbent has been formulated with nontoxicity and high selectivity properties for absorbing carbon dioxide gas. This paper contains the synthesis process along with the structure confirmation using 1 H NMR, 13 C NMR, FT-IR, and mass spectroscopy. Density, viscosity, and diffusivity are measured at different ranges with standard instruments. The kinetic studies were also conducted in a standard predefined-interface stirred-cell reactor. The kinetic parameters were calculated at different parameters like agitation speeds, absorption temperature, initial concentrations of ionic liquid, and partial pressure of carbon dioxide. The reaction regime of carbon dioxide absorption is found to be in fast reaction kinetics with pseudo first order. The reaction rate and the activation energy of CO2 absorption are experimentally determined in the range of 299 K to 333K with different initial concentrations of ionic liquid (0.1-1.1 kmol/m 3 ). The second order rate constant and activation energy of carbon dioxide absorption in the synthesized ionic liquid is found to be (6385.93 to 12632.01 m 3 mol-1 s-1) and 16.61 kJ mol −1 respectively. This solvent has shown great potential to absorb CO2 at large scale.

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“…In one of our previous studies, we reported the structure and dynamics of hydroxyl-functionalized ILs. 45 We explored the effect of the inclusion of the hydroxyl group on cations, anions, and both. When the hydroxyl group was substituted on the cations, the dynamics became slow.…”

Section: Introductionmentioning

confidence: 99%

Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study

Reddy

Mallik

2020

J. Phys. Chem. B

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We report the structure and dynamics of four ionic liquids (ILs), 2-hydroxyethylammonium formate, bis-(2-hydroxyethyl) ammonium formate, tris-(2-hydroxyethyl) ammonium formate (THEF), and 2-hydroxyethylammonium lactate, employing classical molecular dynamics simulations. The dynamics of ILs are represented by studying mean squared displacements (MSDs), velocity autocorrelation functions (VACFs), and current auto-correlation functions (CACFs). Diffusion coefficients calculated from the VACFs are higher than those obtained from MSDs. The diffusion coefficients calculated from both the methods (MSDs and VACFs) were averaged to calculate the uncorrelated ionic conductivities (ICs). ICs from these two methods agree with the experimental trend. The correlated and uncorrelated ICs were calculated by four methods and compared with experiments. The difference between CACF and center of mass VACF accounts for the correlated motion present in the ILs. The addition of hydroxyalkyl chains on cations causes the dynamics to become slow. The number of hydroxyl groups present on the cations affects the dynamics of ILs studied. A tris-(2-hydroxyethyl) ammonium cation has lower diffusion than any other ions because of the higher molecular weight and number of hydroxyl groups on the cation. We explored the dynamics of hydrogen bonding by calculating the continuous and intermittent hydrogen bond autocorrelation functions. Radial distribution functions between the functional groups of cations and anions reveal the structural arrangement in ILs. The coordination numbers decrease with the increase in the bulkiness of cations due to steric hindrance. Spatial distribution functions of anions around cations show that anions occupy the space around the ammonium hydrogen atoms of the cations. Ion-pair and ion-cage dynamics show that THEF has slower dynamics than the other three ILs and is consistent with MSDs. The inverse of ion-pair and ion-cage lifetimes shows a linear relationship with ICs.

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Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids

Cited by 31 publications

References 92 publications

Molecular dynamics of acetate-based ionic liquids

Molecular dynamics of acetate-based ionic liquids

Effect of physical properties of synthesized protic ionic liquid on carbon dioxide absorption rate

Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study

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