Simple and complex forms of disorder in ionic liquids

Perera, Aurélien; Mazighi, Redha

doi:10.1016/j.molliq.2015.04.046

Cited by 22 publications

(33 citation statements)

References 63 publications

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“…Such agreement was equally noticed in 3D in Ref. [7]. It was attributed to low fluctuations of the short range order and the subsequent homogeneity enforced by the strong charge ordering.…”

Section: Thermodynamicssupporting

confidence: 77%

“…where β = 1/k B T is the Boltzmann factor, with T the temperature expressed in Kelvin, T C = 55700K corresponds to the temperature in the 3D Coulomb interaction [7] for the choice σ = 3Å, T 0 = 100K is arbitrarily chosen. The screening parameter is chosen to be λ = 2.…”

Section: Models and Technical Detailsmentioning

confidence: 99%

“…This segregation reflects itself in the presence of a low-k pre-peak feature, observed both in the cross charge structure factor S +− (k) and in like charge structure factors S ++ (k) and S −− (k). By separating out the charge-charge and density-density structure factors through the Bhatia-Thornton transformation [43], it was found that only the density-density structure factor retained this pre-peak [7], indicating that it is indeed related to hetereogeneity in the spatial density distribution. Fig.6 shows the Bhatia-Thornton (BT) structure factors of selected state points lying just above the the no-solution line, and corresponding to some of the structure factors shown in Fig.5b-e.…”

Section: Supra-molecular Structures and Pre-peakmentioning

confidence: 99%

“…These BT structure factors are in fact related to a linear transformation from microscopic densities of charged atom to total density and charge density. The resulting structure factors are defined as in our previous work [7]:…”

Section: Supra-molecular Structures and Pre-peakmentioning

confidence: 99%

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Clustering in complex ionic liquids in two dimensions

Perera

Urbič

2018

Journal of Molecular Liquids

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Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anioncation mixtures, and also with three dimensional equivalents of both models, in order to see the competition between the Coulomb interactions and the clustering restrictions due to reduced dimension. We find that the addition of the neutral site to the cation suppresses the liquid-gas transition which occurs in the case of the monomeric Coulomb system. Instead, bilayer membrane type ordering is found at low temperatures. The agreement between the structural correlations predicted by theory and the simulation is excellent until very close to the no-solution region predicted by the theory. These findings suggest various relations between the nature of the clustering at low temperatures, and the inability of the theory to enter this region.

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“…Such agreement was equally noticed in 3D in Ref. [7]. It was attributed to low fluctuations of the short range order and the subsequent homogeneity enforced by the strong charge ordering.…”

Section: Thermodynamicssupporting

confidence: 77%

Section: Models and Technical Detailsmentioning

confidence: 99%

Section: Supra-molecular Structures and Pre-peakmentioning

confidence: 99%

Section: Supra-molecular Structures and Pre-peakmentioning

confidence: 99%

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Clustering in complex ionic liquids in two dimensions

Perera

Urbič

2018

Journal of Molecular Liquids

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“…The second case concerns classes of liquids which present a strong local order which dominates the typical disorder of the liquid state. One such example concerns ionic melts, such a molten NaCl for example, which are characterised by charge order [18,19,20,21], where positive and negative charges are disposed in quasi-alternate fashion. HNC is often found to describe the structure of such liquids very accurately, even to extremely high couplings [22].…”

Section: Introductionmentioning

confidence: 99%

Modeling micro-heterogeneity in mixtures: The role of many body correlations

Baptista

Perera

2019

The Journal of Chemical Physics

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A two-component interaction model is introduced herein, which allows to describe macroscopic miscibility with various modes of tunable micro-segregation, ranging from phase separation to micro-segregation, and in excellent agreement for structural quantities obtained from simulations and the liquid state hypernetted-chain like integral equation theory. The model is based on the conjecture that the many-body correlation bridge function term in the closure relation can be divided into one part representing the segregation effects, which are modeled herein, and the usual part representing random many body fluctuations. Furthermore, the model allows to fully neglect these second contributions, thus increasing the agreement between the simulations and the theory. The analysis of the retained part of the many body correlations gives important clues about how to model the many body bridge functions for more realistic systems exhibiting micro-segregation, such as aqueous mixtures.

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Dynamics of Molecular Liquids: From Water to Ionic Liquids

Yamaguchi

2021

Molecular Basics of Liquids and Liquid-Based Materials

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Simple and complex forms of disorder in ionic liquids

Cited by 22 publications

References 63 publications

Clustering in complex ionic liquids in two dimensions

Clustering in complex ionic liquids in two dimensions

Modeling micro-heterogeneity in mixtures: The role of many body correlations

Dynamics of Molecular Liquids: From Water to Ionic Liquids

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