Classical density functional theory &amp; simulations on a coarse-grained model of aromatic ionic liquids

Turesson, Martin; Szparaga, Ryan; Ma, Ke; Woodward, Clifford E.; Forsman, Jan

doi:10.1039/c3sm53169d

Cited by 19 publications

(32 citation statements)

References 34 publications

(61 reference statements)

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“…These two parameters are in line with the earlier study 26 which reproduced bulk density of pure L-J fluids in MD simulations. Repulsive part of Lennard-Jones potential is included to compensate for the missing stiffness in density functional treatment of polymeric chains.…”

Section: Non-bonded Non-electrostatic Interactionsupporting

confidence: 78%

Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

Woodward

Forsman

2014

J. Phys. Chem. C

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We designed a coarse-grained model for aromatic ionic liquids [CnM IM + [T f2N − ] with cations containing different alkyl groups. Within the framework of correlation-corrected density functional theory, the interfacial structure of studied ionic liquids are compared over a range of surface charge densities, alkyl chain lengths and surface geometries. The nonpolar hydrocarbon chains on cation tend to stretch out on the neutral surface. Differential capacitance of electric double layer formed by ionic liquids is explored with respect to surface electric potential. Comparison of ionic liquids model adjacent to planar, cylindrical and spherical surfaces confirms that higher and flatter differential capacitance curve is attributed to larger curvature of the surface. The influence of lengthening cation's alkyl chain on electrochemical properties is examined as well.

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Section: Non-bonded Non-electrostatic Interactionsupporting

confidence: 78%

Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

Woodward

Forsman

2014

J. Phys. Chem. C

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“…These electrostatic correlations are critical for the description of overscreening by RTILs at charged electrodes. In previous work we introduced a very accurate, albeit approximate measure of the electrostatic correlations [30,37]. In the present approach, we will include ion-pairs as a component of unlike ion correlation.…”

Section: Electrostatic Correlationsmentioning

confidence: 99%

“…The parameter λ is determined by electroneutrality in the bulk (as the correlation hole represents the removal of the self contribution from the background) [30,38]. Unlike ion correlations are approximated with the functional,…”

Section: Electrostatic Correlationsmentioning

confidence: 99%

“…This model is identical to the one developed in recent molecular simulations. [30] B. Polymer density functional theory…”

Section: Recent Molecular Dynamics (Md) Simulations By Vatamanu Et Almentioning

confidence: 99%

“…The parameter χ is chosen to fit the simulated bulk density of the same model, under ambient pressure and temperature [30]. For the RTIL […”

Section: Electrostatic Correlationsmentioning

confidence: 99%

See 2 more Smart Citations

Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach

Forsman

Woodward

2015

The Journal of Chemical Physics

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We explore the influence of ion pairing in room temperature ionic liquids confined by planar electrode surfaces. Using a coarse-grained model for the aromatic ionic liquid [C4MIM+][BF4−], we account for an ion pairing component as an equilibrium associating species within a classical density functional theory. We investigated the resulting structure of the electrical double layer as well as the ensuing surface forces and differential capacitance, as a function of the degree of ion association. We found that the short-range structure adjacent to surfaces was remarkably unaffected by the degree of ion pairing, up to several molecular diameters. This was even the case for 100% of ions being paired. The physical implications of ion pairing only become apparent in equilibrium properties that depend upon the long-range screening of charges, such as the asymptotic behaviour of surface forces and the differential capacitance, especially at low surface potential. The effect of ion pairing on capacitance is consistent with their invocation as a source of the anomalous temperature dependence of the latter. This work shows that ion pairing effects on equilibrium properties are subtle and may be difficult to extract directly from simulations.

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Electrical Double-Layer Structure and Property of Ionic Liquid-Electrode System for Electrochemical Applications

Tian

2020

Nanotechnology-Based Industrial Applications of Ionic Liquids

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Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

Cited by 19 publications

References 34 publications

Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach

Electrical Double-Layer Structure and Property of Ionic Liquid-Electrode System for Electrochemical Applications

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