The effect of dispersion interactions on the structure and performance of electrical double layer of ionic liquids

Faramarzi, E.

doi:10.1016/j.molliq.2017.09.077

Cited by 15 publications

(11 citation statements)

References 39 publications

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“…The CDFT is a convenient starting point for the microscopic structure and thermodynamic properties of inhomogeneous fluids [ 41 , 42 ]. It successfully accounts for the correlation and repulsive volume effects, and is widely applied to many fields of classical statistical mechanics, such as adsorption [ 43 , 44 , 45 , 46 ], phase transitions [ 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ], inter-surface effective interactions [ 55 , 56 , 57 , 58 ], electrical double layer [ 6 , 59 , 60 , 61 , 62 , 63 ], polymer statistics [ 64 , 65 , 66 ], and solid [ 67 , 68 , 69 ].…”

Section: Introductionmentioning

confidence: 99%

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Zhou

2022

Nanomaterials

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The classical density functional theory (CDFT) is applied to investigate influences of electrode dielectric constant on specific differential capacitance Cd and specific energy storage E of a cylindrical electrode pore electrical double layer. Throughout all calculations the electrode dielectric constant varies from 5, corresponding to a dielectric electrode, to εwr = 108 corresponding to a metal electrode. Main findings are summarized as below. (i): By using a far smaller value of the solution relative dielectric constant εr = 10, which matches with the reality of extremely narrow tube, one discloses that a rather high saturation voltage is needed to attain the saturation energy storage in the ultra-small pore. (ii): Use of a realistic low εr = 10 value brings two obvious effects. First, influence of bulk electrolyte concentration on the Cd is rather small except when the electrode potential is around the zero charge potential; influence on the E curve is almost unobservable. Second, there remain the Cd and E enhancing effects caused by counter-ion valency rise, but strength of the effects reduces greatly with dropping of the εr value; in contrast, the Cd and E reducing effects coming from the counter-ion size enhancing remain significant enough for the low εr value. (iii) A large value of electrode relative dielectric constant εrw always reduces both the capacitance and energy storage; moreover, the effect of the εrw value gets eventually unobservable for small enough pore when the εrw value is beyond the scope corresponding to dielectric electrode. It is analyzed that the above effects take their rise in the repulsion and attraction on the counter-ions and co-ions caused by the electrode bound charges and a strengthened inter-counterion electrostatic repulsion originated in the low εr value.

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Section: Introductionmentioning

confidence: 99%

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Zhou

2022

Nanomaterials

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“…Fedorov et al [31] and Georgi et al [32] used MC simulations to reveal that cations with charged heads and neutral tails would produce a camel shape as the latter can provide latent voids for charged groups. Trulsson et al [33] and Faramarzi et al [34] revealed that attractive dispersion forces played an important role in establishing the camel-shaped capacitance in ILs. Moreover, Sha et al [35] found a bird-shaped capacitance, which may be attributed to the adsorption of ions at the electrode with intermediate potentials.…”

Section: Introductionmentioning

confidence: 99%

“…Trulsson et al [33] . and Faramarzi et al [34] . revealed that attractive dispersion forces played an important role in establishing the camel‐shaped capacitance in ILs.…”

Section: Introductionmentioning

confidence: 99%

Insight into the Camel‐to‐Bell Transition of Differential Capacitance in Ionic Liquid‐Based Supercapacitors

Gan

Wang

et al. 2022

ChemElectroChem

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Understanding ionic liquid (IL)‐electrode interface is of great significance to the design of electrochemical systems. Herein, the electrical double layer (EDL) structure and charging process of the supercapacitor with ILs were investigated by engineering the cation‐anion and IL‐electrode interaction through molecular dynamics simulations coupled with the constant potential method. A camel‐to‐bell shape transition of differential capacitance was identified when the cation‐anion or IL‐electrode interaction decreased, manifesting the sensitive responses of EDL structure and charging mechanism to the varying interactions. Moreover, the identified camel‐to‐bell transition could lead to the rise of differential capacitance and energy density in the low working voltage. These findings can help guide the molecular design for high‐performance IL‐based supercapacitors and other electrochemical devices where the IL‐electrode interfaces are crucial.

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“…Among them, these studies mainly focused on two levels (electroregulation and molecular dynamics simulation) − and two contents (the bilayer model obtained from IL at the interface and their research objects are traditional ILs containing imidazole, halogen, etc. ). − More importantly, the interrelationship between the system (water or base oil) and the interface also needs to be considered. − For water-based lubricating additives, they place hope on the outstanding lubricity, more importantly, their multiplicity for simple preparation, low cost, and a certain anticorrosion function, providing a certain potential for their future applications in water-based cutting fluids, hydraulic oils, and other industrial fields. However, in aqueous systems, there are a few studies on their performance and mechanism at the tribointerface.…”

Section: Introductionmentioning

confidence: 99%

Effect of Electric Potential and Chain Length on Tribological Performances of Ionic Liquids as Additives for Aqueous Systems and Molecular Dynamics Simulations

Dong

Bao

et al. 2020

ACS Appl. Mater. Interfaces

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As pure lubricants, ILs performed very well by forming the classical self-assembly bilayer at the sliding interface. The interface mechanism is still not clear in a very polar, e.g., water-based lubricating system. In this work, the interfacial absorption and tribological behavior of carboxylic alkanolamine ionic liquids (CAILs) serving as aqueous lubricating additives were studied by applying positive and negative potentials on the friction pair, accompanied by the comprehensive discussion of data from critical micelle concentration, quartz crystal microbalance, ECR, and MD results. The results reveal that the adsorption behavior, unexpectedly, was affected by the high polarity of H 2 O, where a less dense double-layer structure is observed at the interface by model imitation. Conversely, the monomolecular adsorption layer constructed electrostatically between the polar head (−COO − ) and the positive base dominates the tribofilm. Meanwhile, the cations are partially accumulating around anions in the presence of static electricity, which does not form a neat and dense one-to-one corresponding cation−anion pair. In the solution, the IL maintains a state of dissociation and minor agglomeration. Furthermore, an increase in alkyl chains contributes to the thickness of the protective film generated by CAILs on the sliding asperity. Eventually, the synergistic effect from physical adsorption and the tribochemical reaction is responsible for excellent lubricity and antiwear performance of CAILs.

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The effect of dispersion interactions on the structure and performance of electrical double layer of ionic liquids

Cited by 15 publications

References 39 publications

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Insight into the Camel‐to‐Bell Transition of Differential Capacitance in Ionic Liquid‐Based Supercapacitors

Effect of Electric Potential and Chain Length on Tribological Performances of Ionic Liquids as Additives for Aqueous Systems and Molecular Dynamics Simulations

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