Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

Santos, Alexandre Pereira dos; Girotto, Matheus; Levin, Yan

doi:10.1063/1.4997420

Cited by 34 publications

(29 citation statements)

References 66 publications

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“…32 The full and empty symbols represent the density profiles obtained by MC simulations using the first image approximation, simulated with the Lekner summation method, as was done in Ref. 32, and using the Green's function method which correctly includes all image charges, 46 respectively. The results show that the first image approximation works very well for low dielectric surfaces.…”

Section: Resultsmentioning

confidence: 99%

“…47 The energy term U p takes care of all additional terms due to the dielectric boundaries and is calculated using periodic Green's functions. 46 It can be written as…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…The term U me is considered only for metallic surfaces (γ = 1) and corresponds to the divergent term k = (0, 0) which is considered separately. 46 It is given by…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…The method was developed in Ref. 46, where it was tested against a previously developed method for low dielectric surfaces. 45 The pressure between the surfaces is given by…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…The dielectric boundary at the planar charged surfaces is handled with a recently introduced method based on periodic Green's functions. 46 In order to regularize the Hamiltonian, we introduce a distance of closest approach between the counterions and the dielectric boundaries. This distance can be interpreted as being due to hydration effects which give rise to an effective repulsion between an ion and a charged surface, we therefore call this separation the hydration length.…”

Section: Introductionmentioning

confidence: 99%

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Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Santos

Netz

2018

The Journal of Chemical Physics

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Using Monte Carlo simulations in conjunction with periodic Green's function methods, we study the interaction between planar charged surfaces with point-like counterions only in the presence of dielectric boundaries. Based on the calculated pressure profiles, we derive phase diagrams featuring correlation-induced negative pressure and thus attraction between the plates for large coupling parameters, i.e., low temperature or high surface charge and high ion valency. The counterion density profiles for low-dielectric and high-dielectric (metallic) surfaces are very different from the idealized case of a homogeneous dielectric constant. By contrast, the phase diagrams including the critical point and the two-phase coexistence region are rather insensitive to the presence of dielectric boundary effects. The single-image approximation that has been used in simulations before is by comparison with the exact formalism shown to be very accurate for low-dielectric surfaces but not for metallic surfaces.

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Section: Resultsmentioning

confidence: 99%

“…47 The energy term U p takes care of all additional terms due to the dielectric boundaries and is calculated using periodic Green's functions. 46 It can be written as…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…The term U me is considered only for metallic surfaces (γ = 1) and corresponds to the divergent term k = (0, 0) which is considered separately. 46 It is given by…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

“…The method was developed in Ref. 46, where it was tested against a previously developed method for low dielectric surfaces. 45 The pressure between the surfaces is given by…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Santos

Netz

2018

The Journal of Chemical Physics

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Shear zone instability of a 2d periodic Euler flow

Pakter

Levin

2021

Physica A: Statistical Mechanics and its Applications

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Theory and Simulations of Ionic Liquids in Nanoconfinement

et al. 2023

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Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large electrochemical windows, and remarkable variety, drawing much interest in energy storage, gating, electrocatalysis, tunable lubrication, and other applications. Confined RTILs appear in various situations, for instance, in pores of nanostructured electrodes of supercapacitors and batteries, as such electrodes increase the contact area with RTILs and enhance the total capacitance and stored energy, between crossed cylinders in surface force balance experiments, between a tip and a sample in atomic force microscopy, and between sliding surfaces in tribology experiments, where RTILs act as lubricants. The properties and functioning of RTILs in confinement, especially nanoconfinement, result in fascinating structural and dynamic phenomena, including layering, overscreening and crowding, nanoscale capillary freezing, quantized and electrotunable friction, and superionic state. This review offers a comprehensive analysis of the fundamental physical phenomena controlling the properties of such systems and the current state-of-the-art theoretical and simulation approaches developed for their description. We discuss these approaches sequentially by increasing atomistic complexity, paying particular attention to new physical phenomena emerging in nanoscale confinement. This review covers theoretical models, most of which are based on mapping the problems on pertinent statistical mechanics models with exact analytical solutions, allowing systematic analysis and new physical insights to develop more easily. We also describe a classical density functional theory, which offers a reliable and computationally inexpensive tool to account for some microscopic details and correlations that simplified models often fail to consider. Molecular simulations play a vital role in studying confined ionic liquids, enabling deep microscopic insights otherwise unavailable to researchers. We describe the basics of various simulation approaches and discuss their challenges and applicability to specific problems, focusing on RTIL structure in cylindrical and slit confinement and how it relates to friction and capacitive and dynamic properties of confined ions.

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Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

Cited by 34 publications

References 66 publications

Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Dielectric boundary effects on the interaction between planar charged surfaces with counterions only

Shear zone instability of a 2d periodic Euler flow

Theory and Simulations of Ionic Liquids in Nanoconfinement

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