Simulations of Ionic Liquids Confined in Surface-Functionalized Nanoporous Carbons: Implications for Energy Storage

Lahrar, El Hassane; Deroche, Irena; Ghimbeu, Camélia Matei; Simon, Patrice; Merlet, Céline

doi:10.1021/acsanm.1c00342

Cited by 16 publications

(6 citation statements)

References 70 publications

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“…Future works will explore the possibility of extracting three dimensional ionic densities from molecular simulations or using other theoretical methods such as molecular density functional theory. 46 The presence of functional groups on the carbon surface, not taken into account in this work, and potentially leading to significant effects, [47][48][49][50][51][52] could also be included in the future. An alternative way to exploit the lattice model would be to extract the distribution of ions in pores of different size by identifying which distribution leads to the best fit with the experimental results.…”

Section: In Situ Nmr Spectra Of Ions Adsorbed In a Carbon Particlementioning

confidence: 99%

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects

Sasikumar

Belhboub

Bacon

et al. 2021

Phys. Chem. Chem. Phys.

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Section: In Situ Nmr Spectra Of Ions Adsorbed In a Carbon Particlementioning

confidence: 99%

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects

Sasikumar

Belhboub

Bacon

et al. 2021

Phys. Chem. Chem. Phys.

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“…Examples include carbide-derived carbon (CDC), zeolite templated carbons (ZTC), and ordered mesoporous carbons, also called carbons mesostructured by KAIST (CMK) to mark the contribution from KAIST, a Korean company specializing in mesoporous carbons. Atomistic simulations of ILs under such complex confinements have become essential in energy research. ,,,,− In a computer, nanoporous carbons can be generated via MD simulations mimicking the synthesis process − or with Gaussian random fields, , a method introduced in late 1980 to generate bicontinuous phases and porous structures. , …”

Section: Simulationsmentioning

confidence: 99%

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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“…The findings indicated the formation of a layer structure composed of a PY 13 + cation-rich layer on the surface of the pore and a TFSI À anion-rich block layer in the center of the pore. In the work by Liu et al, [133] solidstate nuclear magnetic resonance spectroscopy (SS NMR) was employed to study the interfacial structure between polymer and inorganic phases in the composite electrolyte when IL is mixed with polymer and inorganic filler and to clarify how it affects the lithium-ion diffusion pathways. Furthermore, Lahrar et al [134] studied the impact of surface chemistry on the dynamical and structural properties of adsorbed ions, employing MD simulations.…”

Section: Advanced Characterization and Simulations Of Confinementmentioning

confidence: 99%

Confining Ionic Liquids in Developing Quasi‐Solid‐State Electrolytes for Lithium Metal Batteries

Hu,

Li,

2023

Chemistry A European J

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The concept of confining ionic liquids (ILs) in developing quasi‐solid‐state electrolytes (QSSEs) has been proposed, where ILs are dispersed in polymer networks/backbones and/or filler/host pores, forming the so‐called confinement, and great research progress and promising research results have been achieved. In this review, the progress and achievement in developing QSSEs using IL‐confinement for lithium metal batteries (LMBs), together with advanced characterizations and simulations, were surveyed, summarized, and analyzed, where the influence of specific parameters, such as IL (type, content, etc.), substrate (type, structure, surface properties, etc.), confinement methods, and so on, was discussed. The confinement concept was further compared with the conventional one in other research areas. It indicates that the IL‐confinement in QSSEs improves the performance of electrolytes, for example, increasing the ionic conductivity, widening the electrochemical window, and enhancing the cycle performance of the assembled cells, and being different from those in other areas, i.e., the IL‐confinement concept in the battery area is in a broad extent. Finally, insights into developing QSSEs in LMBs with the confinement strategy were provided to promote the development and application of QSSE LMBs.

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Simulations of Ionic Liquids Confined in Surface-Functionalized Nanoporous Carbons: Implications for Energy Storage

Abstract: Simulations of ionic liquids confined in surface-functionalized nanoporous carbons: implications for energy storage. (2021) ACS Applied Nano Materials, 4 (4). 4007-4015.

Cited by 16 publications

References 70 publications

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects

Theory and Simulations of Ionic Liquids in Nanoconfinement

Confining Ionic Liquids in Developing Quasi‐Solid‐State Electrolytes for Lithium Metal Batteries

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