Wettability of graphite under 2D confinement

Wei, Zixuan; Chiricotto, Mara; Elliott, Joshua D.; Martelli, Fausto; Carbone, Paola

doi:10.1016/j.carbon.2022.07.019

Cited by 18 publications

(17 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These parameters are important because they inform continuum equations to predict ion and water diffusivity and channels flux properties. Among them wetting phenomena (relevant also in the bulk) occurring in nano-confined systems 189 although likely to be relevant, have not been heavily explored.…”

Section: Discussionmentioning

confidence: 99%

“…Graphene has been increasingly used as model material to build nanopores with controlled geometry and size to unravel the complex interplay between surface effects and bulk properties occurring at the nanoscale and how this affects important physical properties such relative permittivity, friction, surface tension and diffusion. 186–190 Carbon nanotubes (CNT) are probably the first example of carbon-based nanopores with well-defined sizes. The highly tuneable diameter of the tubes allowed controlled experiments to be performed that (in conjunction with simulations) indicated that narrow pores are characterized by extraordinary transport properties in terms of efficiencies and selectivities.…”

Section: Review Of the Existing Capacitive Data Obtained From Experim...mentioning

confidence: 99%

See 1 more Smart Citation

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Review Of the Existing Capacitive Data Obtained From Experim...mentioning

confidence: 99%

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…We investigate the topology of the HBN as a function of the temperature and pressure using the ring statistics, a theoretical tool that has been instrumental in understanding the properties of water at different thermodynamic conditions, ,,,,,,− water under confinement, ,, aqueous solutions, − amorphous systems, , clathrate hydrates, and phase-change materials , and is essential to characterize continuous random networks. − …”

Section: Computational Detailsmentioning

confidence: 99%

“…Broadly speaking, the network topology in disordered materials is an important descriptor for understanding the nature of the disorder that is usually hidden in pairwise correlations. Recently, it has been shown that the structural and dynamical properties of liquid water are related to the HBN topology in both bulk, , as well as under confinement, − and that water’s anomalous behaviors are intimately linked to it. , As shown in ref , the topology of the HBN and its dynamics can not be considered as separated entities, as they both define and affect large-scale properties . Similarly, the network of bonds dictates the degree of hyperuniformity in several other materials. − …”

Section: Introductionmentioning

confidence: 99%

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

Formanek¹,

Torquato

Car

et al. 2023

J. Phys. Chem. B

Self Cite

View full text Add to dashboard Cite

We model, via large-scale molecular dynamics simulations, the isothermal compression of low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the corresponding decompression extending to negative pressures to recover the low-density amorphous phase (LDA HDA ). Both LDA and HDA are nearly hyperuniform and are characterized by a dynamical HBN, showing that amorphous ices are nonstatic materials and implying that nearly hyperuniformity can be accommodated in dynamical networks. In correspondence with both the LDA-to-HDA and the HDA-to-LDA HDA phase transitions, the (partial) activation of rotational degrees of freedom activates a cascade effect that induces a drastic change in the connectivity and a pervasive reorganization of the HBN topology which, ultimately, break the samples' hyperuniform character. Key to this effect is the rapid rate at which changes occur, and not their magnitude. The inspection of structural properties from the short-to the long-range shows that signatures of metastability are present at all length-scales, hence providing further solid evidence in support of the liquid−liquid critical point scenario. LDA and LDA HDA differ in terms of HBN and structural properties, implying that they are distinct low-density glasses. Our work unveils the role of molecular rotations in the phase transitions between amorphous ices and shows how the unfreezing of rotational degrees of freedom generates a cascade effect that propagates over multiple length-scales. Our findings greatly improve our basic understanding of water and amorphous ices and can potentially impact the field of molecular network-forming materials at large.

show abstract

“…In particular, recently, there have been interesting investigations concerning the topology and statistics of the network of hydrogen bonds in the case of water, revealing a clear topological characterization of the LLPT as well as features in the statistics of rings that correlate with the enhanced fluctuations associated with the Widom line. , In correspondence with the Widom lines, the topology of the hydrogen bond network acquires an equal number of hexagonal rings (known to promote crystallization) and pentagonal rings (known to act against crystallization). This evidence has led to the hypothesis that the maxima in the thermodynamic response functions may be linked to the condition of maximal frustration (maximum structural heterogeneity or maximum competition between ordered and disordered local structures) in the network of bonds, sparking a large number of investigations connecting the properties of water with the underlying network of bonds. ,− …”

Section: Introductionmentioning

confidence: 99%

Analysis of Structural Change across the Liquid–Liquid Transition and the Widom Line in Supercooled Stillinger-Weber Silicon

2023

Self Cite

View full text Add to dashboard Cite

We consider the changes in the structure of supercooled Stillinger-Weber silicon at pressures at which the studied range of temperatures traverses the liquid−liquid transition or the "Widom line" (at which the isothermal compressibility or the specific heat exhibits a maximum). In addition to the conventional characterizations in terms of the pair-correlation function and bond orientational order, we analyze the statistics of rings in the bond network as well as the statistics of clusters of low density liquid (LDL)-and high density liquid (HDL)-like atoms. We investigate the nature of the change in these structural characterizations when the liquid−liquid transition line or the Widom line is crossed. We find that the isobaric temperature variation of these structural features reveals clear indications of maximal structural heterogeneity or frustration upon crossing the liquid−liquid transition or the Widom line, as in the case of water, but with some differences in detail, which we discuss.

show abstract

Wettability of graphite under 2D confinement

Cited by 18 publications

References 67 publications

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

Analysis of Structural Change across the Liquid–Liquid Transition and the Widom Line in Supercooled Stillinger-Weber Silicon

Contact Info

Product

Resources

About