The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory
The physical-chemistry of the graphene/aqueous–electrolyte interface underpins the
operational conditions of a wide range of devices. Despite its importance, this interface is …
operational conditions of a wide range of devices. Despite its importance, this interface is …
Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes
Deciphering the mechanisms of charge storage on carbon-based materials is pivotal for the
development of next-generation electrochemical energy storage systems. Graphene, the …
development of next-generation electrochemical energy storage systems. Graphene, the …
Nanoconfined fluids: Uniqueness of water compared to other liquids
Nanoconfinement can drastically change the behavior of liquids, puzzling us with
counterintuitive properties. It is relevant in applications, including decontamination and …
counterintuitive properties. It is relevant in applications, including decontamination and …
Molecular rotations, multiscale order, hyperuniformity, and signatures of metastability during the compression/decompression cycles of amorphous ices
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 …
low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the …
Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
The nature of the hydrophobicity found in rare‐earth oxides is intriguing. The CeO2 (100)
surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when …
surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when …
[HTML][HTML] Wettability of graphite under 2D confinement
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous
implications for liquid transport properties. Here using molecular dynamics, we investigate …
implications for liquid transport properties. Here using molecular dynamics, we investigate …
A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices
Graphene-based nanochannels are a popular choice in emerging nanofluidics applications
because of their tunable and nanometer-scale channels. In this work, molecular dynamics …
because of their tunable and nanometer-scale channels. In this work, molecular dynamics …
Graphene wettability: Fundamentals, modulations, and applications in energy fields
Over the last decade, there has been a remarkable surge in the development of graphene-
based energy generation, storage, transduction, and harvesting devices, driven by the …
based energy generation, storage, transduction, and harvesting devices, driven by the …
[HTML][HTML] Water filling in carbon nanotubes with different wettability and implications on nanotube/water heat transfer via atomistic simulations
The peculiar heat and mass transfer properties of Carbon Nanotubes (CNTs) envision
promising applications in nanoengineering and nanofluidic devices, such as heat sinks and …
promising applications in nanoengineering and nanofluidic devices, such as heat sinks and …
Temperature-and pressure-dependence of the hydrogen bond network in plastic ice VII
We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a
wide range of the phase diagram of interest for planetary investigations. Although structural …
wide range of the phase diagram of interest for planetary investigations. Although structural …