Related papers: Confinement-controlled Water Engenders High Energy…
Recent experiments reporting a very low dielectric permittivity for nanoconfined water have renewed the interest to the structure and dielectric properties of water in narrow gaps. Here, we describe such systems with a minimal…
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
In a recent work we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement…
An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The…
Bulk water presents a large number of crystalline and amorphous ices. Hydrophobic nanoconfinement is known to affect the tendency of water to form ice and to reduce the melting temperature. However, a systematic study of the ice phases in…
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to explain the anomalous behaviour of catalyst/electrode-polymer…
Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for harvesting clean, renewable energy and for the energy efficient production of potable water, respectively. Both CAPMIX and CDI involve water-immersed…
We develop and verify a phase-sensitive second harmonic generation spectroscopic scheme that allows for direct determination of the absolute surface charge density and surface potential of a water interface without need of prior interfacial…
This work presents a method to produce structural composites capable of energy storage. They are produced by integrating thin sandwich structures of CNT fiber veils and an ionic liquid-based polymer electrolyte between carbon fiber plies,…
A natural embodiment for multifunctional materials combining energy-storing capabilities and structural mechanical properties are layered structures, similar to both laminate structural composites and electrochemical energy storage devices.…
Electric double layer supercapacitors are a fast-rising class of high-power energy storage devices based on porous electrodes immersed in a concentrated electrolyte or ionic liquid. As of yet there is no microscopic theory to describe their…
Two-dimensional (2D) transition metal dichalcogenides like molybdenum diselenide (MoSe$_2$) have shown great potential in optoelectronics and energy storage due to their layer-dependent bandgap. However, producing high-quality 2D MoSe$_2$…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Current supercapacitors present several distinct limitations that severely inhibit the efficiency, power, and electrical capacitance of energy storage devices. Supercapacitors present an exciting prospect that has countless applications in…
Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…