Related papers: Nanoconfined superionic water is a molecular super…
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
A real-space molecular-orbital description of Cooper pairing in conjunction with the dynamic Jahn-Teller mechanism for high-Tc superconductivity predicts that electron-doped water confined to the nanoscale environment of a carbon nanotube…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
The fundamental understanding of water confined in porous coordination polymers (PCPs) is significantly important not only for their applications such as gas storage and separation, but also for exploring the confinement effects in the…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The ion-ion interactions become exponentially screened for ions confined in ultranarrow metallic pores. To study the phase behaviour of an assembly of such ions, called a superionic liquid, we develop a statistical theory formulated on…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
Using density functional molecular dynamics free energy calculations, we show that the body-centered-cubic phase of superionic ice previously believed to be the only phase is in fact thermodynamically unstable compared to a novel phase with…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
Within the so-called "no-man's land" between about 150 and 235 K, crystallization of bulk water is inevitable. The glasslike freezing and a liquid-to-liquid transition of water, predicted to occur in this region, can be investigated by…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
Knowing the phase transformations in dense water ice is key to unraveling the peculiar geophysical properties of Uranus and Neptune, whose stratified interior models predict a thick ice layer beneath a convective ionic fluid layer. In the…
Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…
In this study, using nonequilibrium molecular dynamics simulation, the water flow in carbon nanocones is studied using the TIP4P/2005 rigid water model. The results demonstrate a nonuniform dependence of the flow on the cone apex angle and…
Large scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organization of…