Related papers: Quantum Delocalization Enables Water Dissociation …
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…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
Within these studies, atomic scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology…
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many different chemical elements and domains, these…
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…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Cononsolvency is a phenomenon for which the solubility of a macromolecule decreases or even vanishes in the mixture of two good solvents. Although it has been widely applied in physicochemical, green chemical and pharmaceutical industry,…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation. Previous studies address the problem…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Optically trapped atoms in arrays of optical tweezers have emerged as a powerful platform for quantum information processing given the recent demonstrations of high-fidelity quantum logic gates and on-demand reconfigurable geometry. Both in…
Dimensionless ratios characterizing many-body systems are a powerful tool to reveal the main universal quantities involved. The recently-introduced localisation parameter allow to study the occurrence of crystal, clusterisation, and quantum…
The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
We present here direct evidence for neutrons causing nucleation of supercooled water. Highly purified water (20 nm filtration) is cooled to well below freezing (as low as -20 degrees C) with a radioactive calibration source of neutrons /…