Related papers: Mechanistic insights into water autoionization
Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
The (3+1)-dimensional ideal hydrodynamics is used to simulate collisions of gold nuclei with bombarding energies from 1 to 160 GeV per nucleon. The initial state is represented by two cold Lorentz-boosted nuclei. Two equations of state:…
The mathematical model describing the non-stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes (amino acids) is constructed and investigated. The model is part of a more general…
Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
An approximate method for solving the rate equations for the hydrogen populations was extended and implemented in the three-dimensional radiation (magneto-)hydrodynamics code CO5BOLD. The method is based on a model atom with six energy…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA) as the smallest representative member of the extended…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
The Poisson Boltzmann equation is known for its success in describing the Debye layer that arises from the charge separation phenomenon at the silica/water interface. However, by treating only the mobile ionic charges in the liquid, the…
Montmorillonite, a ubiquitous clay mineral, plays a vital role in geochemical and environmental processes due to its chemically complex edge surfaces. However, the molecular-scale acid-base reactivity of these interfaces remains poorly…
We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long range Coulomb interactions and for a well chosen reference system with short range intermolecular interactions.…
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…
Streamflow prediction is one of the key challenges in the field of hydrology due to the complex interplay between multiple non-linear physical mechanisms behind streamflow generation. While physics based models are rooted in rich…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…