相关论文: Anti-electrostatic hydrogen bonding between anions…
Solid-state batteries are one of the most recent iterations of electrochemical energy storage, and the technology can potentially provide safer and more-energy-dense batteries. The metal closo- and nido-(carba)borates show promise as…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
Anions are formed by electron attachment to helium nanodroplets doped with N$_2$. The most prominent ion series is due to odd-numbered N$_m$$^{-}$ with 3 $\le$ m < 140. Neither N$^{-}$ nor N$_2$$^{-}$ are observed. An appearance energy of…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…
It is well known that the Solar System is presently moving through a partially ionized local interstellar medium. This gives rise to a counter-flow situation requiring a consistent description of behaviour of the two fluids -- ions and…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
Ab initio quantum chemistry reveals how the charge-antisymmetric antihydrogenic antiHH+ state, deriving from conventional positional antisymmetry of a 3-unit charge system, is hidden in the PEC (potential energy curve) of the molecular…
A series of density functional electronic structure calculations were carried out to better understand the crystallographic factors governing the stability of LinA3B2O12 lithium garnet phases against hydration. The reaction studied is H2O +…
Utilizing a simplified quantum model approach, the low-energy inelastic collision processes between yttrium atoms (ions) and hydrogen atoms have been studied. Rate coefficients corresponding to the mutual neutralization, ion-pair formation,…
We report a femtosecond time-resolved strong-field study of ammonia borane (AB, BH3NH3) following both single and double ionization, revealing ultrafast fragmentation dynamics and hydrogen release. Mass spectrometry, combined with fragment…
Dynamic equations are presented for polar binary mixtures containing ions in the presence of the preferential solvation. In one-phase states, we calculate the dynamic structure factor of the composition accounting for the ion motions.…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
Polymer electrolytes present a promising solution to the challenges posed by aqueous electrolytes in energy storage systems, offering the flexibility needed for wearable electronics. Despite the increasing interest in polymer…
The ionization of atoms with sequences of attosecond pulses gives rise to excited ionic states that are entangled with the emitted photoelectron. Still, the ionic ensemble preserves some coherence that can be controlled through the laser…
Heavy-ion collisions at the LHC provide the conditions to investigate regions of quark-gluon plasma that reach higher temperatures and that persist for longer periods of time compared to collisions at the Relativistic Heavy Ion Collider.…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…