相关论文: Decay Processes in Cationic Alkali Metals in Micro…
Electronically excited atoms or molecules in an environment are often subject to interatomic/intermolecular Coulombic decay (ICD) and/or electron transfer mediated decay (ETMD) mechanisms. A few of the numerous variables that can impact…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
A molecular cluster's inner valence ionized state undergoes autoionization, which is nonlocal by nature. In a molecular system, when the inner valence's ionization potential (IP) is higher than the double ionization energy (DIP), it is…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages…
The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…
The alkali metal ions in aqueous electrolyte solutions have strong influence on the surrounding network structure of water formed through hydrogen bonds. The extent of ionic perturbation to the structure of water depends on the nature of…
Lithium-salt-based deep eutectic solvents, where the only cation is Li+, are promising candidates as electrolytes in electrochemical energy-storage devices like batteries. We have performed broadband dielectric spectroscopy on three such…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
In 2023, ultrafast pump-probe spectrocopy was used to record the solvation dynamics of a single Na$^+$ ion in a liquid helium droplet, atom-by-atom and with femtosecond time resolution [Albrechtsen \textit{et al., Nature}, 2023,…
Molecular ions that are generated by chemical reactions with trapped atomic ions can serve as an accessible testbed for developing molecular quantum technologies. On the other hand, they are also a hindrance to scaling up quantum computers…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
We present porous electrode theory for capacitive deionization (CDI) with electrodes containing nanoparticles that consist of a redox-active intercalation material. A geometry of a desalination cell is considered which consists of two…
The dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron spectroscopy has revealed that excitation of the…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…