Related papers: Are Room Temperature Ionic Liquids Dilute Electrol…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
We describe a simple approach to the problem of incorporating the response time of an atom or ion being Doppler-cooled into the theory of the cooling process. The system being cooled does not in general respond instantly to the changing…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
Electron confinement within a small volume is intriguing as a realization of the particle-in-a-box system, which appears in every quantum mechanics textbook. While the electron confinement is readily imaginable in solid-state systems, it…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies to larger cluster sizes would give the single ion absolute…
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…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
A new approach to thermodynamics of simple fluids is presented. The partition function is first expressed in the reciprocal space, it is argued that the links (p,q) between 2 molecules can reasonably in the thermodynamical limit be…
Ionic liquids (ILs) are salts that are liquid close to room temperature. Their possible applications are numerous, e.g., as solvents for green chemistry in various electrochemical devices, and even for such "exotic" purposes as…
It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap. The method relies on…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…
The charge states of ions in dense plasmas fluctuate due to collisional ionization and recombination. Here we show how, by modifying the ion interaction potential, these fluctuations can mediate energy exchange between the plasma electrons…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
We study a system of nonlinear partial differential equations modeling the electrokinetics of a nematic electrolyte material consisting of various ion species suspended in a nematic liquid crystal within a bounded domain in two or three…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
We analyse the dynamics of different routes to collapse of a constrained polyelectrolyte gel in contact with an ionic bath. The evolution of the gel is described by a model that incorporates non-linear elasticity, Stefan-Maxwell diffusion…