Related papers: Structure, hydrogen bond dynamics and phase transi…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
We study the structure and the dynamics in the formation of irreversible gels by means of molecular dynamics simulation of a model system where the gelation transition is due to the random percolation of permanent bonds between neighboring…
Dynamics of integrable systems, such as Tomonaga-Luttinger (TL) liquids, is deterministic, and the absence of stochastic thermalization processes provides unique characteristics, such as long-lived non-thermal metastable states with many…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
The elastic properties of granular hydrogels are commonly characterised under wet conditions, yet the influence of capillary interactions remains unclear. In practical applications, hydrogels operate in aqueous environments containing…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
The possibility of the formation of an electron-hole liquid in the type II heterostructures based on monolayers (bilayers) of transition metal dichalcogenides is considered. It is indicated that additional valleys in the conduction band,…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
The dynamics and thermodynamics of phase transition in hot nuclei are studied through experimental results on multifragmentation of heavy systems (A$geq$200) formed in central heavy ion collisions. Different signals indicative of a phase…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
The phase behaviour of room-temperature ionic liquids (ILs) confined in disordered porous media is studied using a theoretical approach that combines an extension of scaled particle theory, Wertheim's thermodynamic perturbation theory, and…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…
In this study we report on the results from emission $^{57}$Fe M${\"o}$ssbauer Spectroscopy experiments, using dilute $^{57}$Mn implantation into pristine (TiO$_2$) and hydrogenated anatase held at temperatures between 300-700 K. Results of…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…
The realization of green and economically friendly energy storage systems needs materials with outstanding properties. Future batteries based on Na as an abundant element take advantage of non-flammable ceramic electrolytes with very high…