Related papers: A phenomenological model for interstitial hydrogen…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…
We have investigated the adsorption and desorption of helium near its liquid-vapor critical point in silica aerogels with porosities between 95% and 98%. We used a capacitive measurement technique which allowed us to probe the helium…
We examine the reversible adsorption of spherical solutes on a random site surface in which the adsorption sites are uniformly and randomly distributed on a substrate. Each site can be occupied by one solute provided that the nearest…
The assessment of neutrino absolute mass scale is still a crucial challenge in today particle physics and cosmology. Beta or electron capture spectrum end-point study is currently the only experimental method which can provide a model…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
We have developed a method to calculate the hydration of hydrophobic solutes by the fundamental measure theory. This method allows us to carry out calculations of the density profile and the hydration energy for hydrophobic molecules. An…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…
We describe a set-up for studying adsorption of helium in silica aerogels, where the adsorbed amount is easily and precisely controlled by varying the temperature of a gas reservoir between 80 K and 180 K. We present validation experiments…
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
The standard solution of the Schroedinger equation for the hydrogen atom is analyzed. Comparing with the recently established internal properties of electrons it is found, that these solutions cannot be seen as physically valid states of…
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…
The role of electron captures by nuclei in the shallow heating of magnetars is further investigated using both nuclear measurements and the theoretical atomic mass table HFB-27. Starting from the composition of the outer crust in full…
We have reviewed the chemistry and cooling behaviour of low-density (n<10^4 cm^-3) primordial gas and devised a cooling model wich involves 19 collisional and 9 radiative processes and is applicable for temperatures in the range (1 K < T <…
Physical properties of the tiny scale structures in the cold neutral medium (CNM) of galaxies is a long-standing puzzle. Only a few lines of sights in our Galaxy have been studies with mixed results on the scale-invariant properties of such…
The absorption by neutral hydrogen in the intergalactic medium (IGM) produces the Ly$\alpha$ forest in the spectra of quasars. The Ly$\alpha$ forest absorbers have a broad distribution of neutral hydrogen column density $N_{\rm HI}$ and…