Related papers: Isotope effects in ice Ih: A path-integral simulat…
A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Presented results demonstrate that the liquids, bulk 3-methylpentane 3MP…
Gaseous H2O has been detected in several cold astrophysical environments, where the observed abundances cannot be explained by thermal desorption of H2O ice or by H2O gas phase formation. These observations hence suggest an efficient…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We use a suite of hydrodynamics simulations of the interstellar medium (ISM) within a galactic disk, which include radiative transfer, a non-equilibrium model of molecular hydrogen, and a realistic model for star formation and feedback, to…
The hydrodynamic state of the interstellar medium (ISM) heated and randomly stirred by supernovae (SNe) is investigated. We use a three-dimensional non-ideal hydrodynamic ISM model in a domain extending 0.5 x 0.5 kpc horizontally and 2 kpc…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Aims. The mobility of H atoms on the surface of interstellar dust grains at low temperature is still a matter of debate. In dense clouds, the hydrogenation of adsorbed species (i.e., CO), as well as the subsequent deuteration of the…
We review recent results on the nonlinear development of thermal instability in the context of the turbulent atomic interstellar medium (ISM). First, we pre- sent a brief summary of the linear theory, remarking that, in the atomic ISM, the…
Atomic hydrogen (HI) is a critical stepping stone in the gas evolution cycle of the interstellar medium (ISM) of the Milky Way. Hi traces both the cold, premolecular state before star formation and the warm, diffuse ISM before and after…
We report results of MD simulations of amorphous ice in the pressure range 0 - 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to…
We present a first principles molecular dynamics (FPMD) study of the interaction of low energy, positively charged, carbon (C+) projectiles with amorphous solid water clusters at 30 K. Reactions involving the carbon ion at an initial energy…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
The influence of the ion mass on filament propagation in the scrape-off layer of toroidal magnetised plasmas is analysed for various fusion relevant majority species, like hydrogen isotopes and helium, on the basis of a computational…
From high precision measurements of the complex dielectric constant of H2O ice, we identify the critical temperatures of the phase transition into and out of ice XI from ice Ih to occur at T_Ih-IX=58.9 K and T_IX-Ih=73.4 K. For D2O,…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Using dielectric spectroscopy and differential scanning calorimetry, we have performed a detailed investigation of the influence of water uptake on the translational and reorientational glassy dynamics in the typical ionic liquid…
This study provides the first comprehensive analysis of how ion mobility affects electron density and temperature in hypersonic flows. We compare two ion mobility models: one derived from Gupta-Yos cross-sections, and the other from swarm…