Related papers: Molecular Dynamics Simulations of the O2- Ion Mobi…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
A new analysis and new Molecular Dynamics (MD) simulations of the measurements of the mobility $\mu_{i}$ of O$_{2}^{-} $ ions in dense supercritical Ar gas are reported. $\mu_{i}$ shows a marked dependence on the distance from the critical…
We report data of the O2- ion mobility in neon gas over broad density and temperature ranges along with its theoretical description in terms of the thermodynamic, free volume model that has successfully been adopted for the interpretation…
We report experimental data of the mobility of O\(_2^-\) ions in argon gas as a function of the density in the temperature range between \(180\,\mbox{K}\le T\le 300\,\mbox{K}\). At the intermediate, though fairly large, densities of the…
We report new measurements of the mobility \(\mu\) of O$_{2}^{-}$ ions in supercritical neon in the range $45\,\mathrm{K}\le T\le 334\,\mathrm{K}$ for number density $N\ge 0.5\,$nm$^{-3}.$ We rationalize the experimental data of all…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
The drift mobility of the negative oxygen ion in dense Argon gas near the liquid-vapor critical point has been measured as a function of the density. Near the critical temperature the zero-field density-normalized ion mobility shows a deep…
We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Experimental studies of electron mobilities in Neon as a function of the gas density have persistently shown mobilities up to an order of magnitude smaller than expected and predicted. A previously ignored mechanism (gas in--homogeneity…
We report the results of the experiment aimed at measuring the mobility of O2- ions in dense argon gas in the temperature range 180 K < T < 300 K. We show that an adequate theoretical description of the data is obtained by using the…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
This review discusses the dynamics of negative ion reactions with neutral molecules in the gas phase. Most anion-molecule reactions proceed via a qualitatively different interaction potential than cationic or neutral reactions. It has been…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
We study the transport and the relaxation properties of a molecular supercooled liquid by molecular-dynamics numerical simulations. The focus is on the translational motion. Jump motion is detected. At lower temperature the Stokes-Einstein…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…