Related papers: Ab initio molecular dynamics study of liquid metha…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio $\mu$ [Jansen \emph{et al.} Phys. Rev. Lett. \textbf{106}, 100801 (2011)]. The high sensitivity of methanol originates…
A novel density functional, which accounts correctly for the equation of state, the static response function and the phonon-roton dispersion in bulk liquid helium, is used to predict static and dynamic properties of helium droplets. The…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
The advent of liquid $\mu$-jet setups as proposed by Faubel and Winter in conjunction with X-ray Photoemission Spectroscopy (XPS) has opened up a large variety of experimental possibilities in the field of atomic and molecular physics. In…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
With the help of molecular dynamics simulations we study an ensemble of active dumbbells in purely repulsive interaction. We derive the phase diagram in the density-activity plane and we characterise the various phases with liquid, hexatic…
We present a study of the dynamics and structural changes for trans-1,2-dichloroethylene between high and low density liquids using neutron scattering techniques (diffraction, small angle neutron scattering and time of flight spectroscopy)…
A two-phase two-component model is formulated for the advective-diffusive transport of methane in liquid phase through sediment with the accompanying formation and dissolution of methane hydrate. This free-boundary problem has a unique…
We present a molecular dynamics study of the collective dynamics of a flexible model for the fragile glass-former orthoterphenyl [ S. Mossa, R. Di leonardo, G. Ruocco, and M. Sampoli, Phys. Rev. E 62, 612 (2000)]. We study the behavior of…
Evaporation of multicomponent droplets is important in a wide range of applications, albeit complex, and requires a careful investigation. We experimentally and numerically investigate the evaporation characteristics of spherical,…
An alcohol (pentanol) droplet exhibits spontaneous agitation on an aqueous solution, driven by a solutal Marangoni effect. We found that the droplet's mode of motion is controlled by its volume. A droplet with a volume of less than $0.1…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
We have examined methanol emission from Orion KL with of the {\em Herschel}/HIFI instrument, and detected two methanol bands centered at 524 GHz and 1061 GHz. The 524 GHz methanol band (observed in HIFI band 1a) is dominated by the isolated…
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk liquid. While useful for a wide variety of applications,…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
The effective pair potentials of liquid nickel have been derived by means of the inverse self-consistent method from the experimental diffraction data. The potentials provide highly accurate coincidence of experimental and simulated…