Related papers: Molecular hydrogen in silicon: A path-integral sim…
Ionic structure of high pressure, high temperature fluids is a challenging theoretical problem with applications to planetary interiors and fusion capsules. Here we report a multi-messenger platform using velocimetry and \textit{in situ}…
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…
Silicon, despite its abundance and high energy density, remains underexplored as a carbon-free fuel, with limited data available on its combustion characteristics. In this work, the combustion behaviour of silicon particles is examined…
Electron excitations at silicon and 3C-SiC surfaces caused by an intense femtosecond laser pulse can be calculated by solving the time-dependent density functional theory and the Maxwell's equation simultaneously. The energy absorption,…
We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer. If the colliding molecules are in different rotational…
New inelastic X-ray scattering experiments have been performed in liquid lithium at two different temperatures: T=475 K (slightly above the melting point) and 600 K. Taking advantage of the absence of any kinematical restriction and…
The deposition of one silicon monolayer on the silver (111) substrate in the temperature range 150-300$^\circ$C, gives rise to a mix of (4$\times$4), ($2\sqrt{3}\times 2\sqrt{3}$)R30$^\circ$ and ($\sqrt{13}\times\sqrt{13}$)R13.9$^\circ$…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The…
We model a one-dimensional shock-tube using smoothed particle hydrodynamics and investigate the consequences of having finite shock-width in numerical simulations. We investigate the cooling of gas during passage through the shock for…
We derive radial and vertical distributions of HI and H2 gas densities in our Galaxy by using the terminal velocity method. We calculate the molecular fraction (f_mol) defined as the ratio of the molecular hydrogen to total hydrogen gas…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…
Encapsulated atomic hydrogen in cube-shaped octa-silsesquioxane (POSS) cages of the Si$_8$O$_{12}$R$_8$ type (where R is an organic group) is the simplest alternative stable system to paramagnetic endohedral fullerenes (N@C$_{60}$ or…
Iodine (I$_2$) molecules embedded in He nanodroplets are aligned by a 160 ps long laser pulse. The highest degree of alignment, occurring at the peak of the pulse and quantified by $\langle \cos^2 \theta_{2D} \rangle$, is measured as a…
Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…