Related papers: Ab-initio simulation of high-temperature liquid se…
Measuring inelastic rates with partial wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent experiment Perreault et al. [1] studied collisional relaxation of excited HD molecules in…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal line 1150~K, which is above the minimum of the melting line.…
We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO_2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…
Recent high resolution experiments show a strong peak at Q = 1.9 Ang^{-1} in liquid helium's dynamic structure factor that exhibits a singular dependence on temperature. The theoretical situation is briefly reviewed, and the comment is made…
This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF$_6$][P$_{1,2,2,4}$], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and light harvesting devices. In this work we present a molecular…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
The finite temperature behavior of small Silicon (Si$_{10}$, Si$_{15}$, and Si$_{20}$) and Tin (Sn$_{10}$ and Sn$_{20}$) clusters is studied using isokinetic Born-Oppenheimer molecular dynamics. The lowest equilibrium structures of all the…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…