Related papers: Interplay between the ionic and electronic density…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
Bulk properties of ionic liquid crystals are investigated using density functional theory. The liquid crystal molecules are represented by ellipsoidal particles with charges located in their center or at their tails. Attractive interactions…
We argue that there is a new liquid phase in the two-dimensional electron system in Si MOSFETs at low enough electron densities. The recently observed metal-insulator transition results as a crossover from the percolation transition of the…
Electronic and dielectric properties of vapor-phase grown MoS_{2} have been investigated in metal/MoS_{2}/silicon capacitor structures by capacitance-voltage and conductancevoltage techniques. Analytical methods confirm the MoS_{2} layered…
We examine sedimentation density profiles of star polymer solutions as an example of colloidal systems in sedimentation equilibrium which exhibit reentrant melting in their bulk phase diagram. Phase transitions between a fluid and a fluid…
The evolution of the interface between two ideal dielectric liquids in a strong vertical electric field is studied. It is found that a particular flow regime, for which the velocity potential and the electric field potential are linearly…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
Antiferroelectric liquid crystals can be considered as a promising alternative to nematic mixtures in the area of microdisplays. Switching behaviour of the molecules has been modelled as two adjacent smectic layers. However, some studies…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
Surface waves on liquids act as a dynamical phase grating for incident light. In this article, we revisit the classical method of probing such waves (wavelengths of the order of mm) as well as inherent properties of liquids and liquid films…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
We investigate the liquid-vapor interface of the restricted primitive model (RPM) for an ionic fluid using a density-functional approximation based on correlation functions of the homogeneous fluid as obtained from the mean-spherical…