Related papers: Atomic evolution of hydrogen intercalation wave dy…
The structure of steady plane-parallel radiative shock waves propagating through the hydrogen gas undergoing partial ionization and excitation of bound atomic states is investigated in terms of the self-consistent solution of the equations…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
We study the effect of decoherence on the sub-Planck scale structures of the vibrational wave packet of a molecule. The time evolution of these wave packets is investigated under the influence of a photonic or phononic environment. We…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
We investigate the energy cascade in wall-bounded turbulence by analysing the interscale transfer between streamwise and spanwise length scales in periodic channels. This transfer originates from the nonlinear interactions in the advective…
The system of electrons trapped in vacuum above the liquid helium surface displays the highest mobilities known in condensed matter physics. We provide a brief summary of the experimental and theoretical results obtained for this system. We…
The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
We introduce a general formalism to analyze nucleation phenomena in inhomogeneous media which considers the influence of the metastable phase, which is treated as a heat bath in which clusters are embedded, in the dynamics of the nucleation…
Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…
Controlling the motion of nano and microscale objects in a fluid environment is a key factor in designing optimized tiny machines that perform mechanical tasks such as transport of drugs or genetic material in cells, fluid mixing to…
The mid-infrared heating of interfacial water with different initial temperatures is studied using non-equilibrium molecular dynamics simulation. It is found that under the irradiation of a pulse at 3360-3380 $cm^{-1}$ the two-dimensional…
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic holography. However, dispersion interactions, such as the…
The interaction of high-energy electrons and X-ray photons with soft semiconductors such as halide perovskites is essential for the characterisation and understanding of these optoelectronic materials. Using nano-probe diffraction…
The quasicontinuum method was originally introduced to bridge across length scales -- from atomistics to significantly larger continuum scales -- thus overcoming a key limitation of classical atomic-scale simulation techniques while solely…
The thermodynamical properties of heterogeneous DNA sequences are computed by path integral techniques applied to a nonlinear model Hamiltonian. The base pairs relative displacements are interpreted as time dependent paths whose amplitudes…