Related papers: High-density amorphous ice: A path-integral simula…
{It has recently been proposed that giant molecular complexes form at the sites where streams of diffuse warm atomic gas collide at transonic velocities.} {We study the global statistics of molecular clouds formed by large scale colliding…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Ice naturally forms in the disordered or ``amorphous'' state when accreted from vapor at temperatures and pressures found in the interstellar medium and in the frigid, low density outer regions of the Sun's protoplanetary disk. It is…
Low-temperature properties of crystalline solids can be understood using harmonic perturbations around a perfect lattice, as in Debye's theory. Low-temperature properties of amorphous solids, however, strongly depart from such descriptions,…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
We experimentally investigate the statistical behaviour of a model two-dimensional granular system undergoing stationary sedimentation. Buoyant cylindrical particles are rotated in liquid-filled drum, thus confined in a harmonic centripetal…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…
This study uses classical molecular dynamics to simulate infinite nuclear matter and study the effect of isospin asymmetry on bulk properties such as energy per nucleon, pressure, saturation density, compressibility and symmetry energy. 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…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
We use extensive first-principles quantum mechanical calculations to show that, although the static lattice and harmonic vibrational energies are almost identical, the anharmonic vibrational energy of hexagonal ice is significantly lower…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
We study the expansion of a strongly coupled, non-neutral, and cylindrically arranged ion plasma into the vacuum. The plasma is made from cold rubidium atoms in a magneto-optical trap (MOT) and is formed via ultraviolet photoionization.…