Related papers: Structural and dynamical characteristics of mesosc…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Structural and superfluid properties of para-Hydrogen clusters of size up to N=40 molecules, are studied at low temperature (0.5 K < T < 4 K) by Path Integral Monte Carlo simulations. The superfluid fraction displays an interesting,…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). It has been suggested by these experiments that the hydrated…
The formation of galaxy clusters in hierarchically clustering universes is investigated by means of high resolution N-body simulations. The simulations are performed using a newly developed multi-mass scheme which combines a PM code with a…
Electrical resistivity evolution during precipitation in Al-Sc alloys is modeled using cluster dynamics. This mesoscopic modeling has already been shown to correctly predict the time evolution of the precipitate size distribution. In this…
Inspired by the recent debate as to whether the proton drip-line nucleus 22Al demonstrates a halo structure in its ground state and in order to assess such a possibility, we have analyzed theoretical results obtained within the relativistic…
We have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…
Monodisperse granular flows often develop regions with hexagonal close packing of particles. We investigate this effect in a system of inelastic hard spheres driven from below by a "thermal" plate. Molecular dynamics simulations show, in a…
We report a measurement of cumulants and correlation functions of event-by-event proton multiplicity distributions from fixed-target Au+Au collisions at $\sqrt{s_{\rm NN}}$ = 3 GeV measured by the STAR experiment. Protons are identified…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
We present results of a theoretical study of para-hydrogen and ortho-deuterium clusters at low temperature (0.5 K < T < 3.5 K), based on Path Integral Monte Carlo simulations. Clusters of size up to N=21 para-hydrogen molecules are nearly…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K).…
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…
Gels in soft-matter systems are an important nonergodic state of matter. We study a colloid-polymer mixture which is quenched by increasing the polymer concentration, from a fluid to a gel. Using confocal microscopy, we study both the…