Related papers: Computer simulation study of nanoscale size parahy…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
Molecular Dynamics (MD) computer simulations are utilized to better understand the escape of neon from small (N=5) endohedral Ne@C60 clusters. Multiple runs at various temperatures are used to increase the reliability of our statistics. The…
Extensive Monte Carlo simulations of bulk liquid para-hydrogen at a temperature T=16.5 K have been carried out using the continuous-space Worm Algorithm. Results for the momentum distribution, as well as for the kinetic energy per particle…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
A recent claim of possible superfluid behaviour of parahydrogen films intercalated within a crystalline matrix of Na atoms is examined. Quantum Monte Carlo simulations at finite temperature yield strong numerical evidence that the system…
Displacements of atoms and molecules away from lattice sites in helium and parahydrogen solids at low temperature have been studied by means of Quantum Monte Carlo simulations. In the bcc phases of He-3 and He-4, atomic displacements are…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
First principle computer simulations of a thin parahydrogen film adsorbed on a silica substrate at low temperature (below 6 K) yield no evidence that the top layer is liquid and/or in the proximity of a superfluid transition, as claimed in…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
Metastable liquid mixtures of parahydrogen and orthodeuterium are studied theoretically by means of computer simulations. No reduced propensity of the mixture to undergo crystallization is observed, compared to that of pure liquid…
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…
It is shown by computer simulations that superfluid {\it para}-hydrogen clusters of more than 22 molecules can be turned insulating and "solidlike" by the replacement of as few as one or two molecules, with ones of the heavier {\it…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
The paper is concerned with the interpretation of many experiments that have been reported recently on the production of quantum turbulence by oscillating spheres, wires and grids in both 4He and 3He-B at temperatures so low that there is a…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
We have performed quantum Monte Carlo simulations measuring the finite size and temperature superfluid response of helium-4 to the linear and rotational motion of the walls of a nanopore. Within the two-fluid model, the portion of the…
Structure and superfluid response of nanoscale size helium-four clusters enclosed in spherical cavities are studied by computer simulations. The curved surface causes the formation of well-defined concentric shells, thus imparting to the…
We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…