Related papers: Melting of sodium clusters
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
Thermodynamics of clusterized matter is studied in the framework of statistical models with non-interacting cluster degrees of freedom. At variance with the analytical Fisher model, exact Metropolis simulation results indicate that the…
A general theory for the melting of two dimensional solids explaining the universal and non-universal properties is an open problem up to date. Although the celebrated KTHNY theory have been able to predict the critical properties of the…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
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…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
Most studies on melting under confinement focus only on the solid and liquid melt phases. Despite of its ubiquity, contributions from the capillary interface (liquid / vapor interface) are often neglected. In this study the melting behavior…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
Within the micro-canonical ensemble phase transitions of first order can be identified without invoking the thermodynamic limit. We show for the liquid-gas transition of sodium, potassium, and iron at normal pressure that the transition…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
Star cluster formation in giant molecular clouds involves the local collapse of the cloud into small gas-rich subclusters, which can then subsequently collide and merge to build up the final star cluster(s). In this paper, we simulate…
We compare the percolation loci for chemical clusters with the liquid-solid transition in the temperature-density phase diagram. Chemical clusters are defined as sets of particles connected through particle-particle bonds that last for a…
In contrast to three-dimensional (3D) crystals that melt via a first-order transition, two-dimensional (2D) crystals can exhibit various melting scenarios under different temperatures, pressures, and particle interactions, particularly when…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
We investigate nuclear matter at finite temperature and density, including the formation of light clusters up to the alpha particle The novel feature of this work is to include the formation of clusters as well as their dissolution due to…
The interplay between magic number stabilities and superfluidity of small para-hydrogen clusters with sizes $N = 5$ to 40 and temperatures $0.5 K \leq T \leq 4.5 $K is explored with classical and quantum Path Integral Monte Carlo…
Recent reports of the melting curve of sodium at high pressure have shown that it has a very steep descent after a maximum of around 1000K at 31 GPa. This is not due to a phase transition. According to the Lindemann criterion, this…
Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…