相关论文: Can Small Free Methane Clusters Exhibit Phase-like…

We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…

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…

We study the effects of long range interactions on the phases observed in cohesive granular materials. At high vibration amplitudes, a gas of magnetized particles is observed with velocity distributions similar to non-magnetized particles.…

We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…

The melting of 2D dust clusters caused by one additional particle in the lower layer has experimentally been observed to undergo a two-step transition, which divides the phase of the cluster into three stages. The first transition is a jump…

In this paper, we study a two-dimensional model for the growth of molecular clusters in superfluid helium at low temperature. In the model, particles of diameter a follow random ballistic moves of length \delta = a-256a. Upon attachment on…

The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and compared to previous theoretical results on…

A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…

Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…

Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…

The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with…

Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data…

The possible formation of a "cluster molecule" (C20)2 from two single C20 fullerenes is studied by the tight-binding method. Several (C20)2 isomers in which C20 fullerenes are bound by strong covalent forces and retain their identity are…

Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…

Using a Becker-D\"oring type model including cluster incorporation, we study the possibility of conversion of stable crystals to metastable crystals in a solution by a periodic change of temperature. At low temperature, both stable and…

We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…

We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…

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…

The features of the emissions of light particles ($LP$), charged particles ($CP$), intermediate mass fragments ($IMF$) and the largest fragment ($MAX$) are investigated for $^{129}Xe$ as functions of temperature and "freeze-out" density in…

On Titan, methane (CH4) and ethane (C2H6) are the dominant species found in the lakes and seas. In this study, we have combined laboratory work and modeling to refine the methane-ethane binary phase diagram at low temperatures and probe how…