相关论文: Molecular dynamics simulations of noble gas releas…

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…

Pre-solar meteoritic nanodiamond grains carry an array of isotopically distinct noble gas components and provide information on the history of nucleosynthesis, galactic mixing and the formation of the Solar system. In this paper, we develop…

The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…

Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly…

We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. Using this method, we investigate the formation of molecule-helium complexes in buffer-gas cooling…

The dynamics of active particles is of interest at many levels and is the focus of theoretical and experimental research. There have been many attempts to describe the dynamics of particles affected by random active forces in terms of an…

Observations and theory both suggest that star clusters form sub-virial (cool) with highly sub-structured distributions. We perform a large ensemble of N-body simulations of moderate-sized (N=1000) cool, fractal clusters to investigate…

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…

We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…

The detections of atomic hydrogen, heavy atoms and ions surrounding the extrasolar giant planet (EGP) HD209458b constrain the composition, temperature and density profiles in its upper atmosphere. Thus the observations provide guidance for…

We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position.…

Metallic hydrogen dominates the deep interiors of giant planets, where trace elements interact with dense quantum matter under extreme pressure. We investigate the thermodynamic stability of noble-gas impurities (He, Ne, Ar, Kr, Xe) in…

We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…

Glass-forming materials are characterized by an intermittent motion at the microscopic scale. Particles spend most of their time rattling within the cages formed by their neighbors, and seldom jump to a different cage. In molecular glass…

Langevin dynamics simulations are performed to investigate ejection dynamics of spherically confined flexible polymers through a pore. By varying the chain length $N$ and the initial volume fraction $\phi_0$ of the monomers, two scaling…

Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…

Planetary embryos form protoplanets via mutual collisions, which can lead to the development of magma oceans. During their solidification, large amounts of the mantles' volatile contents may be outgassed. The resulting H$_2$O/CO$_2$…

Motivated by the recent surge in interest concerning white dwarf (WD) planets, this work presents the first numerical exploration of WD-driven atmospheric escape, whereby the high-energy radiation from a hot/young WD can trigger the outflow…

The gas in galaxy clusters is heated by shock compression through accretion (outer shocks) and mergers (inner shocks). These processes additionally produce turbulence. To analyse the relation between the thermal and turbulent energies of…

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…