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

Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…

The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employs an explicit electronic kinetic energy functional of the…

The effects of density dependence of the symmetry energy on the collective modes and dynamical instabilities of cold and warm nuclear and stellar matter are studied in the framework of relativistic mean-field hadron models. The existence of…

Cathodoluminescence VUV spectra of free pure nitrogen clusters produced by condensation of gas mixtures in supersonic jets expanding into vacuum were studied. The clusters were of icosahedral structure, as evidenced by our electron…

The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…

Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…

Physicochemical properties of solid methane exposed to ionizing radiation have attracted significant interest in recent years. Here we present new trends in the study of radiation effects in solid methane. We particularly focus on…

Direct atomically resolved observation of dynamics deep in the glassy regime has proved elusive for atomic and molecular glasses. Studies below the glass transition temperature Tg are especially rare due to long waiting times required to…

At 300 K, Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides crystallize sequentially with increasing H concentration in various structures related to a lowering of the cubic MgCu$_{2}$ type structure of the parent alloy: cubic C1, monoclinic M1,…

Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…

First-order phase transition in a highly correlated electron system can manifest as a dynamic phenomenon. The presence of multiple domains of the coexisting phases average out the dynamical effects making it nearly impossible to predict the…

A muonium hydride molecule is a bound state of muonium and hydrogen atoms. It has half the mass of a parahydrogen molecule and very similar electronic properties in its ground state. The phase diagram of an assembly of such particles is…

In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…

The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…

Pre-existing density of states for a Quark-Gluon Phase, based on Thomas-Fermi and Bethe mode, is expanded by incorporation of new variables. Results from recent study indicate that perturbations in the form of a finite non-zero chemical…

The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…

We have taken K-band spectra covering 7 cooling flow clusters. The spectra show many of the 1-0S transitions of molecular Hydrogen, as well as some of the higher vibrational transitions, and some lines of ionized Hydrogen. The line ratios…

In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…

At low temperature a thermodynamic system undergoes a phase transition when a physical parameter passes through a singularity point of the free energy, corresponding to formation of a new order. At high temperature the thermal fluctuations…

This letter investigates the molecular dynamics of inelastic disks without external forcing. By introducing a new observation frame with a rescaled time, we observe the virtual steady states converted from asymptotic energy dissipation…