Related papers: Orientational melting of two-shell carbon nanopart…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Temperature and angular momentum dependence of the quadrupole deformation is studied in the middle of the sd-shell for 28Si and 27Si isotopes using the spherical shell model approach. The shell model calculations have been performed using…
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…
C$_2$H is one of the first radicals to be detected in the interstellar medium. Its higher rotational transitions have recently become available with the Herschel Space Observatory. We aim to constrain the physical parameters of the C$_2$H…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
We predict that it is possible to cool rotational, vibrational and translational degrees of freedom of molecules by coupling a molecular dipole transition to an optical cavity. The dynamics is numerically simulated for a realistic set of…
A switching-off process very similar to those in real high-voltage self-blast circuit-breakers is emulated in a model chamber to study the arc properties by optical emission spectroscopy. The arc is operated in a chamber filled with SF$_6$…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
The radiation chemistry and physics of solid N2O have been increasingly studied due to its potential presence on the surfaces of cold, outer Solar System bodies. However, to date, no study has investigated systematically the influence of…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. The discrete summation of phonon states and its corresponding integration form as an approximation for a nano-particle or for a bulk system have been…
X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…
The static path approximation to the path integral representation of partition function provides a natural microscopic basis to deal with thermal fluctuations around mean field configurations. Using this approach for one-dimensional…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
The dependence of the interwall conductance on distance between walls and relative positions of walls are calculated at the low voltage by Bardeen method for (n,n)@(2n,2n) double-walled carbon nanotubes (DWCNTs) with n = 5, 6, ..., 10. The…
Nonchiral single wall carbon nanotubes with an "armchair" wrapping are theoretically predicted to be conducting, and high purity samples consisting predominantly of these tubes exhibit metallic behavior with an intrinsic resistivity which…
The thermal conductivity of some orientational glasses of protonated C2H5OH and deuterated C2D5OD ethanol, cyclic substances (cyclohexanol C6H11OH, cyanocyclohexane C6H11CN, cyclohexene C6H10), and freon 112 (CFCl2)2 have been analyzed in…
A simple model for the angular dependent interaction between C_60 molecules on the face-centered cubic lattice is proposed. The bifurcations of the solutions of the nonlinear integral equations for orientational distribution functions in…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
The force and torque on a Janus sphere moving in a rarefied gas with a thermal gradient are calculated. The regime of large Knudsen number is considered, with the momenta of impinging gas molecules either obtained from a Chapman-Enskog…