630 research outputs found
Molecular Dynamics Simulation of Heat-Conducting Near-Critical Fluids
Using molecular dynamics simulations, we study supercritical fluids near the
gas-liquid critical point under heat flow in two dimensions. We calculate the
steady-state temperature and density profiles. The resultant thermal
conductivity exhibits critical singularity in agreement with the mode-coupling
theory in two dimensions. We also calculate distributions of the momentum and
heat fluxes at fixed density. They indicate that liquid-like (entropy-poor)
clusters move toward the warmer boundary and gas-like (entropy-rich) regions
move toward the cooler boundary in a temperature gradient. This counterflow
results in critical enhancement of the thermal conductivity
Carbon superatom thin films
Assembling clusters on surfaces has emerged as a novel way to grow thin films
with targeted properties. In particular, it has been proposed from experimental
findings that fullerenes deposited on surfaces could give rise to thin films
retaining the bonding properties of the incident clusters. However the
microscopic structure of such films is still unclear. By performing quantum
molecular dynamics simulations, we show that C_28 fullerenes can be deposited
on a surface to form a thin film of nearly defect free molecules, which act as
carbon superatoms. Our findings help clarify the structure of disordered small
fullerene films and also support the recently proposed hyperdiamond model for
solid C_28.Comment: 13 pages, RevTeX, 2 figures available as black and white PostScript
files; color PostScript and/or gif files available upon reques
Heat conduction in 1D lattices with on-site potential
The process of heat conduction in one-dimensional lattice with on-site
potential is studied by means of numerical simulation. Using discrete
Frenkel-Kontorova, --4 and sinh-Gordon we demonstrate that contrary to
previously expressed opinions the sole anharmonicity of the on-site potential
is insufficient to ensure the normal heat conductivity in these systems. The
character of the heat conduction is determined by the spectrum of nonlinear
excitations peculiar for every given model and therefore depends on the
concrete potential shape and temperature of the lattice. The reason is that the
peculiarities of the nonlinear excitations and their interactions prescribe the
energy scattering mechanism in each model. For models sin-Gordon and --4
phonons are scattered at thermalized lattice of topological solitons; for
sinh-Gordon and --4 - models the phonons are scattered at localized
high-frequency breathers (in the case of --4 the scattering mechanism
switches with the growth of the temperature).Comment: 26 pages, 18 figure
Thermal transistor: Heat flux switching and modulating
Thermal transistor is an efficient heat control device which can act as a
heat switch as well as a heat modulator. In this paper, we study systematically
one-dimensional and two-dimensional thermal transistors. In particular, we show
how to improve significantly the efficiency of the one-dimensional thermal
transistor. The study is also extended to the design of two-dimensional thermal
transistor by coupling different anharmonic lattices such as the
Frenkel-Kontorova and the Fermi-Pasta-Ulam lattices. Analogy between anharmonic
lattices and single-walled carbon nanotube is drawn and possible experimental
realization with multi-walled nanotube is suggested.Comment: To appear in J. Phys. Soc. Jp
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Ossifying Parotid Carcinoma ex Pleomorphic Adenoma
We present a unique case of an extensively ossified carcinoma ex pleomorphic adenoma (CXPA) in a 76-year-old man with a five-year history of a slowly growing parotid mass. Fine-needle aspiration of the mass was nondiagnostic. A computed tomography (CT) scan of the lesion revealed a well-circumscribed mass with peripheral calcification. Initial pathological analysis suggested a benign parotid mass, but rigorous decalcification revealed noninvasive CXPA. The patient underwent complete resection of the mass and remained disease-free nine months later. Extensive ossification of a seemingly benign parotid mass may mask areas of carcinoma that may progress if left untreated
Stability of gold nanowires at large Au-Au separations
The unusual structural stability of gold nanowires at large separations of
gold atoms is explained from first-principles quantum mechanical calculations.
We show that undetected light atoms, in particular hydrogen, stabilize the
experimentally observed structures, which would be unstable in pure gold wires.
The enhanced cohesion is due to the partial charge transfer from gold to the
light atoms. This finding should resolve a long-standing controversy between
theoretical predictions and experimental observations.Comment: 7 pages, 3 figure
Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys
We report the results of ab initio molecular dynamics simulations of liquid
Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600
K, just above the melting point of GaAs. The liquid is predicted to be metallic
at all concentrations between x = 0.2 and x = 0.8, with a weak resistivity
maximum near x = 0.5, consistent with the Faber-Ziman expression. The
electronic density of states is finite at the Fermi energy for all
concentrations; there is, however, a significant pseudogap especially in the
As-rich samples. The Ga-rich density of states more closely resembles that of a
free-electron metal. The partial structure factors show only a weak indication
of chemical short-range order. There is also some residue of the covalent
bonding found in the solid, which shows up in the bond-angle distribution
functions of the liquid state. Finally, the atomic diffusion coefficients at
1600K are calculated to be 2.1 \times 10^{-4} cm^2/sec for Ga ions in
Ga_{0.8}As_{0.2} and 1.7 \times 10^{-4} cm^2/sec for As ions in
Ga_{0.2}As_{0.8}.Comment: 29 pages, 10 eps figures, accepted for publication in Phys. Rev.
Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated
using thermodynamic integration within the transition state theory. The results
are found to be in excellent agreement with the essentially exact values from
molecular-dynamics simulations. The activation energy and related entropy are
shown to be effectively independent of temperature, thus establishing the
validity of the Arrhenius law over a wide range of temperatures. Our study
demonstrates the equivalence of diffusion rates calculated using thermodynamic
integration within the transition state theory and direct molecular-dynamics
simulations.Comment: 4 pages (revtex), two figures (postscript
Controlling the energy flow in nonlinear lattices: a model for a thermal rectifier
We address the problem of heat conduction in 1-D nonlinear chains; we show
that, acting on the parameter which controls the strength of the on site
potential inside a segment of the chain, we induce a transition from conducting
to insulating behavior in the whole system. Quite remarkably, the same
transition can be observed by increasing the temperatures of the thermal baths
at both ends of the chain by the same amount. The control of heat conduction by
nonlinearity opens the possibility to propose new devices such as a thermal
rectifier.Comment: 4 pages with figures included. Phys. Rev. Lett., to be published
(Ref. [10] corrected
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