Thermodynamics of the harmonic oscillator using coherent states

The ongoing discussion whether thermodynamic properties can be extracted from a (possibly approximate) quantum mechanical time evolution using time averages is fed with an instructive example. It is shown for the harmonic oscillator how the Hilbert space or an appropriately defined phase space must be populated in terms of coherent states in order to obtain the quantum result respectively the classical one.Comment: 6 pages, 2 postscript figures, uses 'epsfig.sty'. Submitted to Europhysics Letters. Introduction changed and references added for the revised version. More information available at http://obelix.physik.uni-osnabrueck.de/~schnack

Rigidity of Orientationally Ordered Domains of Short Chain Molecules

By molecular dynamics simulation, discovered is a strange rigid-like nature for a hexagonally packed domain of short chain molecules. In spite of the non-bonded short-range interaction potential (Lennard-Jones potential) among chain molecules, the packed domain gives rise to a resultant global moment of inertia. Accordingly, as two domains encounter obliquely, they rotate so as to be parallel to each other keeping their overall structures as if they were rigid bodies.Comment: 7 pages, 5 figures, and 2 table

Predicting crystal structures: the Parrinello-Rahman method revisited

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell as collective variables. In the space of these variables we define a metadynamics that drives the system away from the local minimum towards a new crystal structure. In contrast to the Parrinello-Rahman method our approach shows no hysteresis and crystal structure transformations can occur at the equilibrium pressure. We illustrate the power of the method by studying the pressure-induced diamond to simple hexagonal phase transition in a model of silicon.Comment: 5 pages, 2 Postscript figures, submitte

Nonequilibrium Microscopic Distribution of Thermal Current in Particle Systems

A nonequilibrium distribution function of microscopic thermal current is studied by a direct numerical simulation in a thermal conducting steady state of particle systems. Two characteristic temperatures of the thermal current are investigated on the basis of the distribution. It is confirmed that the temperature depends on the current direction; Parallel temperature to the heat-flux is higher than antiparallel one. The difference between the parallel temperature and the antiparallel one is proportional to a macroscopic temperature gradient.Comment: 4 page

Hydration of methanol in water. A DFT-based molecular dynamics study

We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain almost unchanged by the presence of the methanol, confirming the observation from recent experimental structural data for dilute solutions. We also see, in accordance with this experimental work, a distinct shell of water molecules that consists of about 15 molecules. We found no evidence for a strong tangential ordering of the water molecules in the first hydration shell.Comment: 5 pages, 3 figures, submitted to Chemical Physics Letter

An extended-phase-space dynamics for the generalized nonextensive thermostatistics

We apply a variant of the Nose-Hoover thermostat to derive the Hamiltonian of a nonextensive system that is compatible with the canonical ensemble of the generalized thermostatistics of Tsallis. This microdynamical approach provides a deterministic connection between the generalized nonextensive entropy and power law behavior. For the case of a simple one-dimensional harmonic oscillator, we confirm by numerical simulation of the dynamics that the distribution of energy H follows precisely the canonical q-statistics for different values of the parameter q. The approach is further tested for classical many-particle systems by means of molecular dynamics simulations. The results indicate that the intrinsic nonlinear features of the nonextensive formalism are capable to generate energy fluctuations that obey anomalous probability laws. For q<1 a broad distribution of energy is observed, while for q>1 the resulting distribution is confined to a compact support.Comment: 4 pages, 5 figure

Crystallization of a classical two-dimensional electron system: Positional and orientational orders

Crystallization of a classical two-dimensional one-component plasma (electrons interacting with the Coulomb repulsion in a uniform neutralizing positive background) is investigated with a molecular dynamics simulation. The positional and the orientational correlation functions are calculated for the first time. We have found an indication that the solid phase has a quasi-long-range (power-law) positional order along with a long-range orientational order. This indicates that, although the long-range Coulomb interaction is outside the scope of Mermin's theorem, the absence of ordinary crystalline order at finite temperatures applies to the electron system as well. The `hexatic' phase, which is predicted between the liquid and the solid phases by the Kosterlitz-Thouless-Halperin-Nelson-Young theory, is also discussed.Comment: 3 pages, 4 figures; Corrected typos; Double columne

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

Revisiting the role of magnetic field fluctuations in nonadiabatic acceleration of ions during dipolarization

Using energetic (9–212 keV/e) ion flux data obtained by the Geotail spacecraft, Ono et al. (2009) statistically examined changes in the energy density of H+ and O+ ions in the near-Earth plasma sheet during substorm-associated dipolarization. They found that ions are nonadiabatically accelerated by the electric field induced by the magnetic field fluctuations whose frequencies are close to their gyrofrequencies. The present paper revisits this result and finds it still holds

Divergent Thermal Conductivity in Three-dimensional Nonlinear lattices

Heat conduction in three-dimensional nonlinear lattices is investigated using a particle dynamics simulation. The system is a simple three-dimensional extension of the Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) nonlinear lattices, in which the interparticle potential has a biquadratic term together with a harmonic term. The system size is $L\times L\times 2L$, and the heat is made to flow in the $2L$ direction the Nose-Hoover method. Although a linear temperature profile is realized, the ratio of enerfy flux to temperature gradient shows logarithmic divergence with $L$. The autocorrelation function of energy flux $C(t)$ is observed to show power-law decay as $t^{-0.98\pm 0,25}$, which is slower than the decay in conventional momentum-cnserving three-dimensional systems ($t^{-3/2}$). Similar behavior is also observed in the four dimensional system.Comment: 4 pages, 5 figures. Accepted for publication in J. Phys. Soc. Japan Letter