Towards More Accurate Molecular Dynamics Calculation of Thermal Conductivity. Case Study: GaN Bulk Crystals

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct non-equilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte-Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185 $\rm{W/K \cdot m}$ at 300 K, 102 $\rm{W/K \cdot m}$ at 500 K, and 74 $\rm{W/K \cdot m}$ at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10 $\rm{W/K \cdot m}$, 5 $\rm{W/K \cdot m}$, and 15 $\rm{W/K \cdot m}$ at 300 K, 500 K, and 800 K respectively

The equivalence of numbers: The social value of avoiding health decline: An experimental web-based study

BACKGROUND: Health economic analysis aimed at informing policy makers and supporting resource allocation decisions has to evaluate not only improvements in health but also avoided decline. Little is known however, whether the "direction" in which changes in health are experienced is important for the public in prioritizing among patients. This experimental study investigates the social value people place on avoiding (further) health decline when directly compared to curative treatments in resource allocation decisions. METHODS: 127 individuals completed an interactive survey that was published in the World Wide Web. They were confronted with a standard gamble (SG) and three person trade-off tasks, either comparing improvements in health (PTO-Up), avoided decline (PTO-Down), or both, contrasting health changes of equal magnitude differing in the direction in which they are experienced (PTO-WAD). Finally, a direct priority ranking of various interventions was obtained. RESULTS: Participants strongly prioritized improving patients' health rather than avoiding decline. The mean substitution rate between health improvements and avoided decline (WAD) ranged between 0.47 and 0.64 dependent on the intervention. Weighting PTO values according to the direction in which changes in health are experienced improved their accuracy in predicting a direct prioritization ranking. Health state utilities obtained by the standard gamble method seem not to reflect social values in resource allocation contexts. CONCLUSION: Results suggest that the utility of being cured of a given health state might not be a good approximation for the societal value of avoiding this health state, especially in cases of competition between preventive and curative interventions

High resolution radio study of the Pulsar Wind Nebula within the Supernova Remnant G0.9+0.1

We have conducted a radio study at 3.6, 6 and 20 cm using ATCA and VLA and reprocessed XMM-Newton and Chandra data of the pulsar wind nebula (PWN) in the supernova remnant (SNR) G0.9+0.1. The new observations revealed that the morphology and symmetry suggested by Chandra observations (torus and jet-like features) are basically preserved in the radio range in spite of the rich structure observed in the radio emission of this PWN, including several arcs, bright knots, extensions and filaments. The reprocessed X-ray images show for the first time that the X-ray plasma fills almost the same volume as the radio PWN. Notably the X-ray maximum does not coincide with the radio maximum and the neutron star candidate CXOU J174722.8-280915 lies within a small depression in the radio emission. From the new radio data we have refined the flux density estimates, obtaining S(PWN) ~ 1.57 Jy, almost constant between 3.6 and 20 cm. For the whole SNR (compact core and shell), a flux density S(at 20 cm)= 11.5 Jy was estimated. Based on the new and the existing 90 cm flux density estimates, we derived alpha(PWN)=-0.18+/-0.04 and alpha(shell)=-0.68+/- 0.07. From the combination of the radio data with X-ray data, a spectral break is found near nu ~ 2.4 x 10^(12) Hz. The total radio PWN luminosity is L(radio)=1.2 x 10^(35) erg s^(-1) when a distance of 8.5 kpc is adopted. By assuming equipartition between particle and magnetic energies, we estimate a nebular magnetic field B = 56 muG. The associated particle energy turns out to be U(part)=5 x 10^(47) erg and the magnetic energy U(mag)=2 x 10^(47) erg. Based on an empirical relation between X-ray luminosity and pulsar energy loss rate, and the comparison with the calculated total energy, a lower limit of 1100 yr is derived for the age of this PWN.Comment: 10 pages,8 figures, accepted for publication in A&A, June 13 200

On the fluctuations of jamming coverage upon random sequential adsorption on homogeneous and heterogeneous media

The fluctuations of the jamming coverage upon Random Sequential Adsorption (RSA) are studied using both analytical and numerical techniques. Our main result shows that these fluctuations (characterized by $\sigma_{\theta_J}$) decay with the lattice size according to the power-law $\sigma_{\theta_J} \propto L^{-1/ \nu}$. The exponent $\nu$ depends on the dimensionality $D$ of the substrate and the fractal dimension of the set where the RSA process actually takes place ($d_f$) according to $\nu = 2 / (2D - d_f)$.This theoretical result is confirmed by means of extensive numerical simulations applied to the RSA of dimers on homogeneous and stochastic fractal substrates. Furthermore, our predictions are in excellent agreement with different previous numerical results. It is also shown that, studying correlated stochastic processes, one can define various fluctuating quantities designed to capture either the underlying physics of individual processes or that of the whole system. So, subtle differences in the definitions may lead to dramatically different physical interpretations of the results. Here, this statement is demonstrated for the case of RSA of dimers on binary alloys.Comment: 20 pages, 8 figure

Evidence for a Weak Galactic Center Magnetic Field from Diffuse Low Frequency Nonthermal Radio Emission

New low-frequency 74 and 330 MHz observations of the Galactic center (GC) region reveal the presence of a large-scale (6\arcdeg\times 2\arcdeg) diffuse source of nonthermal synchrotron emission. A minimum energy analysis of this emission yields a total energy of $\sim (\phi^{4/7}f^{3/7})\times 10^{52}$ ergs and a magnetic field strength of $\sim 6(\phi/f)^{2/7}$ \muG (where $\phi$ is the proton to electron energy ratio and $f$ is the filling factor of the synchrotron emitting gas). The equipartition particle energy density is $1.2(\phi/f)^{2/7}$ \evcm, a value consistent with cosmic-ray data. However, the derived magnetic field is several orders of magnitude below the 1 mG field commonly invoked for the GC. With this field the source can be maintained with the SN rate inferred from the GC star formation. Furthermore, a strong magnetic field implies an abnormally low GC cosmic-ray energy density. We conclude that the mean magnetic field in the GC region must be weak, of order 10 \muG (at least on size scales \ga 125\arcsec).Comment: 12 pages, 1 JPEG figure, uses aastex.sty; Accepted for publication, ApJL (2005, published

Electromechanics of charge shuttling in dissipative nanostructures

We investigate the current-voltage (IV) characteristics of a model single-electron transistor where mechanical motion, subject to strong dissipation, of a small metallic grain is possible. The system is studied both by using Monte Carlo simulations and by using an analytical approach. We show that electromechanical coupling results in a highly nonlinear IV-curve. For voltages above the Coulomb blockade threshold, two distinct regimes of charge transfer occur: At low voltages the system behave as a static asymmetric double junction and tunneling is the dominating charge transfer mechanism. At higher voltages an abrupt transition to a new shuttle regime appears, where the grain performs an oscillatory motion back and forth between the leads. In this regime the current is mainly mediated by charges that are carried on the grain as it moves from one lead to the other.Comment: 8 pages, 10 figures, final version to be published in PR

Measuring the mean and scatter of the X-ray luminosity -- optical richness relation for maxBCG galaxy clusters

Determining the scaling relations between galaxy cluster observables requires large samples of uniformly observed clusters. We measure the mean X-ray luminosity--optical richness (L_X--N_200) relation for an approximately volume-limited sample of more than 17,000 optically-selected clusters from the maxBCG catalog spanning the redshift range 0.1<z<0.3. By stacking the X-ray emission from many clusters using ROSAT All-Sky Survey data, we are able to measure mean X-ray luminosities to ~10% (including systematic errors) for clusters in nine independent optical richness bins. In addition, we are able to crudely measure individual X-ray emission from ~800 of the richest clusters. Assuming a log-normal form for the scatter in the L_X--N_200 relation, we measure \sigma_\ln{L}=0.86+/-0.03 at fixed N_200. This scatter is large enough to significantly bias the mean stacked relation. The corrected median relation can be parameterized by L_X = (e^\alpha)(N_200/40)^\beta 10^42 h^-2 ergs/s, where \alpha = 3.57+/-0.08 and \beta = 1.82+/-0.05. We find that X-ray selected clusters are significantly brighter than optically-selected clusters at a given optical richness. This selection bias explains the apparently X-ray underluminous nature of optically-selected cluster catalogs.Comment: 21 pages, 12 figures, revised after referee's comments. ApJ accepte