A computational study of 13-atom Ne-Ar cluster heat capacities

Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne_(13-n)Ar_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The J-walking (or jump-walking) method was used to overcome systematic errors due to quasiergodicity. Substantial discrepancies between the J-walking results and those obtained using standard Metropolis methods were found. Results obtained using the atom-exchange method, another Monte Carlo variant for multi-component systems, also did not compare well with the J-walker results. Quench studies were done to investigate the clusters' potential energy surfaces. Only those Ne-Ar clusters consisting predominately of either one or the other component had lowest energy isomers having the icosahedral-like symmetry typical of homogeneous 13-atom rare gas clusters; non-icosahedral structures dominated the lowest-energy isomers for the other clusters. This resulted in heat capacity curves that were very much different than that of their homogeneous counterpart. Evidence for coexistence behavior different than that seen in homogenous clusters is also presented.Comment: 45 pages, 11 Figures, figures in .gif format files. Journal of Chemical Physics, AIP ID number 513730JC

A Computational Study of Thirteen-atom Ar-Kr Cluster Heat Capacities

Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar_{13-n}Kr_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. J-walking (or jump-walking) was used to overcome convergence difficulties due to quasiergodicity present in the solid-liquid transition regions, as well as in the very low temperature regions where heat capacity anomalies arising from permutational isomers were observed. Substantial discrepancies between the J-walking results and the results obtained using standard Metropolis Monte Carlo methods were found. Results obtained using the atom-exchange method, another Monte Carlo variant designed for multi-component systems, were mostly similar to the J-walker results. Quench studies were also done to investigate the clusters' potential energy surfaces; in each case, the lowest energy isomer had an icosahedral-like symmetry typical of homogeneous thirteen-atom rare gas clusters, with an Ar atom being the central atom.Comment: 46 pages, 13 Figures combined in 2 .gif files, Journal of Chemical Physics, AIP ID number 508646JC

Magic number behavior for heat capacities of medium sized classical Lennard-Jones clusters

Monte Carlo methods were used to calculate heat capacities as functions of temperature for classical atomic clusters of aggregate sizes $25 \leq N \leq 60$ that were bound by pairwise Lennard-Jones potentials. The parallel tempering method was used to overcome convergence difficulties due to quasiergodicity in the solid-liquid phase-change regions. All of the clusters studied had pronounced peaks in their heat capacity curves, most of which corresponded to their solid-liquid phase-change regions. The heat capacity peak height and location exhibited two general trends as functions of cluster size: for $N = 25$ to 36, the peak temperature slowly increased, while the peak height slowly decreased, disappearing by $N = 37$; for $N = 30$, a very small secondary peak at very low temperature emerged and quickly increased in size and temperature as $N$ increased, becoming the dominant peak by $N = 36$. Superimposed on these general trends were smaller fluctuations in the peak heights that corresponded to ``magic number'' behavior, with local maxima found at $N = 36, 39, 43, 46$ and 49, and the largest peak found at $N = 55$. These magic numbers were a subset of the magic numbers found for other cluster properties, and can be largely understood in terms of the clusters' underlying geometries. Further insights into the melting behavior of these clusters were obtained from quench studies and by examining rms bond length fluctuations.Comment: 15 pages, 17 figures (PDF format

Encouraging practitioners in infection prevention and control to publish: a cross-sectional survey

Aim: The aim of this cross-sectional survey was to determine the views of infection prevention and control practitioners (IPCPs) on publishing research. Methods: A convenience sample was obtained by approaching delegates at the 2015 Infection Prevention Society conference and data was captured via a hand-held electronic device. Findings: Of the 79 respondents most (83%) read Journal of Infection Prevention (JIP) and found it useful for informing their practice (72%). However, most (91%) had never published in JIP, and less than half (40%) published elsewhere. The main barrier to publication was not having work suitable for publication (38%). Support (37%), training in writing for publication (10%) and time (9%) were considered to be important facilitators in encouraging respondents to publish. Discussion: Strategies that support IPCPs in developing their writing skills may encourage more IPCPs to disseminate evidence to support best practice by publishing their work in peer reviewed journals

The Palomar Kernel Phase Experiment: Testing Kernel Phase Interferometry for Ground-based Astronomical Observations

At present, the principal limitation on the resolution and contrast of astronomical imaging instruments comes from aberrations in the optical path, which may be imposed by the Earth's turbulent atmosphere or by variations in the alignment and shape of the telescope optics. These errors can be corrected physically, with active and adaptive optics, and in post-processing of the resulting image. A recently-developed adaptive optics post-processing technique, called kernel phase interferometry, uses linear combinations of phases that are self-calibrating with respect to small errors, with the goal of constructing observables that are robust against the residual optical aberrations in otherwise well-corrected imaging systems. Here we present a direct comparison between kernel phase and the more established competing techniques, aperture masking interferometry, point spread function (PSF) fitting and bispectral analysis. We resolve the alpha Ophiuchi binary system near periastron, using the Palomar 200-Inch Telescope. This is the first case in which kernel phase has been used with a full aperture to resolve a system close to the diffraction limit with ground-based extreme adaptive optics observations. Excellent agreement in astrometric quantities is found between kernel phase and masking, and kernel phase significantly outperforms PSF fitting and bispectral analysis, demonstrating its viability as an alternative to conventional non-redundant masking under appropriate conditions.Comment: Accepted to MNRA

The Approach to Ergodicity in Monte Carlo Simulations

The approach to the ergodic limit in Monte Carlo simulations is studied using both analytic and numerical methods. With the help of a stochastic model, a metric is defined that enables the examination of a simulation in both the ergodic and non-ergodic regimes. In the non-ergodic regime, the model implies how the simulation is expected to approach ergodic behavior analytically, and the analytically inferred decay law of the metric allows the monitoring of the onset of ergodic behavior. The metric is related to previously defined measures developed for molecular dynamics simulations, and the metric enables the comparison of the relative efficiencies of different Monte Carlo schemes. Applications to Lennard-Jones 13-particle clusters are shown to match the model for Metropolis, J-walking and parallel tempering based approaches. The relative efficiencies of these three Monte Carlo approaches are compared, and the decay law is shown to be useful in determining needed high temperature parameters in parallel tempering and J-walking studies of atomic clusters.Comment: 17 Pages, 7 Figure

Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by combination of conjugate-gradient and eigenvector-following methods while the topography of the PES is mapped with the help of a disconnectivity analysis. We show that we can controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima.Comment: 9 pages, 9 figures, accepted for publication in J. Chem. Phy

Precision Masses of the low-mass binary system GJ 623

We have used Aperture Masking Interferometry and Adaptive Optics (AO) at the Palomar 200'' to obtain precise mass measurements of the binary M dwarf GJ 623. AO observations spread over 3 years combined with a decade of radial velocity measurements constrain all orbital parameters of the GJ 623 binary system accurately enough to critically challenge the models. The dynamical masses measured are m_{1}=0.371\pm0.015 M_{\sun} (4%) and m_{2}=0.115\pm0.0023 M_{\sun} (2%) for the primary and the secondary respectively. Models are not consistent with color and mass, requiring very low metallicities.Comment: 7 pages, 5 figures. Accepted for Ap

Control and Non-Payload Communications (CNPC) Prototype Radio Verification Test Report

This report provides an overview and results from the verification of the specifications that defines the operational capabilities of the airborne and ground, L Band and C Band, Command and Non-Payload Communications radio link system. An overview of system verification is provided along with an overview of the operation of the radio. Measurement results are presented for verification of the radios operation

The Optical Design of CHARIS: An Exoplanet IFS for the Subaru Telescope

High-contrast imaging techniques now make possible both imaging and spectroscopy of planets around nearby stars. We present the optical design for the Coronagraphic High Angular Resolution Imaging Spectrograph (CHARIS), a lenslet-based, cryogenic integral field spectrograph (IFS) for imaging exoplanets on the Subaru telescope. The IFS will provide spectral information for 138x138 spatial elements over a 2.07 arcsec x 2.07 arcsec field of view (FOV). CHARIS will operate in the near infrared (lambda = 1.15 - 2.5 microns) and will feature two spectral resolution modes of R = 18 (low-res mode) and R = 73 (high-res mode). Taking advantage of the Subaru telescope adaptive optics systems and coronagraphs (AO188 and SCExAO), CHARIS will provide sufficient contrast to obtain spectra of young self-luminous Jupiter-mass exoplanets. CHARIS will undergo CDR in October 2013 and is projected to have first light by the end of 2015. We report here on the current optical design of CHARIS and its unique innovations.Comment: 15 page