A powerful computational crystallography method to study ice polymorphism

Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational protocol based on a clustering approach following standard MD simulations. The MD simulations are performed by using a recently published classical interaction potential for oxygen and hydrogen in bulk water, derived from neutron scattering data, able to successfully describe complex phenomena such as proton hopping and bond formation/breaking. The present study demonstrates the ability of the interaction potential model to well describe most ice structures found in the phase diagram of water and to estimate the relative stability of sixteen known phases through a cluster analysis of simulated powder diagrams of polymorphs obtained from MD simulations. The proposed computational protocol is suited for automated crystal structure identification.Comment: RevTex 4.1, 7 figures - to be published in the Journal of Chemical Physic

Solution to the problem of the poor cyclic fatigue resistance of bulk metallic glasses

The recent development of metallic glass-matrix composites represents a particular milestone in engineering materials for structural applications owing to their remarkable combination of strength and toughness. However, metallic glasses are highly susceptible to cyclic fatigue damage, and previous attempts to solve this problem have been largely disappointing. Here, we propose and demonstrate a microstructural design strategy to overcome this limitation by matching the microstructural length scales (of the second phase) to mechanical crack-length scales. Specifically, semisolid processing is used to optimize the volume fraction, morphology, and size of second-phase dendrites to confine any initial deformation (shear banding) to the glassy regions separating dendrite arms having length scales of ≈2 μm, i.e., to less than the critical crack size for failure. Confinement of the damage to such interdendritic regions results in enhancement of fatigue lifetimes and increases the fatigue limit by an order of magnitude, making these “designed” composites as resistant to fatigue damage as high-strength steels and aluminum alloys. These design strategies can be universally applied to any other metallic glass systems

Stratosphere aerosol and cloud measurements at McMurdo Station Antarctica during the spring of 1987

Measurements of stratospheric aerosols with balloonborne optical particle counters on 6 occasions at McMurdo Station (78 deg S) in the spring of 1986 indicated subsidence of the stratospheric sulfate layer during the time that the ozone hole was forming (Hofmann et al., 1988). Since dynamic models of ozone depletion involving upwelling in the spring polar vortex would suggest the opposite, we repeated the measurements with an increased frequency (about one sounding per week) in 1987. During 3 of the aerosol soundings in 1986, temperatures in the 15 to 20 km range were low enough (less than 80 C) for HNO3 to co-condense with water according to several theories of polar stratospheric cloud formation. However, particles were not observed with the characteristic size suggested by theory (approx. 0.5 microns). For this reason, it was proposed that polar stratospheric clouds may predominantly consist of large (approx. 5 to 50 microns) ice crystals at very low (approx. 10 sup 4- 10 sup 3 cm cubed) concentrations (Rosen et al., 1988). The particle counter employed would be relatively insensitive to these low concentrations. With the increased frequency of soundings in 1987, and adding additional size discrimination in the 1 to 2 micron region, this hypothesis could be verified if suitably low temperatures were encountered

Amortised resource analysis with separation logic

Type-based amortised resource analysis following Hofmann and Jost—where resources are associated with individual elements of data structures and doled out to the programmer under a linear typing discipline—have been successful in providing concrete resource bounds for functional programs, with good support for inference. In this work we translate the idea of amortised resource analysis to imperative languages by embedding a logic of resources, based on Bunched Implications, within Separation Logic. The Separation Logic component allows us to assert the presence and shape of mutable data structures on the heap, while the resource component allows us to state the resources associated with each member of the structure. We present the logic on a small imperative language with procedures and mutable heap, based on Java bytecode. We have formalised the logic within the Coq proof assistant and extracted a certified verification condition generator. We demonstrate the logic on some examples, including proving termination of in-place list reversal on lists with cyclic tails

The UW digital ozonesonde: Characteristics and flow rate calibration

During the austral springs of 1986 and 1987, a series of balloon soundings were conducted to characterize the temporal and vertical development of Antarctic ozone depletion using the electrochemical concentration cell method (ECC). An important part of this study was to perform correlative studies between ozone and aerosol particles. In order to facilitate these simultaneous measurements, a digital ozonesonde system was developed to interface with aerosol counters. The ozone measurements will be described herein. The ozonesonde modification was accomplished by converting the current output of the sonde to a frequency and adding this digital signal to the serial data stream of a Vaisala Corporation RS-80 radiosonde under microprocessor control. A number of advantages over the standard ozonesonde system currently in use are noted

X-ray monitoring of classical novae in the central region of M31. III. Autumn and winter 2009/10, 2010/11 and 2011/12

[Abridged] Classical novae (CNe) represent the major class of supersoft X-ray sources (SSSs) in the central region of our neighbouring galaxy M31. We performed a dedicated monitoring of the M31 central region, aimed to detect SSS counterparts of CNe, with XMM-Newton and Chandra between Nov and Mar of the years 2009/10, 2010/11 and 2011/12. In total we detected 24 novae in X-rays. Seven of these sources were known from previous observations, including the M31 nova with the longest SSS phase, M31N~1996-08b, which was found to fade below our X-ray detection limit 13.8 yr after outburst. Of the new discoveries several novae exhibit significant variability in their short-term X-ray light curves with one object showing a suspected period of about 1.3 h. We studied the SSS state of the most recent outburst of a recurrent nova which had previously shown the shortest time ever observed between two outbursts (about 5 yr). The total number of M31 novae with X-ray counterpart was increased to 79 and we subjected this extended catalogue to detailed statistical studies. Four previously indicated correlations between optical and X-ray parameters could be confirmed and improved. We found indications that the multi-dimensional parameter space of nova properties might be dominated by a single physical parameter. We discuss evidence for a different X-ray behaviour of novae in the M31 bulge and disk. Exploration of the multi-wavelength parameter space of optical and X-ray measurements is shown to be a powerful tool for examining properties of extragalactic nova populations. While there are hints that the different stellar populations of M31 (bulge vs disk) produce dissimilar nova outbursts, there is also growing evidence that the overall behaviour of an average nova might be understood in surprisingly simple terms.Comment: 39 pages (half of them for 9 tables), 14 figures, accepted for publication in A&A; updated after language editing stag

Flash-Heating of Circumstellar Clouds by Gamma Ray Bursts

The blast-wave model for gamma-ray bursts (GRBs) has been called into question by observations of spectra from GRBs that are harder than can be produced through optically thin synchrotron emission. If GRBs originate from the collapse of massive stars, then circumstellar clouds near burst sources will be illuminated by intense gamma radiation, and the electrons in these clouds will be rapidly scattered to energies as large as several hundred keV. Low-energy photons that subsequently pass through the hot plasma will be scattered to higher energies, hardening the intrisic spectrum. This effect resolves the "line-of-death" objection to the synchrotron shock model. Illuminated clouds near GRBs will form relativistic plasmas containing large numbers of electron-positron pairs that can be detected within ~ 1-2 days of the explosion before expanding and dissipating. Localized regions of pair annihilation radiation in the Galaxy would reveal past GRB explosions.Comment: 9 pages, 1 figure, submitted to ApJ Letter

A Calculus of Bounded Capacities

Resource control has attracted increasing interest in foundational research on distributed systems. This paper focuses on space control and develops an analysis of space usage in the context of an ambient-like calculus with bounded capacities and weighed processes, where migration and activation require space. A type system complements the dynamics of the calculus by providing static guarantees that the intended capacity bounds are preserved throughout the computation

Ozone profile measurements at McMurdo Station Antarctica during the spring of 1987

During the Antarctic spring of 1986, 33 ozone soundings were conducted from McMurdo Station. These data indicated that the springtime decrease in ozone occurred rapidly between the altitudes of 12 and 20 km. During 1987, these measurements were repeated with 50 soundings between 29 August and 9 November. Digital conversions of standard electrochemical cell ozonesondes were again employed. The ozonesonde pumps were individually calibrated for flow rate as the high altitude performance of these pumps have been in question. While these uncertainties are not large in the region of the ozone hole, they are significant at high altitude and apparently resulted in an underestimate of total ozone of about 7 percent (average) as compared to the Total Ozone Mapping Spectrometer (TOMS) in 1986, when the flow rate recommended by the manufacturer was used. At the upper altitudes (approx. 30 km) the flow rate may be overestimated by as much as 15 percent using recommended values (see Harder et al., The UW Digital Ozonesonde: Characteristics and Flow Rate Calibration, poster paper, this workshop). These upper level values are used in the extrapolation, at constant mixing ratio, required to complete the sounding for total ozone. The first sounding was on 29 August, prior to major ozone depletion, when 274 DU total ozone (25 DU extrapolated) was observed. By early October total ozone had decreased to the 150 DU range; it then increased during mid-October owing to motion of the vortex and returned to a value of 148 DU (29 DU extrapolated) on 27 October