Pressure-induced isostructural phase transition of metal-doped silicon clathrates

We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully the equation of state, transition pressure, change of Raman spectra and dependence on the doped cations as well as the effects of substituting Si(6c) atoms with noble metals.Comment: 5 pages, two coumn, 5 figures. See http://www.iitaka.org/down.html for more informatio

Kepone monitoring at Skiffs Creek : in fulfillment of contract number DACW65-79-C-0027

Kepone entered the James River estuary from point sources of production and through runoff from unauthorized disposal sites in the vicinity of Hopewell, Virginia. The total quantity of Kepone released to the river is not known, however, about 1.5 x 106 kg were produced between 1966 and 1975. At present we estimate that 30,000 kg reside in contaminated sediments of the estuary. Bed sediments are contaminated from the source at Hopewell to Hampton Roads, a distance of 88 kilometers. Patterns of contamination vary with sediment type and distance from the source. Major Kepone sinks exist in the Jamestown - Dancing Point reach and in Burwell Bay. Sediments from these zones are generally finer-grained and more enriched in organic matter than elsewhere and these zones are sites of relatively high sediment accumulation and fast deposition. This extensive contamination of the river sediments by Kepone presents problems for managers having to make decisions on dredging actions in the river. The most important questions which need to be answered concerning dredging activities are: 1) Will dredging result in significant quantities of Kepone being released to the environment? 2) Will the releases spread the contamination or result in increased bioaccumulation of Kepone in organisms? 3) Will the spoil disposal methods release Kepone to the marine environment or ground water? (...

On the thermodynamic stability and structural transition of clathrate hydrates

Gas mixtures of methane and ethane form structure II clathrate hydrates despite the fact that each of pure methane and pure ethane gases forms the structure I hydrate. Optimization of the interaction potential parameters for methane and ethane is attempted so as to reproduce the dissociation pressures of each simple hydrate containing either methane or ethane alone. An account for the structural transitions between type I and type II hydrates upon changing the mole fraction of the gas mixture is given on the basis of the van der Waals and Platteeuw theory with these optimized potentials. Cage occupancies of the two kinds of hydrates are also calculated as functions of the mole fraction at the dissociation pressure and at a fixed pressure well above the dissociation pressure

Artifacts at 4.5 and 8.0 um in Short Wavelength Spectra from the Infrared Space Observatory

Spectra from the Short Wavelength Spectrometer (SWS) on ISO exhibit artifacts at 4.5 and 8 um. These artifacts appear in spectra from a recent data release, OLP 10.0, as spurious broad emission features in the spectra of stars earlier than ~F0, such as alpha CMa. Comparison of absolutely calibrated spectra of standard stars to corresponding spectra from the SWS reveals that these artifacts result from an underestimation of the strength of the CO and SiO molecular bands in the spectra of sources used as calibrators by the SWS. Although OLP 10.0 was intended to be the final data release, these findings have led to an additional release addressing this issue, OLP 10.1, which corrects the artifacts.Comment: 14 pages, AASTex, including 5 figures. Accepted by ApJ Letter

First principles molecular dynamics study of filled ice hydrogen hydrate

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic' structure is unstable at low temperature and/or high pressure. The 'cubic' structure reflects the symmetry at high (room) temperature where the hydrogen bond network is disordered and the hydrogen molecules are orientationally disordered due to thermal rotation. In this sense, the 'cubic' symmetry would definitely be lowered at low temperature where the hydrogen bond network and the hydrogen molecules are expected to be ordered. At room temperature and below 30 GPa, it is the thermal effects that play an essential role in stabilizing the structure in 'cubic' symmetry. Above 60 GPa, the hydrogen bonds in the framework would be symmetrized and the hydrogen bond order-disorder transition would disappear. These results also suggest the phase behavior of other filled-ice hydrates. In the case of rare gas hydrate, there would be no guest molecues rotation-nonrotation transition since the guest molecules keep their spherical symmetry at any temperature. On the contrary methane hydrate MH-III would show complex transitions due to the lower symmetry of the guest molecule. These results would encourage further experimental studies, especially NMR spectroscopy and neutron scattering, on the phases of filled-ice hydrates at high pressures and/or low temperatures.Comment: typos correcte

CASSIS: The Cornell Atlas of Spitzer/Infrared Spectrograph Sources. II. High-resolution observations

The Infrared Spectrograph (IRS) on board the Spitzer Space Telescope observed about 15,000 objects during the cryogenic mission lifetime. Observations provided low-resolution (R~60-127) spectra over ~5-38um and high-resolution (R~600) spectra over ~10-37um. The Cornell Atlas of Spitzer/IRS Sources (CASSIS) was created to provide publishable quality spectra to the community. Low-resolution spectra have been available in CASSIS since 2011, and we present here the addition of the high-resolution spectra. The high-resolution observations represent approximately one third of all staring observations performed with the IRS instrument. While low-resolution observations are adapted to faint objects and/or broad spectral features (e.g., dust continuum, molecular bands), high-resolution observations allow more accurate measurements of narrow features (e.g., ionic emission lines) as well as a better sampling of the spectral profile of various features. Given the narrow aperture of the two high-resolution modules, cosmic ray hits and spurious features usually plague the spectra. Our pipeline is designed to minimize these effects through various improvements. A super sampled point-spread function was created in order to enable the optimal extraction in addition to the full aperture extraction. The pipeline selects the best extraction method based on the spatial extent of the object. For unresolved sources, the optimal extraction provides a significant improvement in signal-to-noise ratio over a full aperture extraction. We have developed several techniques for optimal extraction, including a differential method that eliminates low-level rogue pixels (even when no dedicated background observation was performed). The updated CASSIS repository now includes all the spectra ever taken by the IRS, with the exception of mapping observations