Local Behavior of the First-Order Gradient Correction to the Thomas-Fermi Kinetic Energy Functional

The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy density. For testing the kinetic energy density we evaluate its deviation from an exact result through a quality factor, a parameter that reflects the quality of the functionals in a better way than their relative errors. The study is performed on two different systems: light atoms (up to Z=18) and a noninteracting model of fermions confined in a Coulombic-type potential. It is found than this approximation gives very low relative errors and a better local behavior than any of the usual generalized gradient approximation semilocal kinetic density functionals.Comment: 7 pages, 2 tables, 4 figure

Gaussian-Charge Polarizable Interaction Potential for Carbon Dioxide

A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third virial coefficient is underestimated by these models. A rigid, polarizable, three-site interaction potential reproduces the experimental second and third virial coefficients to within a few percent. It is based on the modified Buckingham exp-6 potential, an anisotropic Axilrod-Teller correction and Gaussian charge densities on the atomic sites with an inducible dipole at the center of mass. The electric quadrupole moment, polarizability and bond distances are set to equal experiment. Density of the fluid at 200 and 800 bars pressure is reproduced to within some percent of observation over the temperature range 250 K to 310 K. The dimer structure is in passable agreement with electronically resolved quantum-mechanical calculations in the literature, as are those of the monohydrated monomer and dimer complexes using the polarizable GCPM water potential. Qualitative agreement with experiment is also obtained, when quantum corrections are included, for the relative stability of the trimer conformations, which is not the case for the pair potentials.Comment: Error in the long-range correction fixed and three-body dispersion introduced. 32 pages (incl. title page), 7 figures, 9 tables, double-space

Genetic Synthesis of Periodic Protein Materials

Genetic engineering offers a novel approach to the development of advanced polymeric materials, in particular protein-based materials. Biological synthesis provides levels of control of polymer chain architecture that cannot yet be attained by current methods of chemical synthesis. In addition to employing naturally occurring genetic templates artificial genes can be designed to encode completely new materials with customized properties. In the present paper we: 1) review the concepts and technology of creating protein-based materials by genetic engineering, 2) discuss the merits of producing crystalline lamellar proteins by this approach, and 3) review progress made by our group in generating such materials by genetic strategies. Full descriptions appear elsewhere about the parameters to be considered in designing artificial protein genes of this type, the effectiveness of different gene construction and expression strategies utilized by us thus far and, the specific properties of the various materials derived from these efforts (1,2). Progress made by other groups involved in developing periodic proteins by molecular biological strategies are described in refs. 3-8. The latter studies include genetic engineering of artificial silk-like proteins (3,4), poly-aspartylphenylalanine (5), an α/β barrel domain (octarellin; 6), the collagen tripeptide GlyProPro (7) and human tropoelastin (8). Advances with the silk-like proteins (SLP) have been particularly impressive. In addition to producing multi-gram quantities of pure SLP homopolymers, this group has successfully generated block copolymers of SLP interspersed with core peptides of mammalian elastin and the human fibronectin cell attachment element. While publications are still lacking it appears that a numiber of groups are striving to create genetically engineered variants of the repetitive bioadhesive proteins produced by mussels and barnacles (9)

The Stardust – a successful encounter with the remarkable comet Wild 2

On January 2, 2004 the Stardust spacecraft completed a close flyby of comet Wild2 (P81). Flying at a relative speed of 6.1 km/s within 237km of the 5 km nucleus, the spacecraft took 72 close-in images, measured the flux of impacting particles and did TOF mass spectrometry

Observation and Spectral Measurements of the Crab Nebula with Milagro

The Crab Nebula was detected with the Milagro experiment at a statistical significance of 17 standard deviations over the lifetime of the experiment. The experiment was sensitive to approximately 100 GeV - 100 TeV gamma ray air showers by observing the particle footprint reaching the ground. The fraction of detectors recording signals from photons at the ground is a suitable proxy for the energy of the primary particle and has been used to measure the photon energy spectrum of the Crab Nebula between ~1 and ~100 TeV. The TeV emission is believed to be caused by inverse-Compton up-scattering scattering of ambient photons by an energetic electron population. The location of a TeV steepening or cutoff in the energy spectrum reveals important details about the underlying electron population. We describe the experiment and the technique for distinguishing gamma-ray events from the much more-abundant hadronic events. We describe the calculation of the significance of the excess from the Crab and how the energy spectrum is fit. The fit is consistent with values measured by IACTs between 1 and 20 TeV. Fixing the spectral index to values that have been measured below 1 TeV by IACT experiments (2.4 to 2.6), the fit to the Milagro data suggests that Crab exhibits a spectral steepening or cutoff between about 20 to 40 TeV.Comment: Submitted to Astrophysical Journa

Cardiovascular-renal axis disorders in the domestic dog and cat: a veterinary consensus statement

OBJECTIVES There is a growing understanding of the complexity of interplay between renal and cardiovascular systems in both health and disease. The medical profession has adopted the term "cardiorenal syndrome" (CRS) to describe the pathophysiological relationship between the kidney and heart in disease. CRS has yet to be formally defined and described by the veterinary profession and its existence and importance in dogs and cats warrant investigation. The CRS Consensus Group, comprising nine veterinary cardiologists and seven nephrologists from Europe and North America, sought to achieve consensus around the definition, pathophysiology, diagnosis and management of dogs and cats with "cardiovascular-renal disorders" (CvRD). To this end, the Delphi formal methodology for defining/building consensus and defining guidelines was utilised. METHODS Following a literature review, 13 candidate statements regarding CvRD in dogs and cats were tested for consensus, using a modified Delphi method. As a new area of interest, well-designed studies, specific to CRS/CvRD, are lacking, particularly in dogs and cats. Hence, while scientific justification of all the recommendations was sought and used when available, recommendations were largely reliant on theory, expert opinion, small clinical studies and extrapolation from data derived from other species. RESULTS Of the 13 statements, 11 achieved consensus and 2 did not. The modified Delphi approach worked well to achieve consensus in an objective manner and to develop initial guidelines for CvRD. DISCUSSION The resultant manuscript describes consensus statements for the definition, classification, diagnosis and management strategies for veterinary patients with CvRD, with an emphasis on the pathological interplay between the two organ systems. By formulating consensus statements regarding CvRD in veterinary medicine, the authors hope to stimulate interest in and advancement of the understanding and management of CvRD in dogs and cats. The use of a formalised method for consensus and guideline development should be considered for other topics in veterinary medicine

A New Large-Well 1024x1024 Si:As Detector for the Mid-Infrare

We present a description of a new 1024x1024 Si:As array designed for ground-based use from 5 - 28 microns. With a maximum well depth of 5e6 electrons, this device brings large-format array technology to bear on ground-based mid-infrared programs, allowing entry to the megapixel realm previously only accessible to the near-IR. The multiplexer design features switchable gain, a 256x256 windowing mode for extremely bright sources, and it is two-edge buttable. The device is currently in its final design phase at DRS in Cypress, CA. We anticipate completion of the foundry run in the beginning of 2006. This new array will enable wide field, high angular resolution ground-based follow up of targets found by space-based missions such as the Spitzer Space Telescope and the Widefield Infrared Survey Explorer (WISE).Comment: 8 pages, 9 figures, 2005 San Diego SPI