Convergence of the Many-Body Expansion of Interaction Potentials: From van der Waals to Covalent and Metallic Systems

The many-body expansion of the interaction potential between atoms and molecules is analyzed in detail for different types of interactions involving up to seven atoms. Elementary clusters of Ar, Na, Si, and, in particular, Au are studied, using first-principles wave-function- and density-functional-based methods to obtain the individual n-body contributions to the interaction energies. With increasing atom number the many-body expansion converges rapidly only for long-range weak interactions. Large oscillatory behavior is observed for other types of interactions. This is consistent with the fact that Au clusters up to a certain size prefer planar structures over the more compact three-dimensional Lennard-Jones-type structures. Several Au model potentials and semi-empirical PM6 theory are investigated for their ability to reproduce the quantum results. We further investigate small water clusters as prototypes of hydrogen-bonded systems. Here, the many-body expansion converges rapidly, reflecting the localized nature of the hydrogen bond and justifying the use of two-body potentials to describe water-water interactions. The question of whether electron correlation contributions can be successfully modeled by a many-body interaction potential is also addressed

High temperature reliability of power module substrates

The thermal cycling reliability of candidate copper and aluminium power substrates has been assessed for use at temperatures exceeding 300°C peak using a combination of thermal cycling, nanoindentation and finite element modelling to understand the relative stresses and evolution of the mechanical properties. The results include the relative cycling lifetimes up to 350°C, demonstrating almost an order of magnitude higher lifetime for active metal brazed Al / AlN substrates over Cu / Si3N4, but four times more severe roughening and cracking of the Ni-P plating's on the Al / AlN (DBA) substrates. The nonlinear finite element modelling illustrated that the yield strength of the metal and the thickness of the ceramic are the main stress controlling factors, but comparisons with the cycling lifetime results demonstrated that the fracture toughness (resistance) of the ceramic is the over-riding controlling factor for the overall passive thermal cycling lifetimes. In order to achieve the highest substrate lifetime for the highly stressed high temperature thermal cycled applications, the optimum solution appears to be annealed copper, brazed on to a thicker than normal or higher fracture toughness Si3N4 ceramic

Identification of the sex pheromone of Lutzomyia longipalpis (Lutz & Neiva, 1912) (Diptera: Psychodidae) from Asunción, Paraguay

The sand fly Lutzomyia longipalpis is the main vector of Leishmania (L.) infantum (Nicolle), the causative agent of American visceral leishmaniasis (AVL) in the New World. Male Lu. longipalpis have secretory glands which produce sex pheromones in either abdominal tergites 4 or 3 and 4. These glands are sites of sex pheromone production and each pheromone type may represent true sibling species. In Latin America, apart from Lu. pseudolongipalpis Arrivillaga and Feliciangeli from Venezuela, populations of Lu. longipalpis s.l. can be identified by their male-produced sex pheromones: (S)-9-methylgermacrene-B, 3-methyl-α-himachalene and the two cembrenes, 1 and 2

Division, adjoints, and dualities of bilinear maps

The distributive property can be studied through bilinear maps and various morphisms between these maps. The adjoint-morphisms between bilinear maps establish a complete abelian category with projectives and admits a duality. Thus the adjoint category is not a module category but nevertheless it is suitably familiar. The universal properties have geometric perspectives. For example, products are orthogonal sums. The bilinear division maps are the simple bimaps with respect to nondegenerate adjoint-morphisms. That formalizes the understanding that the atoms of linear geometries are algebraic objects with no zero-divisors. Adjoint-isomorphism coincides with principal isotopism; hence, nonassociative division rings can be studied within this framework. This also corrects an error in an earlier pre-print; see Remark 2.11

Evidence of volcanic ash at a K-T boundary section: Ocean drilling program hole 690 C, Maud Rise, Weddell Sea off East Antarctica

Rare vitric volcanogenic ash but more abundant clay minerals considered volcanogenic in origin are associated with an expanded and essentially complete K-T boundary sequence from Ocean Drilling Project (ODP) Hole 690 C on Maud Rise in the Weddell Sea off East Antarctica. Results at this writing are preliminary and are still based to some extent on shipboard descriptions. Further shore-based studies are in progress. It would appear, however, that the presence of volcanic ash and altered ash in the Danian section beginning at the biostratigraphically and paleomagnetically determined K-T boundary on Maud Rise can be cited as evidence of significant volcanic activity within the South Atlantic-Indian Ocean sector of the Southern Ocean coincident with the time of biotic crises at the end of the Maestrichtian. This is a postulated time of tectonic and volcanic activity within this Southern Hemisphere region, including possible initiation of the Reunion hot spot and a peak in explosive volcanism on Walvis Ridge (1) among other events. A causal relationship with the biotic crisis is possible and volcanism should be given serious consideration as a testable working hypothesis to explain these extinctions

CASE STUDY OF AN ACCIDENTAL ANKLE TWIST: A KINEMATIC ANALYSIS USING FUNCTIONAL DATA ANALYSIS

This study examined an accidental ankle twist occurring during a single-participant study of the effects of traction on ankle biomechanics. One male participant performed a series of randomly distributed side-cuts and turns. In the 11th trial, the participant twisted his ankle during a side-cut. As no injury occurred, another 24 side-cut trials were recorded. Functional Data Analysis (FDA) demonstrated that the ankle twist trial was characterised by a sudden increase in inversion and internal rotation along with rapid transition from plantarflexion to dorsiflexion. Velocities showed a two-step increase in internal rotation and inversion, exceeding a 300 °/s safety threshold. The shift to dorsiflexion is indicative of an unloading mechanism that likely prevented the injury. FDA revealed variations between the ankle twist and the control that could inform stud design to prevent injuries

A temporal comparison of sex-aggregation pheromone gland content and dynamics of release in three members of the Lutzomyia longipalpis (Diptera: Psychodidae) species complex

Background: Lutzomyia longipalpis is the South American vector of Leishmania infantum, the etiologic agent of visceral leishmaniasis (VL). Male L. longipalpis produce a sex-aggregation pheromone that is critical in mating, yet very little is known about its accumulation over time or factors involved in release. This laboratory study aimed to compare accumulation of pheromone over time and determine factors that might influence release in three members of the L. longipalpis species complex. Methodology/Principal findings: We investigated male sex-aggregation pheromone gland content at different ages and the release rate of pheromone in the presence or absence of females under different light conditions by gas chromatography-mass spectrometry (GC-MS). Pheromone gland content was determined by extraction of whole males and pheromone release rate was determined by collection of headspace volatiles. Pheromone gland content appeared age-related and pheromone began to accumulate between 6 to 12 h post eclosion and gradually increased until males were 7–9 days old. The greatest amount was detected in 9-day old Campo Grande males ((S)-9-methylgermacrene-B; X ± SE: 203.5 ± 57.4 ng/male) followed by Sobral 2S males (diterpene; 199.9 ± 34.3) and Jacobina males ((1S,3S,7R)-3-methyl-α-himachalene; 128.8 ± 30.3) at 7 days old. Pheromone release was not continuous over time. During a 4-hour period, the greatest quantities of pheromone were released during the first hour, when wing beating activity was most intense. It was then substantially diminished for the remainder of the time. During a 24 h period, 4–5 day old male sand flies released approximately 63 ± 11% of the pheromone content of their glands, depending on the chemotype. The presence of females significantly increased pheromone release rate. The light regime under which the sand flies were held had little influence on pheromone release except on Sobral 2S chemotype. Conclusions/Significance: Accumulation of pheromone appears to occur at different rates in the different chemotypes examined and results in differing amounts being present in glands over time. Release of accumulated pheromone is not passive, but depends on biotic (presence of females) and abiotic (light) circumstances. There are marked differences in content and release between the members of the complex suggesting important behavioural, biosynthetic and ecological differences between them. Author summary: The Dipteran subfamily Phlebotominae includes the genera Lutzomyia and Phlebotomus among which several species are important vectors of parasitic and bacterial pathogens. The sand fly Lutzomyia longipalpis is considered the main vector of visceral leishmaniasis (VL) in the New World. Based on the main component of the male sex-aggregation pheromone gland, different sex pheromone-producing populations (chemotypes) of L. longipalpis are recognized in Brazil. Given the importance of the sex-aggregation pheromones in the biology of this species complex, we present here the first attempt to study how pheromone accumulates in the glands over time and factors that might influence its release in the three most common chemotypes from Brazil. Our results demonstrated that pheromone first starts to accumulate a few hours post-eclosion (6–12 h) and this continues over 15 days. Pheromone release is a dynamic process which varies between the 3 chemotypes depending on biotic factors, such as light regime and presence/absence of conspecific females. This work provides valuable information, critical to our understanding of the behaviour and ecology of L. longipalpis sand flies and which will contribute to investigations to improve field-based pheromone control and monitoring of L. longipalpis sand flies

Numerical Investigation of Cold-Formed Steel Top Hat Purlins

This paper considers the use of cold-formed steel top-hat sections for purlins as an alternative to conventional zed-sections. The use of such top-hat sections may be viable for use in cold-formed steel portal framing systems, where both the frame spacing and purlin span may be smaller than in conventional hot-rolled steel portal frames. Furthermore, such sections are torsionally stiffer than zed-sections, and so have a greater resistance to lateral-torsional buckling. They also do not require the installation of anti-sag rods. The paper describes non-linear elasto plastic finite element analyses conducted on top-hat sections. The results of twenty-seven tests on four different top-hat sections are presented. Good agreement between experimental and finite element results is shown. The finite element model is then used for a parametric study to investigate the effect of different thicknesses and steel grades. Design recommendations are provided in the form of charts that can be used to assist designers when deciding which geometry of top-hat section to consider for further development. The use of the finite element method in this way exploits modern computational techniques for an otherwise difficult structural design problem and reduces the need for an expensive and time consuming full laboratory study, whilst maintaining realistic and safe coverage of the important structural design issues