A simple model of atomic interactions in noble metals based explicitly on electronic structure

A total energy tight-binding model with a basis of just one s state per atom is introduced. It is argued that this simplest of all tight-binding models provides a surprisingly good description of the structural stability and elastic constants of noble metals. By assuming inverse power scaling laws for the hopping integrals and the repulsive pair potential, it is shown that the density matrix in a perfect primitive crystal is independent of volume, and structural energy differences and equations of state are then derived analytically. The model is most likely to be of use when one wishes to consider explicitly and self-consistently the electronic and atomic structures of a generic metallic system, with the minium of computation expense. The relationship to the free-electron jellium model is described. The applicability of the model to other metals is also considered briefly.

A new look at the pulsating DB white dwarf GD 358: Line-of-sight velocity measurements and constraints on model atmospheres

We report on our findings of the bright, pulsating, helium atmosphere white dwarf GD 358, based on time-resolved optical spectrophotometry. We identify 5 real pulsation modes and at least 6 combination modes at frequencies consistent with those found in previous observations. The measured Doppler shifts from our spectra show variations with amplitudes of up to 5.5 km s-1 at the frequencies inferred from the flux variations. We conclude that these are variations in the line-of-sight velocities associated with the pulsational motion. We use the observed flux and velocity amplitudes and phases to test theoretical predictions within the convective driving framework, and compare these with similar observations of the hydrogen atmosphere white dwarf pulsators (DAVs). The wavelength dependence of the fractional pulsation amplitudes (chromatic amplitudes) allows us to conclude that all five real modes share the same spherical degree, most likely, l=1. This is consistent with previous identifications based solely on photometry. We find that a high signal-to-noise mean spectrum on its own is not enough to determine the atmospheric parameters and that there are small but significant discrepancies between the observations and model atmospheres. The source of these remains to be identified. While we infer Teff =24 kK and log g ~ 8.0 from the mean spectrum, the chromatic amplitudes, which are a measure of the derivative of the flux with respect to the temperature, unambiguously favour a higher effective temperature, 27 kK, which is more in line with independent determinations from ultra-violet spectra.

Solving the advection-dispersion equation using the discrete puff particle method

A flexible, mass-conservative numerical technique for solving the advection-dispersion equation for miscible contaminant transport is presented. The method combines features of puff transport models from air pollution studies with features from the random walk particle method used in water resources studies, providing a deterministic time-marching algorithm which is independent of the grid Peclet number and scales from one to higher dimensions simply. The concentration field is discretised into a number of particles, each of which is treated as a point release which advects and disperses over the time interval. The dispersed puff is itself discretised into a spatial distribution of particles whose masses can be pre-calculated. Concentration within the simulation domain is then calculated from the mass distribution as an average over some small volume. Comparison with analytical solutions for a one-dimensional fixed-duration concentration pulse and for two-dimensional transport in an axisymmetric flow field indicate that the algorithm performs well. For a given level of accuracy the new method has lower computation times than the random walk particle method.

Bystander-induced differentiation: a major response to targeted irradiation of a urothelial explant model.

A ureter primary explant technique, using porcine tissue sections was developed to study bystander effects under in vivo like conditions where dividing and differentiated cells are present. Targeted irradiations of ureter tissue fragments were performed with the Gray Cancer Institute charged particle microbeam at a single location (2 microm precision) with 10 3He2+ particles (5 MeV; LET 70 keV/microm). After irradiation the ureter tissue section was incubated for 7 days allowing explant outgrowth to be formed. Differentiation was estimated using antibodies to Uroplakin III, a specific marker of terminal urothelial differentiation. Even although only a single region of the tissue section was targeted, thousands of additional cells were found to undergo bystander-induced differentiation in the explant outgrowth. This resulted in an overall increase in the fraction of differentiated cells from 63.5+/-5.4% to 76.6+/-5.6%. These changes are much greater than that observed for the induction of damage in this model. One interpretation of these results is that in the tissue environment, differentiation is a much more significant response to targeted irradiation and potentially a protective mechanism.

Cumulative or sequential assessment during hermit crab shell fights: effects of oxygen on decision rules

Agonistic interactions between animals are often settled by the use of repeated signals which advertise the resource-holding potential of the sender. According to the sequential assessment game this repetition increases the accuracy with which receivers may assess the signal, but under the cumulative assessment model the repeated performances accumulate to give a signal of stamina. These models may be distinguished by the temporal pattern of signalling they predict and by the decision rules used by the contestants. Hermit crabs engage in shell fights over possession of the gastropod shells that they inhabit. During these interactions the two roles of signaller and receiver may be examined separately because they are fixed for the duration of the encounter. Attackers rap their shell against that of the defender in a series of bouts whereas defenders remain tightly withdrawn into their shells for the duration of the contest. At the end of a fight the attacker may evict the defender from its shell or decide to give up without first effecting an eviction; the decision for defenders is either to maintain a grip on its shell or to release the shell and allow itself to be evicted. We manipulated fatigue levels separately for attackers and defenders, by varying the oxygen concentration of the water that they are held in prior to fighting, and examined the effects that this has on the likelihood of each decision and on the temporal pattern of rapping. We show that the vigour of rapping and the likelihood of eviction are reduced when the attacker is subjected to low oxygen but that this treatment has no effect on rates of eviction when applied to defenders. We conclude that defenders compare the vigour of rapping with an absolute threshold rather than with a relative threshold when making their decision. The data are compatible with the cumulative assessment model and with the idea that shell rapping signals the stamina of attackers, but do not fit the predictions of the sequential assessment game.

The power of shell rapping influences rates of eviction in hermit crabs

Hermit crabs fight for ownership of shells, and shell exchange may occur after a period of shell rapping, involving the initiating or attacking crab bringing its shell rapidly and repeatedly into contact with the shell of the noninitiator or defender, in a series of bouts. The temporal pattern of rapping contains information about the motivation and/or relative resource holding potential (RHP) of the initiator and acts as a repeated signal of stamina. Here we investigated the role of the force with which the rapping is performed and how this is related to the temporal pattern of rapping by rubberizing the external surface of shells. Initiators that are prevented from rapping with their usual level of force persist with the activity for longer over the whole encounter but use fewer raps per bout and are less likely to effect an exchange than those supplied with control shells. The fact that the force of rapping affects the likelihood of a crab being victorious suggests that either the force of rapping contains information about motivation or RHP or that force directly affects noninitiators, reducing their ability to maintain an adequate grip on their shells. The data suggest that shell rapping is an agonistic signal rather than one that provides information useful to the noninitiator, as has been suggested by the negotiation model of shell exchange.

An improved elastic-viscoplastic soil model

This paper develops an improved and accessible framework for modelling time-dependent behaviour of soils using the concepts of elasticity and viscoplasticity. The mathematical description of viscoplastic straining is formulated based on a purely viscoplastic and measurable phenomenon, namely creep. The resulting expression for the viscoplastic strain rates includes a measure of both effective stress and the corresponding volumetric packing of the soil particles. In this way, the model differs from some earlier viscoplastic models and arguably provides a better conceptual description of time-dependent behaviour. Analytical solutions are developed for the simulation of drained and undrained strain-controlled triaxial compression tests. The model is then used to back-analyze the measured response of normally consolidated to moderately overconsolidated specimens of a soft estuarine soil in undrained triaxial compression. The model captures aspects of soil behaviour that cannot be simulated using time-independent elastic–plastic models. Specifically, it can capture the dependence of stress–strain relationships and undrained shear strength on strain rate, the development of irrecoverable plastic strains at constant stress (creep), and the relaxation of stresses at constant strain

Electron shell contributions to gamma-ray spectra of positron annihilation in noble gases

Gamma-ray positron annihilation spectra of the noble gases are simulated using computational chemistry tools for the bound electron wavefunctions and plane-wave approximation for the low-energy positron. The present annihilation line shapes, i.e. the full width at half maximum, Delta epsilon, of the gamma-ray annihilation spectra for He and Ar (valence) agree well with available independent atomic calculations using a different algorithm. For other noble gases they achieve moderate agreement with the experimental measurements. It is found that the contributions of various atomic electron shells to the spectra depend significantly on their principal quantum number n and orbital angular momentum quantum number l. The present study further reveals that the outermost ns electrons of the noble gases exhibit spectral line shapes in close agreement with those measured, indicating (as expected) that the measurements are not due to a simple sum over the momentum densities for all atomic electrons. The robust nature of the present approach makes it possible for us to proceed to more complex molecular systems using the tools of modern computational chemistry.

Chemical etching of optical fibre tips - experiment and model

The formation of chemically etched fibre tips for use in optical scanning probe microscopy is addressed. For tips formed at a cleaved fibre end in the bulk of a buffered HF acid solution the morphological features (tip height, cone angle) are found to depend strongly on the temperature and etchant composition. The tip formation process is analysed and explained in terms of a simple model in which the only pertinent physical parameters are the fibre core diameter and etch rates of the fibre core and cladding. The etch rates are determined in separate experiments as a function of temperature (in the range 24-50 degreesC) for etchant solutions of de ionised water: 50% HF acid: 40% NH4F in the volume ratio 1 : 1 : X for X=2, 4 and 6, and used in the model to yield a correct description of the experimental tip cone angles. The model is successfully extended to the intriguing case of negative tip formation which initiates in a normal, positive tip structure. By contrast, tip formation in the meniscus region of a bare fibre/etchant/organic solvent system is found to be independent of etchant composition and temperature. (C) 2000 Elsevier Science B.V. All rights reserved.

Primitive living chitons: Morphological cladistic analysis as a model for character evaluation

Chitons are often referred to as “living fossils” in part because they are proposed as one of the earliest-diverging groups of living molluscs, but also because the gross morphology of the polyplacophoran shell has been conserved for hundreds of millions of years. As such, the analysis of evolution and radiation within polyplacophorans is of considerable interest not only for resolving the shape of pan-molluscan phylogeny but also as model organisms for the study of character evolution. This study presents a new, rigorous cladistic analysis of the morphological characters used in taxonomic descriptions for chitons in the living suborder Lepidopleurina Thiele, 1910 (the earliest-derived living group of chitons). Shell-based characters alone entirely fail to recover any recognized subdivisions within the group, which may raise serious questions about the application of fossil data (from isolated shell valves). New analysis including characters from girdle armature and gill arrangements recovers some genera within the group but also points to the lack of monophyly within the main genus Leptochiton Gray, 1847. Additional characters from molecular data and soft anatomy, used in combination, are clearly needed to resolve questions of chiton relationships. However, the data sets currently available already provide interesting insights into the analytical power of traditional morphology as well as some knowledge about the early evolution and radiation of this group.

The effect of simvastatin on bone formation and ceramic resorption in a peri-implant defect model

Experimental use of statins as stimulators of bone formation suggests they may have widespread applicability in the field of orthopaedics. With their combined effects on osteoblasts and osteoclasts, statins have the potential to enhance resorption of synthetic materials and improve bone ingrowth. In this study, the effect of oral and local administration of simvastatin to a 0 tricalcium phosphate (beta TCP)-filled defect around an implant was compared with recombinant human bone morphogenetic protein 2 (rhBMP2). On hundred and sixty-two Sprague-Dawley rats were assigned to treatment groups: local application of 0.1, 0.9 or 1.7 mg of simvastatin, oral simvastatin at 5, 10 or 50 mg kg(-1) day(-1) for 20 days, local delivery of I or 10 mu g of rhBMP2, or control. At 6 weeks rhBMP2 increased serum tartrate-resistant acid phosphatase 5b levels and reduced PTCP area fraction, particle size and number compared with control, suggesting increased osteoclast activity. There was reduced stiffness and increased mechanical strength with this treatment. Local simvastatin resulted in a decreased mineral apposition rate at 6 weeks and increased fibrous area fraction, PTCP area fraction, particle size and number at 26 weeks. Oral simvastatin had no effect compared with control. Local application of rhBMP2 increased resorption and improved mechanical strength whereas simvastatin was detrimental to healing. Oral simvastatin was ineffective at promoting either ceramic resorption or bone formation. The effect of statins on the repair of bone defects with graft substitute materials is influenced by its bioavailability. Thus, further studies on the optimal delivery system are needed. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Comment on “Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests”

The many-electron-correlated scattering (MECS) approach to quantum electronic transport was investigated in the linear-response regime [I. Bâldea and H. Köppel, Phys. Rev. B 78, 115315 (2008). The authors suggest, based on numerical calculations, that the manner in which the method imposes boundary conditions is unable to reproduce the well-known phenomena of conductance quantization. We introduce an analytical model and demonstrate that conductance quantization is correctly obtained using open system boundary conditions within the MECS approach.

The Ectocarpus genome and the independent evolution of multicellularity in brown algae

Brown algae (Phaeophyceae) are complex photosynthetic organisms with a very different evolutionary history to green plants, to which they are only distantly related(1). These seaweeds are the dominant species in rocky coastal ecosystems and they exhibit many interesting adaptations to these, often harsh, environments. Brown algae are also one of only a small number of eukaryotic lineages that have evolved complex multicellularity (Fig. 1). We report the 214 million base pair (Mbp) genome sequence of the filamentous seaweed Ectocarpus siliculosus (Dillwyn) Lyngbye, a model organism for brown algae(2-5), closely related to the kelps(6,7) (Fig. 1). Genome features such as the presence of an extended set of light-harvesting and pigment biosynthesis genes and new metabolic processes such as halide metabolism help explain the ability of this organism to cope with the highly variable tidal environment. The evolution of multicellularity in this lineage is correlated with the presence of a rich array of signal transduction genes. Of particular interest is the presence of a family of receptor kinases, as the independent evolution of related molecules has been linked with the emergence of multicellularity in both the animal and green plant lineages. The Ectocarpus genome sequence represents an important step towards developing this organism as a model species, providing the possibility to combine genomic and genetic(2) approaches to explore these and other(4,5) aspects of brown algal biology further.

Role of endoreduplication and apomeiosis during parthenogenetic reproduction in the model brown alga Ectocarpus

The filamentous brown alga Ectocarpus has a complex life cycle, involving alternation between independent and morphologically distinct sporophyte and gametophyte generations. In addition to this basic haploid–diploid life cycle, gametes can germinate parthenogenetically to produce parthenosporophytes. This article addresses the question of how parthenosporophytes, which are derived from a haploid progenitor cell, are able to produce meiospores in unilocular sporangia, a process that normally involves a reductive meiotic division.
We used flow cytometry, multiphoton imaging, culture studies and a bioinformatics survey of the recently sequenced Ectocarpus genome to describe its life cycle under laboratory conditions and the nuclear DNA changes which accompany key developmental transitions.
Endoreduplication occurs during the first cell cycle in about one-third of parthenosporophytes. The production of meiospores by these diploid parthenosporophytes involves a meiotic division similar to that observed in zygote-derived sporophytes. By contrast, meiospore production in parthenosporophytes that fail to endoreduplicate occurs via a nonreductive apomeiotic event.
Our results highlight Ectocarpus’s reproductive and developmental plasticity and are consistent with previous work showing that its life cycle transitions are controlled by genetic mechanisms and are independent of ploidy.

Making Sense of Leaving Care: The contribution of Bridges Model of Transition to Understanding the Psycho-social process.

This paper is based on research into the transition of young people leaving public care in Romania. Using this specific country example, the paper aims to contribute to present understandings of the psycho-social transition of young people from care to independent living by introducing the use of Bridges (2002) to build on existing theories and literature. The research discussed involved mixed methods design and was implemented in three phases: semi-structured interviews with 34 care leavers, focus groups with 32 professionals, and a professional-service user working group. The overall findings confirmed that young people experience two different, but interconnected transitions - social and psychological - which take place at different paces. A number of theoretical perpectives are explored to make sense of this transition including attachment theory, focal theory and identity. In addition, a new model for understanding the complex process of transitions was adapted from Bridges’ (2002) to capture the clear complexity of transition which the findings demonstrated in terms of their psycho-social transition. The paper concludes with messages for leaving and after care services with an emphasis on managing the psycho-social transition from care to independent living.