An empirical potential for simulating vacancy clusters in tungsten.

We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100-1300 K, the temperature range generally associated with stage IV recovery.

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.

Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials.

Knowledge of mechanical and physical property evolution due to irradiation damage is essential for the development of future fission and fusion reactors. Ion-irradiation provides an excellent proxy for studying irradiation damage, allowing high damage doses without sample activation. Limited ion-penetration-depth means that only few-micron-thick damaged layers are produced. Substantial effort has been devoted to probing the mechanical properties of these thin implanted layers. Yet, whilst key to reactor design, their thermal transport properties remain largely unexplored due to a lack of suitable measurement techniques. Here we demonstrate non-contact thermal diffusivity measurements in ion-implanted tungsten for nuclear fusion armour. Alloying with transmutation elements and the interaction of retained gas with implantation-induced defects both lead to dramatic reductions in thermal diffusivity. These changes are well captured by our modelling approaches. Our observations have important implications for the design of future fusion power plants.

Tensions generated in a lateral fabellotibial suture model. Comparison of methods of application of tension, fixation of tension and suture material.

OBJECTIVES: To compare suture tension on a simulated lateral fabellotibial suture model using various methods of application of tension, fixation, and suture materials. METHODS: Veterinarians constructed simulated lateral fabellotibial suture constructs on a tying stand with a force sensor. Participants used combinations of 45 kg test monofilament nylon, metric 7 braided polyethylene, crimps, crimper, or knots, with their choice of instruments to secure the constructs. The tension in completed constructs was measured and comparisons were made between nylon and polyethylene, the use of crimps compared to knots, and the use of a mechanical distractor compared to hand tightening techniques. A value of p <0.05 was considered significant. RESULTS: Fifty-eight veterinarians created 72 lateral suture constructs. Final tensions generated ranged from 1.4-171.0N. The median tension of nylon sutures (43.9N ± 44.7N) was significantly greater than polyethylene sutures (9.5 N ± 19.6N). The median tension of constructs secured with crimps (62.8N ± 42.4N) was significantly greater than constructs secured with knots (11.8 N ± 14.8N). The mechanical distractor generated significantly higher median tension (78N ± 50.4N), compared to methods without the device (18.6 N ± 25.1N). CLINICAL SIGNIFICANCE: There was a large variability in the tension generated in simulated lateral fabellotibial constructs. Veterinarians who used nylon, crimps, and the mechanical tensioner generated constructs with greater tensions.

Elastic trapping of dislocation loops in cascades in ion-irradiated tungsten foils.

Using in situ transmission electron microscopy (TEM), we have observed nanometre scale dislocation loops formed when an ultra-high-purity tungsten foil is irradiated with a very low fluence of self-ions. Analysis of the TEM images has revealed the largest loops to be predominantly of prismatic 1/2〈111〉 type and of vacancy character. The formation of such dislocation loops is surprising since isolated loops are expected to be highly mobile, and should escape from the foil. In this work we show that the observed size and number density of loops can be explained by the fact that the loops are not isolated-the loops formed in close proximity in the cascades interact with each other and with vacancy clusters, also formed in cascades, through long-range elastic fields, which prevent the escape of loops from the foil. We find that experimental observations are well reproduced by object Kinetic Monte Carlo simulations of evolution of cascades only if elastic interaction between the loops is taken into account. Our analysis highlights the profound effect of elastic interaction between defects on the microstructural evolution of irradiated materials.

Quantum-classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals.

By simulating the passage of heavy ions along open channels in a model crystalline metal using semi-classical Ehrenfest dynamics we directly investigate the nature of non-adiabatic electronic effects. Our time-dependent tight-binding approach incorporates both an explicit quantum mechanical electronic system and an explicit representation of a set of classical ions. The coupled evolution of the ions and electrons allows us to explore phenomena that lie beyond the approximations made in classical molecular dynamics simulations and in theories of electronic stopping. We report a velocity-dependent charge-localization phenomenon not predicted by previous theoretical treatments of channelling. This charge localization can be attributed to the excitation of electrons into defect states highly localized on the channelling ion. These modes of excitation only become active when the frequency at which the channelling ion moves from interstitial point to equivalent interstitial point matches the frequency corresponding to excitations from the Fermi level into the localized states. Examining the stopping force exerted on the channelling ion by the electronic system, we find broad agreement with theories of slow ion stopping (a stopping force proportional to velocity) for a low velocity channelling ion (up to about 0.5 nm fs(-1) from our calculations), and a reduction in stopping power attributable to the charge localization effect at higher velocities. By exploiting the simplicity of our electronic structure model we are able to illuminate the physics behind the excitation processes that we observe and present an intuitive picture of electronic stopping from a real-space, chemical perspective.

Thermal tweezers for nano-manipulation and trapping of interacting atoms or nanoparticles on crystalline surfaces.

Thermal tweezers is an all-optical nanofabrication technique where surface thermophoresis due to holographically induced strong temperature modulation is used for parallel manipulation and trapping of adatoms and adparticles with nanoscale resolution. This paper conducts the detailed numerical analysis of thermal tweezers in the presence of significant interaction between the adparticles on the surface. In particular, we demonstrate that the considered inter-particle interactions result in a significant enhancement of the surface thermophoretic effect and substantially increases modulation of particle concentration on the surface. In addition, we predict the possibility to achieve adparticle confinement on the surface to strongly sub-wavelength regions ∼12 times smaller than the vacuum wavelength of the optical radiation. A numerical approach to surface diffusion of interacting nanoparticles and adatoms is developed, the Monte Carlo interaction method, and its applicability conditions and limitations are discussed. The obtained results will be important for better understanding of the fundamental aspects of surface thermophoresis, as well as the development of new approaches to nano-patterning of surfaces for engineering their optical, electronic, chemical, and mechanical properties by means of the directed self-assembly of nanoparticles and adatoms.

Electronic excitations and their effect on the interionic forces in simulations of radiation damage in metals.

Using time-dependent tight-binding simulations of radiation damage cascades in a model metal we directly investigate the nature of the excitations of a system of quantum mechanical electrons in response to the motion of a set of classical ions. We furthermore investigate the effect of these excitations on the attractive electronic forces between the ions. We find that the electronic excitations are well described by a Fermi-Dirac distribution at some elevated temperature, even in the absence of the direct electron-electron interactions that would be required in order to thermalize a non-equilibrium distribution. We explain this result in terms of the spectrum of characteristic frequencies of the ionic motion. Decomposing the electronic force into four well-defined components within the basis of instantaneous electronic eigenstates, we find that the effect of accumulated excitations in weakening the interionic bonds is mostly (95%) accounted for by a thermal model for the electronic excitations. This result justifies the use of the simplifying assumption of a thermalized electron system in simulations of radiation damage with an electronic temperature dependence and in the development of temperature-dependent classical potentials.

An investigation of misoprostol in the promotion of wound healing.

Misoprostol is a synthetic analogue of prostaglandin E1 that is known to attenuate the inflammatory process and promote collagen formation by inhibiting IL-1 and TNF. The objective of this study was to determine if the application of misoprostol wound powder to open wounds in dogs would modulate inflammation and decrease wound healing time. This prospective randomized study included 20 dogs with 281 surgically created 8 mm open wounds over the dorsum. The wounds were assigned to one of three treatments: control (no treatment), treatment (misoprostol powder with 'avicel'), or vehicle ('avicel' alone). Open wounds were digitally photographed on days zero, one, three, seven, 10, and 15 to measure wound size. All wounds were harvested at day 15 and evaluated histologically for evidence of edema, inflammation, necrosis, and collagen characteristics. Amount of epithelialization of open wounds was not significantly different among the groups at days three, seven, 10, and 15. The vehicle treated wounds were found to have a significantly higher degree of necrosis in comparison to control and treatment wounds. The control wounds had significantly lower scores for deep inflammation. All of the other parameters evaluated including location of wound, oedema, and characteristics of collagen fibres in the wound showed no significance among groups. However, the total wound score for the misoprostol was statistically higher than that for the control wounds. Therefore the value of using misoprostol wound powder with 'avicel' as the vehicle to enhance wound healing cannot be substantiated by the results of this study.

Resonant coupling between bulk waves and guided modes in a dielectric slab with a thick holographic grating.

What we believe to be a new type of resonant coupling of an incident bulk wave into guided modes of a slab with a thick holographic grating is shown to occur in the presence of strong frequency detunings of the Bragg condition. This happens through the reflection of the strongly noneigen +1 diffracted order with the slab-grating boundaries, the resultant reflected waves forming a guided slab mode. Rigorous coupled-wave analysis is used for the numerical analysis of the predicted resonant effects. Possible applications include enhanced options for the design of multiplexing and demultiplexing systems, optical signal-processing devices, optical sensors, and measurement techniques.

Variability in spore germination response by strains of proteolytic Clostridium botulinum types A, B and F.

AIMS: The objective of the study was to evaluate the variability of germination response of 10 strains of proteolytic Clostridium botulinum. METHODS AND RESULTS: An automated turbidometric method was used to follow the fall in optical density. Spores of proteolytic Cl. botulinum germinated in response to l-alanine alone, with rate and extent of germination increased by addition of l-lactate or bicarbonate ions. Other hydrophobic amino acids also triggered germination of spores of proteolytic Cl. botulinum but not AGFK and inosine, germinants for Bacillus subtilis or B. cereus. CONCLUSIONS: Unlike spores of nonproteolytic Cl. botulinum, all proteolytic Cl. botulinum germinate in hydrophobic l-amino acids without l-lactate. However, a great variability of response to germinant is evidenced between the species. SIGNIFICANCE AND IMPACT OF THE STUDY: The selection of a model strain to study germination of Cl. botulinum spores should consider the variability in sensitivity to germinants shown in this work. In particular, the sequenced strain ATCC 3502 may not be the most appropriate model for germination studies.

Ultrasonographic findings in 50 dogs with retrobulbar disease.

Records of 50 dogs with signs of retrobulbar disease that had ultrasonography and diagnosis based on results of cytopathology or histopathology were reviewed retrospectively. Abnormalities were identified ultrasonographically in 43 (86%) dogs. Mass effect was identified in 42% of dogs with neoplasia and 30% of dogs with abscess. Ten of 11 (91%) orbital bone lesions were in dogs with retrobulbar neoplasia. A cavitary lesion was recognized ultrasonographically in 75% of dogs with salivary mucocele and 50% of dogs with retrobulbar abscess. Neoplasms occurred predominantly on the ventral or medial aspect of the orbit, or both, which reflects invasion by nasal or sinus neoplasms. Presence of orbital bone lesions or a mass on the medial aspect of the orbit suggests neoplasia; however, other ultrasonographic signs were nonspecific.

Release of luteinizing hormone from the anterior pituitary gland in vitro can be concurrently regulated by at least three peptides: gonadotropin-releasing hormone, oxytocin and neuropeptide Y.

Normal action of the female ovulatory cycle is dependent on a surge of luteinizing hormone (LH) from the pituitary. Regulation of the levels of LH is therefore vital to reproductive function. It has long been established that gonadotropin-releasing hormone (GnRH) is an important component of the regulatory processes. Other peptides, including oxytocin and neuropeptide Y (NPY), have also been observed to affect LH activities. However, the possibility of the concurrent actions of these peptides has rarely been considered despite their documented presence in the hypophyseal blood during pro-oestrus. In this study, the direct effects of oxytocin and NPY on LH release were studied, as well as the effects of both peptides simultaneously. Also, pituitaries were stimulated with GnRH, and the effects of pre-exposure of the pituitary tissue to oxytocin or NPY were investigated. Further, the effect of oxytocin and NPY together on GnRH stimulation of LH release was determined. Anterior pituitaries were collected from adult female rats on the morning of pro-oestrus. Hemipituitaries were cut in two and placed in a chamber of a perifusion system. The pituitary tissue was perifused with medium alone, oxytocin and NPY, separately or in combination, for 2 h after an initial 100-min equilibration period with no peptide present. Fractions of eluate were collected and LH was measured by radioimmunoassay. LH output was stimulated by both oxytocin (p < 0.01) and NPY (p < 0.02). Furthermore, the addition of NPY to oxytocin during the perifusion elicited a further increase in LH release (p < 0.05). The pituitary tissue was exposed to a 4-min pulse of GnRH after 220 min. Stimulation of LH release by GnRH was synergistically augmented by exposure of the tissue to either oxytocin (p < 0.01) or NPY (p < 0.05) for the immediately preceding 2 h. When NPY was added to oxytocin in the perifusion medium, stimulation of LH release by GnRH was increased even further (p < 0.05). Oxytocin also synergistically enhanced the effect of a second, primed GnRH pulse, whereas the effect of NPY was less robust. This study therefore demonstrated that LH release is modified in the presence of oxytocin, NPY or GnRH alone, and also that combinations of the peptides produce further variations in LH output. Therefore, the concentrations of LH that are present in vivo are likely to be at least partly the result of the co-ordinated effects of combinations of peptides acting on the pituitary.

Interaction between arginine vasopressin- and raised extracellular potassium-stimulated pathways in adrenocorticotropin secretion.

The intracellular regulation of adrenocorticotropin (ACTH) secretion from pituitary corticotroph cells was investigated by simultaneously exposing cultured ovine corticotrophs to arginine vasopressin (AVP) and raised extracellular K+ concentration ([K+]e). Both of these secretagogues activate L-type voltage-sensitive calcium channels (L-VSCC) as part of their respective ACTH secretory responses. When given together at high concentrations, AVP and raised [K+]e caused ACTH responses that were smaller in magnitude than the sum of the individual responses. However, at low agonist concentrations the simultaneous responses were greater in magnitude (i.e., synergistic). Further investigation suggested that activation of protein kinase C (PKC), which is part of the AVP-induced intracellular signalling pathway, is necessary and sufficient for the generation of the synergistic response, although it is not obligatory for AVP-induced ACTH release.

Effect of pH and NaCl on growth from spores of non-proteolytic Clostridium botulinum at chill temperature.

The effect of combinations of temperature (2 degrees, 3 degrees, 4 degrees, 5 degrees, 8 degrees and 10 degrees C), pH (5.0-7.2) and NaCl (0.1-5.0% w/w) on growth from spores of non-proteolytic Clostridium botulinum types B, E and F was determined using a strictly anaerobic medium. Inoculated media were observed weekly for turbidity, and tests were made for the presence of toxin in conditions that approached the limits of growth. Growth and toxin production were detected at 3 degrees C in 5 weeks, at 4 degrees C in 3/4 weeks and at 5 degrees C in 2/3 weeks. The resulting data define growth/no growth boundaries with respect to low temperature, pH, NaCl and incubation time. This is important in assessment of the risk of growth and toxin production by non-proteolytic Cl. botulinum in minimally processed chilled foods.

Predictive model of the effect of temperature, pH and sodium chloride on growth from spores of non-proteolytic Clostridium botulinum.

Non-proteolytic strains of Clostridium botulinum are capable of growth at chill temperatures and thus pose a potential hazard in minimally-processed chilled foods. The combined effect of pH (5.0-7.3), NaCl concentration (0.1-5.0%) and temperature (4-30 degrees C) on growth of non-proteolytic C. botulinum in laboratory media was studied. Growth curves at various combinations of pH, NaCl concentration and temperature were fitted by the Gompertz and Baranyi models, and parameters derived from the curve-fit were modelled. Predictions of growth from the models were compared with data in the literature and this showed them to be suitable for use with fish, meat and poultry products. This model should contribute to ensuring the safety of minimally-processed foods with respect to non-proteolytic C. botulinum.

Inhibitory effect of combinations of heat treatment, pH, and sodium chloride on a growth from spores of nonproteolytic Clostridium botulinum at refrigeration temperature.

Nonproteolytic strains of Clostridium botulinum will grow at refrigeration temperatures and thus pose a potential hazard in minimally processed foods. Spores of types B, E, and F strains were used to inoculate an anaerobic meat medium. The effects of various combinations of pH, NaCl concentration, addition of lysozyme, heat treatment (85 to 95 degrees C), and incubation temperature (5 to 16 degrees C) on time until growth were determined. No growth occurred after spores were heated at 95 degrees C, but lysozyme improved recovery from spores heated at 85 and 90 degrees C.

Oxytocin augmentation of gonadotropin-releasing hormone-stimulated luteinizing hormone release is modulated by cyclic AMP.

Oxytocin has been previously shown to augment GnRH-stimulated LH release. However it is currently unknown which intracellular mediators participate in the process. In this study, after preincubation with oxytocin for 3 hours, quartered pituitaries were stimulated for 15 minutes with GnRH. The effects of diBucAMP, a cell permeable analog of cAMP, and DDA, an adenyl cyclase inhibitor, on the augmentation by oxytocin were investigated. Although addition of diBucAMP increased GnRH-stimulated LH release, it inhibited the augmentation by oxytocin of the response to GnRH. On the other hand addition of DDA induced an increased augmentation by oxytocin. These results indicate that intracellular cAMP inhibits the augmentory activity of oxytocin, and suggest that oxytocin modulation of GnRH action in vivo would be optimal when the hormonal milieu results in reduced levels of cAMP.

Oxytocin modulates the luteinizing hormone response of the rat anterior pituitary to gonadotrophin-releasing hormone in vitro.

Although GnRH is believed to be the primary secretagogue for LH, oxytocin has also been shown to stimulate LH release from the anterior pituitary. We investigated the possibility that the two secretagogues interact in the modulation of LH release. Anterior pituitaries were removed from adult female rats at pro-oestrus, and tissue pieces were pre-incubated in oxytocin for 3 h prior to being stimulated with 15 min pulses of GnRH. LH output over the 1 h period from the beginning of the GnRH pulse was determined. Control incubations were carried out in the absence of oxytocin, and background secretory activities without GnRH stimulation were also determined. Tissue which was pre-exposed to oxytocin (0.012-1.25 microM) had an increased LH response to GnRH (1.25 nM). The increase was larger than the sum of the LH outputs obtained with oxytocin and GnRH separately, revealing that oxytocin synergistically enhanced LH secretion elicited by GnRH (P < 0.05; ANOVA). If stimulation by GnRH was delayed for 2 h after incubation with oxytocin, an increase in LH secretion was still observed, indicating that oxytocin-induced modulation did not rapidly disappear. Oxytocin pre-incubation was observed to result in an increase of maximal GnRH-induced LH output (P < 0.001; t-test), as well as an increase of intermediate responses. The LH response of the anterior pituitary to subsequent pulses of GnRH was modified by the self-priming process. The effect of oxytocin pretreatment on the response of primed tissue to GnRH was also investigated.(ABSTRACT TRUNCATED AT 250 WORDS)

Homologous down-regulation of gonadotropin-releasing hormone receptor sites and messenger ribonucleic acid transcripts in alpha T3-1 cells.

GnRH is known to down-regulate its pituitary receptors by mechanisms that include endocytosis of the agonist-receptor complex. To evaluate the extent to which changes in receptor synthesis contribute to this process, the effects of GnRH and its analogs on GnRH receptor number and messenger RNA (mRNA) levels were analyzed in the alpha T3-1 gonadotroph cell line. Treatment with GnRH or its potent agonist analog, des-Gly10-[D-Ala6]GnRH N-ethylamide, reduced GnRH receptor number in a time- and dose-dependent manner, with a half-maximal decrease in response to 10(-6) M GnRH or agonist analog by 75 min. The maximum decrease in receptor number (to 31% of the control value) was sustained for up to 72 h. In alpha T3-1 cells incubated with 10(-8) M GnRH or agonist analog, the GnRH receptors fell by 28% and 46% after 2 h, respectively; no change in receptors occurred after treatment with 10(-8) M GnRH antagonist ([D-pGlu1,D-Phe2,D-Trp3,6]GnRH). Time- and dose-dependent reductions in the level of receptor mRNA were also observed after treatment of alpha T3-1 cells with GnRH and the agonist analog. However, the maximal reduction in mRNA levels (to 60-70% of the control value) was consistently less than the decline in receptor number. These results indicate that the mechanism of GnRH receptor down-regulation in alpha T3-1 gonadotrophs includes reduction of receptor synthesis secondary to decreases in receptor mRNA levels. The finding that reductions in mRNA levels were relatively less than the decreases in receptor number is consistent with the involvement of additional mechanisms, including endocytosis and degradation, in down-regulation of the GnRH receptor.