Large-scale quantum mechanical simulations of high- Z metals

High-Z metals constitute a particular challenge for large-scale ab initio electronic-structure calculations, as they require high resolution due to the presence of strongly localized states and require many eigenstates to be computed due to the large number of electrons and need to accurately resolve the Fermi surface. Here, we report recent findings on high-Z metals, using an efficient massively parallel planewave implementation on some of the largest computational architectures currently available. We discuss the particular architectures employed and methodological advances required to harness them effectively. We present a pair-correlation function for U, calculated using quantum molecular dynamics, and discuss relaxations of Pu atoms in the vicinity of defects in aged and alloyed Pu. We find that the self-irradiation associated with aging has a negligible effect on the compressibility of Pu relative to other factors such as alloying. The US Goverment’s right to retain a non-exclusive, royalty-free license in and to any copyright is acknowledged.     

Believing what you feel: Using proprioceptive feedback to reduce unilateral neglect.

Unilateral spatial neglect declines when participants reach to grip the center of long metal rods compared with when they point to the perceived center, suggesting that visuomotor control systems are less affected by neglect than other representational systems (I. H. Robertson, D. Nico, & B. Hood, 1995). In this study, 16 participants with unilateral left neglect actually picked up rods, and we predicted short-term improvements in neglect because of induced conflict between a phenomenally symmetrical visual world on the one hand and a proprioceptively conveyed rightward-biased world on the other. With participants serving as their own controls, significant short-term improvements in neglect were found on 2 out of 4 neglect tasks after participants experienced proprioceptive feedback discrepant from the judgments they made on the basis of visual information alone. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Synthesis of Pt nanocrystals with different shapes using the same protocol to optimize their catalytic activity toward oxygen reduction

Engineering the shape and thus surface structure of Pt nanocrystals is an effective strategy for optimizing their catalytic activities toward various reactions. However, different protocols are typically used to produce Pt nanocrystals with distinctive shapes, making it difficult to directly compare their catalytic activities owing to the complication of surface contamination. Here we demonstrate that Pt nanocrystals with a variety of shapes, including those enclosed with low- or high-index facets, can be synthesized using the same protocol by simply adjusting the concentration of reducing agent and/or the reaction time. Specifically, when the reducing agent was used at a relatively low concentration, Pt truncated cubes, cuboctahedrons, truncated octahedrons, and octahedrons were produced sequentially upon the increase in reaction time. When 67% more reducing agent was used, Pt cubes and concave cubes were obtained consecutively as the reaction time was prolonged. Our quantitative analysis suggests that the diversity of shape and difference in size can be resulted from the difference in reduction kinetics. In evaluating their structure–activity relationship for oxygen reduction, it was established that the high-index facets on Pt concave cubes possessed a specific activity of 6.3 and 1.3 times greater than those of Pt cubes and octahedrons exposed by {1?0?0} and {1?1?1} facets, respectively. This work not only offers a general method for the synthesis of Pt nanocrystals having diverse shapes and thus different types of facets but also highlights the significance of reduction kinetics in controlling the structure evolution of other metal nanocrystals.     

Psychosexual development of women with congenital adrenal hyperplasia

Women with congenital adrenal hyperplasia (CAH) (N = 31) and their unaffected sisters or female cousins (N = 15) participated in a study of psychosexual development. All participants were > or = 18 years of age (mean age, 25 years; range, 18-40). Comparisons were also made between the CAH women with the salt-wasting (SW) form of the disorder and those with simple virilization (SV). A psychosexual assessment protocol examined six variables: (1) sex assignment at birth (probands only); (2) recalled sex-typed behavior during childhood; (3) gender identity and gender role identification in adulthood; (4) relationship status; (5) sexual orientation in fantasy; and (6) sexual orientation in behavior. Salt-wasting status and sex assignment at birth were also ascertained for the CAH women who either refused to participate in the study (N = 10) or could not be traced (N = 13). Compared to the controls, the women with CAH recalled more cross-gender role behavior and less comfort with their sense of "femininity" during childhood. The two groups did not differ in degree of gender dysphoria in adulthood, although the probands showed more cross-gender role identification. Three of the nonparticipant probands were living, as adults, in the male social role (2 reared from birth as boys and 1 who changed from the female to the male social role during adolescence). The CAH women and the controls did not differ in relationship status (married/cohabiting vs. single). The CAH women had lower rates of exclusive heterosexual fantasy and fewer sexual experiences with men than the controls; however, the CAH women did not have more sexual experiences with women than the controls. Comparisons between the SW and SV revealed several differences: the SW were less likely to be assigned to the female sex at birth, recalled more cross-gender role behavior during childhood, were less likely to be married or cohabiting, and had lower rates of sexual experiences with men. The results were discussed in relation to the effects of prenatal androgens on psychosexual differentiation.     

Factors affecting the rate of metmyoglobin accumulation in pre-packaged beef

Factors affecting the rate of discoloration of pre-packaged beef have been compared quantitatively in a number of experimental animals. Inter-muscular variability is the most important single factor and ranges from the stable M. longissimus dorsi to the unstable M. psoas major, the degree of discoloration of the latter muscle being almost eight times greater after 96 h storage at 0°C. Among other intrinsic factors studied, age post mortem has a slight accelerating effect while pH, within the narrow range exhibited by experimental animals, has no effect. Inter-animal variability also has an effect, but only a slight one.

Of the extrinsic factors studied, temperature is most important from a practical standpoint, the degree of discoloration after 96 h storage at 10°C ranging from two to five times that at 0°C, depending on the muscle. Light produces only a minor accelerating effect but UV produces serious discoloration in all muscles within hours, even at 0°C. Slight differences exist between packaging films but these are not commercially significant.     

A Decision-Theoretic Approach to Network Fault Diagnosis and Follow-up Action

Fault management and security of computer networks present new challenges of increasing complexity. Decision procedures for fault diagnosis, security-related threats, and follow-up actions must, however, be evaluated on the basis of sound theoretical foundations and economic costs of various strategies. This paper presents a minimum expected cost solution for fault diagnosis and corrective actions. Several notions new to fault management are introduced. The methodology is applicable to both non-malicious and malicious faults. As a novel security-related application, the problem of choosing between two strategies for containing the spread of network worms is discussed.     

Aggregate effects and measuring regional dynamics

Empirical models of regional adjustment often control for aggregate effects when estimating the impact of region-specific shocks on local economies. It is, however, difficult to filter out the effects of aggregate shocks—such as oil shocks, uncertainty shocks, or national recessions—because the incidence of these shocks varies across space and time. We propose an improved econometric method to control for this form of spatiotemporal heterogeneity, thereby yielding more accurate estimation of the effects of local shocks on regional economies. Applying the method to US states, we find that labour demand shocks are mostly absorbed through changes in participation; the migration response to these shocks is limited; and recoveries are highly protracted     

Potential use of chemical cues for colony-mate recognition in the big brown bat,Eptesicus fuscus

Bats should benefit from recognition of their roost-mates when colonies form stable social units that persist over time. We used Y-maze experiments and gas chromatography–olfactometry (GC-O) to evaluate whether female big brown bats Eptesicus fuscus (Chiroptera: Vespertilionidae) use chemical cues to distinguish among conspecifics. In dual-choice Y-maze experiments, females chose the scent of another female from their own roost over a conspecific female from a different roost in a majority of trials. Analysis of total body odors using GC-O suggests that individuals from a given colony may share a more common odor signature with roost-mates than with non-roost-mate conspecifics. Using four principle components derived from 15 odor variables, discriminant function analysis correctly assigned most individuals to the correct colony.     

LiF:Mg,Cu,P 'pin worms': miniature detectors for brachytherapy dosimetry

Dose measurements in brachytherapy 192Ir implants are often difficult due to large dose gradients and complex photon spectra. Therefore, tissue-equivalent detectors with a high spatial resolution, such as the highly promising LiF:Mg,Cu,P thermoluminescent detectors (TLDs) are required. It was the aim of the present work to ascertain if miniature LiF:Mg,Cu,P TLDs can effectively measure the dose distribution around 192Ir implants. 'Pin worm' TLDs (type MCP, diameter 0.6 mm, length 2 mm) were compared with GR-200R (SSDL, Beijing) rods cut in half. The TLDs were tested for reproducibility and energy dependence using high dose rate (HDR) and low dose rate (LDR) brachytherapy units. 192Ir measurements were performed in a tissue equivalent phantom accommodating hollow needles and catheters routinely used in brachytherapy. Pin worms had an average reproducibility of less than +/-2% (1 SD) and a detection limit of less than 10 microGy. The small dimensions of the pin worms allowed their placement within brachytherapy needles and catheters. The measured relative dose distribution was in good agreement with the predictions of a computerised treatment planning system (ADAC Pinnacle); however, limitations in the TLD energy correction did not allow for absolute dose comparison.