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)     

Eight cases of pyelo-ureteral junction syndrome treated by laparoscopic surgery

From may 1994 to may 1995, eight consecutive patients with symptomatic congenital ureteropelvic junction syndrome (UPJS) were treated by pyeloplasty as described by Anderson, Hynes and Küss by laparoscopic surgery. Three patients had a lower pole artery crossing the anterior surface of the junction and two had a giant renal pelvis. The mean operating time was 120 minutes (min: 90 min; max: 147 min) and the mean hospital stay in the absence of complications (one case) was 3.5 days (min: 1.5 day; max: 8 days). This one complication was due to a postoperative fistula resulting from a technical error requiring an additional fortnight in hospital. All the patients are evaluable at three months. All are asymptomatic and the radiological results showed frank improvement in seven out of eight cases, while the dynamic appearance was improved in the other case. UPJS can be treated by laparoscopic surgery according to proven surgical principles, provided it is performed in a perfectly equipped operating room, by a surgeon and operating team experienced in this type of surgery.     

Toward two-dimensional self-organization of nanostructures using wafer bonding and nanopatterned silicon surfaces

The structure of ultrathin silicon layers obtained by molecular hydrophobic bonding is investigated. The twist and tilt angles between the two crystals are accurately controlled. The buried Si|Si interface is observed by transmission electron microscopy and by grazing incidence X-ray techniques. For low twist angle values (/spl psi/<5/spl deg/) plane view observations reveal well-defined dislocation networks. Cross-section observations give evidence that the dislocation networks are localized at the bonding interfacial plane with no threading dislocation. Grazing incidence small angle X-ray scattering measurements confirm the good quality of the bonding interface as well as the quality of the dislocation networks. Grazing incidence X-ray diffraction is also used and shows the long-range order of the periodic strain field in the silicon layer. It shows, especially, the interaction between the dislocations. X-ray reflectivity was employed and estimated that the interfacial thickness (i.e., thickness of the bonding) lower than 1 nm decreases when the twist angle increases. The nanopatterned surface is then investigated by scanning tunneling microscopy and X-ray methods. To validate these substrates for long-range order self-organization, the growth of Si and Ge quantum dots is finally achieved.     

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.