bluuebunny/crossref_metadata_2025 huggingface dataset:
Who consumed 5 or more portions of fruit and vegetables per day in 1986–1987 and in 2000–2001?
Authors: Rogers Stephen , Pryer Jane A
Published: December 2011

Objective

The aim of the study was to describe who ate 5 or more portions of fruit and vegetables per day (‘compliers’) in 1986–1987 and in 2000–2001.

Design

We used data from the Dietary and Nutritional Surveys of British Adults. Each is a nationally representative dietary survey using 7 d weighed food records for men and women, aged 16–64 years, living in private households in Great Britain in 1986–1987 and in 2000–2001.

Setting

Great Britain.

Subjects

Data were analysed for 2197 adults in 1986–1987 and 1724 adults in 2000–2001.

Results

In 1986–1987 12·7 % were classified as ‘compliers’ compared with 16·5 % in 2000–2001. Manual social classes, younger participants and people on benefits or outside paid employment were less likely to be ‘compliers’. Being divorced, widowed or separated was negatively related to being a ‘complier’, as was being in a household with dependant children or a lone parent with dependant children. Between 1986–1987 and 2000–2001 improvements were seen across social class groups and differences between men and women and between regions were reduced.

Conclusions

Only 12·7 % participants in the Dietary and Nutritional Surveys of British Adults were classified as ‘compliers’ in 1986–1987 compared with 16·5 % in 2000–2001. There have been some important changes in the distribution of ‘compliers’, but the low levels overall support the need for a reinvigorated policy drive to improve compliance with fruit and vegetable goals.
THREE LITTLE TRUTH-VALUE PARADOXES
Authors: Cochrane Rich
Published: December 2011

This is an introduction to some questions about the truth or falsehood of pairs of sentences. Truth is, of course, something philosophers have always been interested in. Finding out the truth can be difficult, but it's usually been thought that truth itself behaves in a very simple way. In particular, every statement is either true or false, and no statement can be both at once.
DO COMPASSION AND OTHER EMOTIONS MAKE US MORE INTELLIGENT?
Authors: Scrutton Anastasia
Published: December 2011

Compassion (or ‘feeling with’) has attracted fervent admiration and vehement condemnation. Among the critics are some Stoics and early Christians, and early modern philosophers such as Kant and Spinoza. Characteristics that are regarded as ideal in humans tend to be regarded as divine perfections as well. Accordingly, traditional Christian and Jewish theology includes the belief that God is ‘impassible’, that is, both emotionless (in general) and incapable of suffering (in particular). Divine compassion is precluded on both grounds.
THE TRUTH IS OUT THERE
Authors: Shermer Michael
Published: December 2011

The 1990's über conspiracy-theory television series The X-Files was a decade-defining and culture-reflecting mosh pit of UFOs, extraterrestrials, psychics, demons, monsters, mutants, shape-shifters, serial killers, paranormal phenomena, urban legends turned real, corporate cabals and government cover-ups, and leakages unveiled by a deep-throat-like ‘cigarette smoking man’ character played, ironically, by real-life skeptic William B. Davis. Gillian Anderson's skeptical FBI agent Dana Scully played off David Duchovny's believing character Fox Mulder, whose slogans became posterized pop-culture catch-phrases ‘I want to believe’ and ‘The truth is out there’.
The Molecular Universe
Authors: Tielens A. G. G. M.
Published: December 2011

Over the last 20 years, we have discovered that we live in a molecular Universe: A Universe with a rich and varied organic inventory; A Universe where molecules are abundant and widespread; A Universe where molecules play a central role in key processes that dominate the structure and evolution of galaxies; A Universe where molecules provide convenient thermometers and barometers to probe local physical conditions; A Universe where molecules can work together to form such complex species as you and me. Understanding the origin and evolution of interstellar and circumstellar molecules is thus key to understanding the Universe around us and our place in it and has become a fundamental goal of modern astrophysics. This review focuses on the organic inventory and the chemical processes that may play a role in stablishing molecular complexity in regions of planet formation.
Hydrodynamical-Chemical Models from Prestellar Cores to Protostellar Cores
Authors: Aikawa Yuri , Furuya Kenji , Wakelam Valentine , Hersant Frank , Matsumoto Tomoaki , Saigo Kazuya , Tomida Kengo , Tomisaka Koji , Garrod Robin , Herbst Eric
Published: December 2011

We investigate the molecular evolution in star forming cores from dense cloud cores (nH ~ 104 cm−3, T ~ 10 K) to protostellar cores. A detailed gas-grain reaction network is solved in infalling fluid parcels in 1-D radiation hydrodynamic model. Large organic molecules are mainly formed via grain-surface reaction at T ~ several 10 K and sublimated to the gas-phase at ~ 100 K, while carbon-chain species are formed at a few 10 K after the sublimation of CH4 ice. The former accounts for the high abundance of large organic molecules in hot corinos such as IRAS16293, and the latter accounts for the carbon chain species observed toward L1527. The relative abundance of carbon chain species and large organic species would depend on the collapse time scale and/or temperature in the dense core stage. The large organic molecules and carbon chains in the protostellar cores are heavily deuterated; although they are formed in the warm temperatures, their ingredients have high D/H ratios, which are set in the cold core phase and isothermal collapse phase. HCOOH is formed by the gas-phase reaction of OH with the sublimated H2CO, and is further enriched in Deuterium due to the exothermic exchange reaction of OH + D → OD + H.

In the fluid parcels of the 1-D collapse model, warm temperature T. ~ several 10 K lasts for only ~ 104 yr, and the fluid parcels fall to the central star in ~ 100 yr after the temperature of the parcel rises to T ≥ 100 K. These timescales are determined by the size of the warm region and infall (~ free-fall) velocity: rwarm/tff. In reality, circum stellar disk is formed, in which fluid parcels stay for a longer timescale than the infall timescale. We investigate the molecular evolution in the disk by simply assuming that a fluid parcel stays at a constant temperature and density (i.e. a fixed disk radius) for 104 − 105 yrs. We found that some organic species which are underestimated in our 1-D collapse model, such as CH3OCH3 and HCOOCH3, become abundant in the disk. We also found that these disk species have very high D/H ratio as well, since their ingredients are highly deuterated.

Finally we investigate molecular evolution in a 3D hydrodynamic simulation of star forming core. We found CH3OH are abundant in the vicinity of the first core. The abundances of large organic species are determined mainly by the local temperature (sublimation), because of the short lifetime of the first core and the efficient mass accretion via angular momentum transfer.
Models of Hot Cores with Complex Molecules
Authors: Weaver Susanna L. Widicus , Garrod Robin T. , Laas Jacob C. , Herbst Eric
Published: December 2011

Recent models of hot cores have incorporated previously-uninvestigated chemical pathways that lead to the formation of complex organic molecules (COMs; i.e. species containing six or more atoms). In addition to the gas-phase ion-molecule reactions long thought to dominate the organic chemistry in these regions, these models now include photodissociation-driven grain surface reaction pathways that can also lead to COMs. Here, simple grain surface ice species photodissociate to form small radicals such as OH, CH3, CH2OH, CH3O, HCO, and NH2. These species become mobile at temperatures above 30 K during the warm-up phase of star formation. Radical-radical addition reactions on grain surfaces can then form an array of COMs that are ejected into the gas phase at higher temperatures. Photodissociation experiments on pure and mixed ices also show that these complex molecules can indeed form from simple species. The molecules predicted to form from this type of chemistry reasonably match the organic inventory observed in high mass hot cores such as Sgr B2(N) and Orion-KL. However, the relative abundances of the observed molecules differ from the predicted values, and also differ between sources. Given this disparity, it remains unclear whether grain surface chemistry governed by photodissociation is the dominant mechanism for the formation of COMs, or whether other unexplored gas-phase reaction pathways could also contribute significantly to their formation. The influence that the physical conditions of the source have on the chemical inventory also remains unclear. Here we overview the chemical pathways for COM formation in hot cores. We also present new modeling results that begin to narrow down the possible routes for production of COMs based on the observed relative abundances of methyl formate (HCOOCH3) and its C2H4O2 structural isomers.
Molecules in Bipolar Outflows
Authors: Tafalla Mario , Bachiller Rafael
Published: December 2011

Bipolar outflows constitute some of the best laboratories to study shock chemistry in the interstellar medium. A number of molecular species have their abundance enhanced by several orders of magnitude in the outflow gas, likely as a combined result of dust mantle disruption and high temperature gas chemistry, and therefore become sensitive indicators of the physical changes taking place in the shock. Identifying these species and understanding their chemical behavior is therefore of high interest both to chemical studies and to our understanding of the star-formation process. Here we review some of the recent progress in the study of the molecular composition of bipolar outflows, with emphasis in the tracers most relevant for shock chemistry. As we discuss, there has been rapid progress both in characterizing the molecular composition of certain outflows as well as in modeling the chemical processes likely involved. However, a number of limitations still affect our understanding of outflow chemistry. These include a very limited statistical approach in the observations and a dependence of the models on plane-parallel shocks, which cannot reproduce the observed wing morphology of the lines. We finish our contribution by discussing the chemistry of the so-called extremely high velocity component, which seems different from the rest of the outflow and may originate in the wind from the very vicinity of the protostar.
Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction
Authors: Georgievskii Yuri , Klippenstein Stephen J.
Published: December 2011

An accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H(2Σ+)+O(3P) reaction, and compare the results with ab initio calculations.
Solid State Pathways towards Molecular Complexity in Space
Authors: Linnartz Harold , Bossa Jean-Baptiste , Bouwman Jordy , Cuppen Herma M. , Cuylle Steven H. , van Dishoeck Ewine F. , Fayolle Edith C. , Fedoseev Gleb , Fuchs Guido W. , Ioppolo Sergio , Isokoski Karoliina , Lamberts Thanja , Öberg Karin I. , Romanzin Claire , Tenenbaum Emily , Zhen Junfeng
Published: December 2011

It has been a long standing problem in astrochemistry to explain how molecules can form in a highly dilute environment such as the interstellar medium. In the last decennium more and more evidence has been found that the observed mix of small and complex, stable and highly transient species in space is the cumulative result of gas phase and solid state reactions as well as gas-grain interactions. Solid state reactions on icy dust grains are specifically found to play an important role in the formation of the more complex “organic” compounds. In order to investigate the underlying physical and chemical processes detailed laboratory based experiments are needed that simulate surface reactions triggered by processes as different as thermal heating, photon (UV) irradiation and particle (atom, cosmic ray, electron) bombardment of interstellar ice analogues. Here, some of the latest research performed in the Sackler Laboratory for Astrophysics in Leiden, the Netherlands is reviewed. The focus is on hydrogenation, i.e., H-atom addition reactions and vacuum ultraviolet irradiation of interstellar ice analogues at astronomically relevant temperatures. It is shown that solid state processes are crucial in the chemical evolution of the interstellar medium, providing pathways towards molecular complexity in space.
Recent Results of Solid-State Spectroscopy
Authors: Jäger Cornelia , Posch Thomas , Mutschke Harald , Zeidler Simon , Tamanai Akemi , de Vries Bernard L.
Published: December 2011

Solid state spectroscopy continues to be an important source of information on the mineralogical composition and physical properties of dust grains both in space and on planetary surfaces. With only a few exceptions, artificially produced or natural terrestrial analog materials, rather than ‘real’ cosmic dust grains, are the subject of solid state astrophysics. The Jena laboratory has provided a large number of data sets characterizing the UV, optical and infrared properties of such cosmic dust analogs. The present paper highlights recent developments and results achieved in this context, focussing on ‘non-standard conditions’ such as very low temperatures, very high temperatures and very long wavelengths.
Psychiatrie und Psychotherapie im Wandel der Zeit
Authors: Petermann Franz
Published: December 2011

Zusammenfassung.Mit diesem Jahrgang wird die Zeitschrift für Psychiatrie, Psychologie und Psychotherapie 60 Jahre alt. Als Jahrbuch für Psychologie und Psychotherapie im Jahre 1952 gegründet verdeutlicht die Geschichte der Zeitschrift in vielfältiger Weise auch die Trends der Fächer, die von ihr vertreten wurden und werden. Es wird deutlich, wie stark sich Psychiatrie und Psychotherapie in 60 Jahren als interdisziplinäre Fächer etabliert haben.
Zum Zusammenhang von gewalthaltigen Bildschirmspielen und Aggression
Authors: Witthöft Jan , Koglin Ute , Petermann Franz
Published: December 2011

Zusammenfassung.In den letzten Jahrzehnten sind Bildschirmspiele zu einem festen Bestandteil der Freizeitgestaltung von Kindern und Jugendlichen geworden. Die verbreitete Annahme, dass die Nutzung gewalthaltiger Spiele aggressives Verhalten begünstigt, wird kontrovers diskutiert. Mit einer umfangreichen Literatursuche wurden empirische Studien identifiziert, die die Zusammenhänge von aggressivem Verhalten und der Nutzung gewalthaltiger Bildschirmspiele untersuchten. Die Ergebnisse werden differenziert nach dem verwendeten Studiendesign dargestellt (experimentelle Studien, Korrelations- und Längsschnittstudien). Insgesamt zeigen die Studien kein einheitliches Bild. Die Mehrzahl entsprechender Befunde bestätigt jedoch hypothesenkonform einen positiven Zusammenhang zwischen der Nutzung gewalthaltiger Bildschirmspiele und körperlicher Aggression. Die nachgewiesenen Effekte sind jedoch als eher gering einzuschätzen. Eine aggressionsbegünstigende Wirkung wird vor dem Hintergrund der verwendeten Methodik, etablierter Risikofaktoren und der praktischen Bedeutsamkeit kritisch diskutiert.
What Do Cognitive Complaints in a Sample of Memory Clinic Outpatients Reflect?
Authors: Mascherek Anna , Zimprich Daniel , Rupprecht Roland , Lang Frieder R.
Published: December 2011

Conflicting evidence exists concerning the value of cognitive complaints in the course of assessing cognitive performance in individuals. The present study examines whether cognitive complaints are differentially related to cognitive functioning in groups with different diagnoses. 169 older outpatients (76 years on average) were divided into three groups and diagnosed with subjective cognitive complaints, mild cognitive impairment, or dementia. They were then administered a self-rating questionnaire on cognitive complaints, with semantic fluency and global cognitive functioning being assessed as cognitive measures. Multiple regression analyses revealed that, after controlling for depression, age, sex, and education, global cognitive functioning was not related to cognitive complaints. Semantic fluency was related to cognitive complaints depending on the group. Results suggest that cognitive complaints reflect, in part, actual cognitive performance.
Adaptation and Initial Validation of the BRCS in an Elderly Spanish Sample
Authors: Tomás J. M. , Meléndez J. C. , Sancho P. , Mayordomo T.
Published: December 2011

Resilience is understood as a dynamic process encompassing positive adaptation within the context of adversity. This study examined the validity of the Brief Resilient Coping Scale (BRCS), a 4-item measure designed to capture tendencies to cope with stress in a highly adaptive manner, in an elderly Spanish population. A total of 133 elderly people from an association of retired persons in Valencia (Spain) provided the responses for the validation study. The factorial validity of the scale was tested using confirmatory factor analysis, with a single dimension of resilience with adequate fit indexes emerging from this analysis. The BRCS has adequate internal consistency both at the scale and item levels. The criterion-related validity of the scale was established by correlating resilient coping with measures of coping resources and psychological well-being. The correlations with measures of personal coping resources (e.g., optimism, helplessness, self-efficacy), pain-coping behaviors, and psychological well-being were in the expected direction, and were statistically significant and large. In conclusion, the adaptation into Spanish of the BRCS seems to be a reliable and valid measure of resilient coping in the elderly population, and it could potentially be used in both clinical practice and research in the elderly.
Perceiving Status (In)stability in a Low-Status Group
Authors: Vezzali Loris , Andrighetto Luca , Trifiletti Elena , Visintin Emilio Paolo
Published: December 2011

We examined whether perceptions of status (in)stability moderate the effects of ingroup identification on explicit and implicit intergroup attitudes. We expected that identification with Italians (low-status group) would enhance ingroup bias toward (US) Americans (high-status group) more when status was unstable rather than stable. We also predicted that the effects of identification on bias would be driven by ingroup enhancement for explicit attitudes and by both ingroup enhancement and outgroup derogation for implicit attitudes. The results revealed that identification increased explicit ingroup evaluation and ingroup bias independently from status (in)stability. However, identification increased implicit outgroup derogation only with unstable status. The results are discussed with reference to social identity theory and to the importance of considering both explicit and implicit attitudes.
Managing a Social Identity Threat
Authors: Pagliaro Stefano , Alparone Francesca Romana , Pacilli Maria Giuseppina , Mucchi-Faina Angelica
Published: December 2011

We examined how members of a low status group react to a social identity threat. We propose that expressing an ambivalent evaluation toward the ingroup may represent a way to manage such a threatening situation. For this study, 131 undergraduates’ identification with Italians was assessed. Participants were divided into groups, according to a situational identity threat (high vs. low). In line with hypotheses, low identifiers expressed more ambivalence toward the ingroup in the high (vs. low) threat condition. The reversed pattern emerged for high identifiers. This effect was mediated by the perception of intragroup variability, a well-known social creativity strategy. Results confirmed our interpretation of ambivalence as a form of social creativity, and are discussed in terms of social identity concerns.
History of International Society for Cerebral Blood Flow and Metabolism
Authors: Paulson Olaf B , Kanno Iwao , Reivich Martin , Sokoloff Louis
Published: December 2011

Interest in the brain's circulation dates back more than a century and has been steadily growing. Quantitative methods for measurements of cerebral blood flow (CBF) and energy metabolism became available in the middle of the 20th century and gave a new boost to the research. Scientific meetings dealing with CBF and metabolism were arranged, and the fast growing research led to a demand for a specialized journal. In this scientific environment, the International Society for Cerebral Blood Flow and Metabolism (ISCBFM) and its official Journal of Cerebral Metabolism were established in 1981 and has since then been a major success. The development of new brain imaging methods has had a major impact. Regulation of CBF and ischemia has been the main topics at the meetings. A new field of brain mapping research emerged and has now its own society and meetings. Brain emission tomography research has grown within the society and is now an integrated part. The ISCBFM is a sound society, and support of young scientists is among its goals. Several awards have been established. Other activities including summer schools, courses, satellite meetings, and Gordon conferences have contributed to the success of the society and strengthened the research.
Dynamic, Adaptive Changes in MAO-A Binding after Alterations in Substrate Availability: An in vivo [11C]-Harmine Positron Emission Tomography Study
Authors: Sacher Julia , Rabiner Eugenii A , Clark Michael , Rusjan Pablo , Soliman Alexandra , Boskovic Rada , Kish Stephen J , Wilson Alan A , Houle Sylvain , Meyer Jeffrey H
Published: December 2011

Monoamine oxidase A (MAO-A) is an important target in the pathophysiology and therapeutics of major depressive disorder, aggression, and neurodegenerative conditions. We measured the effect of changes in MAO-A substrate on MAO-A binding in regions implicated in affective and neurodegenerative disease with [11C]-harmine positron emission tomography in healthy volunteers. Monoamine oxidase A VT, an index of MAO-A density, was decreased (mean: 14%±9%) following tryptophan depletion in prefrontal cortex ( P<0.031), and elevated (mean: 17%±11%) in striatum following carbidopa—levodopa administration ( P<0.007). These findings suggest an adaptive role for MAO-A in maintaining monoamine neurotransmitter homeostasis by rapidly compensating fluctuating monoamine levels.
A proximal pair of positive charges provides the dominant ligand-binding contribution to complement-like domains from the LRP (low-density lipoprotein receptor-related protein)
Authors: Gettins Peter G. W. , Dolmer Klavs
Published: December 2011

The LRP (low-density lipoprotein receptor-related protein) can bind a wide range of structurally diverse ligands to regions composed of clusters of ~40 residue Ca2+-dependent, disulfide-rich, CRs (complement-like repeats). Whereas lysine residues from the ligands have been implicated in binding, there has been no quantification of the energetic contributions of such interactions and hence of their relative importance in overall affinity, or of the ability of arginine or histidine residues to bind. We have used four representative CR domains from the principal ligand-binding cluster of LRP to determine the energetics of interaction with well-defined small ligands that include methyl esters of lysine, arginine, histidine and aspartate, as well as N-terminally blocked lysine methyl ester. We found that not only lysine but also arginine and histidine bound well, and when present with an additional proximal positive charge, accounted for about half of the total binding energy of a protein ligand such as PAI-1 (plasminogen activator inhibitor-1). Two such sets of interactions, one to each of two CR domains could thus account for almost all of the necessary binding energy of a real ligand such as PAI-1. For the CR domains, a central aspartate residue in the sequence DxDxD tightens the Kd by ~20-fold, whereas DxDDD is no more effective. Together these findings establish the rules for determining the binding specificity of protein ligands to LRP and to other LDLR (low-density lipoprotein receptor) family members.
Statins for Primary Prevention of Cardiovascular and Cerebrovascular Events in Diabetic Patients without Established Cardiovascular Diseases: A Meta-Analysis
Authors: Chen Y.-H. , Feng B. , Chen Z.-W.
Published: December 2011

Lipid-lowering medications could lead to a significant reduction in major cardiovascular events in patients with diabetes. However, there was still controversy regarding the use of statins in patients with diabetes for primary prevention. The meta-analysis was performed to evaluate the outcomes of statin-therapy in diabetic patients without established cardiovascular diseases.

7 randomized controlled trials of statin- vs. control-therapy in patients with diabetes were included. A total number of 12 711 patients were involved. The outcomes of interest were major adverse cardiovascular and cerebrovascular events (MACCE), including myocardial infarction, stroke, all-cause mortality and coronary revascularization.

A total of 1 376 MACCE occurred during follow-up, with 9.54% (605 patients) in the statin therapy group and 12.10% (771 patients) in control group. Statin therapy was associated with a significant reduction in the incidence of MACCE (0.79, 95%CI 0.66–0.95; P=0.01). Meanwhile, the risk of stroke and coronary revascularization were reduced 29 and 26% in statin therapy group. However, there was no statistical difference of all-cause mortality between statin- and control-therapy group (3.73 vs. 4.65%, P=0.13).

For primary prevention in patients with diabetes without established cardiovascular disease, statin therapy could reduce the cardiovascular and cerebrovascular events, but not all-cause mortality.
Pyrolytic carbon free-radical evolution and irradiation damage of polyimide under low-energy proton irradiation
Authors: Sun Chengyue , Wu Yiyong , Xiao Jingdong , Li Ruifeng , Yang Dezhuang , He Shiyu
Published: December 2011

Ionization and displacement effects are basic phenomena in damage processes of materials under space-particle irradiation. In this paper, the damage behaviors were investigated on the polyimide under proton irradiation using electron paramagnetic resonance (EPR) spectra analysis and optical absorbance valuation. The results indicate that the proton irradiation induces the formation of pyrolytic carbon free-radical with a g value of 2.0025, and the population of free radicals increases with the irradiation fluence. The most important finding is that the irradiation-induced free-radical population increases linearly with the displacement damage dose, as does the optical degradation, whereas the ionization effect alone, during the irradiation, cannot induce the formation of pyrolytic carbon free radical. Furthermore, during the post storage, after irradiation, the free-radical population decreases following a sum of an exponential and a linear mode with the storage time. It is interesting that, during the post storage, the recovery of the degraded optical absorbance of the polyimide follows a similar mode to that of free radicals, and the characteristic time constant changes with the wavelength of the optical spectra.
A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide
Authors: Ainsworth Richard I. , Tommaso Devis Di , de Leeuw Nora H.
Published: December 2011

Quantum mechanical calculations of single crystal phosphorus pentoxide \documentclass[12pt]{minimal}\begin{document}$(\text{P}_{2}\text{O}_{5})$\end{document}(P2O5) have been conducted using the plane-wave ultrasoft pseudopotential technique based on the density functional theory (DFT), in the generalized gradient approximation, with dispersive correction (DFT-D). The implementation of the dispersive correction is shown to improve significantly the structural agreement with experiment, compared to standard plane-wave DFT. The second order elastic constants for the \documentclass[12pt]{minimal}\begin{document}$\emph {o}^{\prime }(\text{P}_{2}\text{O}_{5})_{\infty }$\end{document}o′(P2O5)∞ and \documentclass[12pt]{minimal}\begin{document}$\emph {o}(\text{P}_{2}\text{O}_{5})$\end{document}o(P2O5) orthorhombic phases were obtained from a polynomial fit to the calculated energy-strain relation. Both phases are shown to be highly elastically anisotropic due to structural features. Polycrystalline aggregate properties have been evaluated to give complete mechanical descriptions. Further investigation of the electronic band structure and density of states has been completed. Analysis of the complex chemical bonding has been carried out using Löwdin atomic charge and valence charge density data showing mixed ionic and covalent character in both phases.
First principles calculation of electron-phonon and alloy scattering in strained SiGe
Authors: Murphy-Armando F. , Fahy S.
Published: December 2011

First-principles electronic structure methods are used to predict the mobility of n-type carrier scattering in strained SiGe. We consider the effects of strain on the electron-phonon deformation potentials and the alloy scattering parameters. We calculate the electron-phonon matrix elements and fit them up to second order in strain. We find, as expected, that the main effect of strain on mobility comes from the breaking of the degeneracy of the six Δ and L valleys, and the choice of transport direction. The non-linear effects on the electron-phonon coupling of the Δ valley due to shear strain are found to reduce the mobility of Si-like SiGe by 50% per % strain. We find increases in mobility between 2 and 11 times that of unstrained SiGe for certain fixed Ge compositions, which should enhance the thermoelectric figure of merit in the same order, and could be important for piezoresistive applications.
Critical and phase-equilibrium properties of an ab initio based potential model of methanol and 1-propanol using two-phase molecular dynamics simulations
Authors: Patel Sonal , Wilding W. Vincent , Rowley Richard L.
Published: December 2011

Two-phase molecular dynamics simulations employing a Monte Carlo volume sampling method were performed using an ab initio based force field model parameterized to reproduce quantum-mechanical dimer energies for methanol and 1-propanol at temperatures approaching the critical temperature. The intermolecular potential models were used to obtain the binodal vapor-liquid phase dome at temperatures to within about 10 K of the critical temperature. The efficacy of two all-atom, site-site pair potential models, developed solely from the energy landscape obtained from high-level ab initio pair interactions, was tested for the first time. The first model was regressed from the ab initio landscape without point charges using a modified Morse potential to model the complete interactions; the second model included point charges to separate Coulombic and dispersion interactions. Both models produced equivalent phase domes and critical loci. The model results for the critical temperature, density, and pressure, in addition to the sub-critical equilibrium vapor and liquid densities and vapor pressures, are compared to experimental data. The model's critical temperature for methanol is 77 K too high while that for 1-propanol is 80 K too low, but the critical densities are in good agreement. These differences are likely attributable to the lack of multi-body interactions in the true pair potential models used here.
An electron energy loss spectrometer designed for studies of electronic energy losses and spin waves in the large momentum regime
Authors: Ibach H. , Rajeswari J. , Schneider C. M.
Published: December 2011

Based on 143° electrostatic deflectors we have realized a new spectrometer for electron energy loss spectroscopy which is particularly suitable for studies on surface spin waves and other low energy electronic energy losses. Contrary to previous designs high resolution is maintained even for diffuse inelastic scattering due to a specific management of the angular aberrations in combination with an angle aperture. The performance of the instrument is demonstrated with high resolution energy loss spectra of surface spin waves on a cobalt film deposited on the Cu(100) surface.
Direct electron beam writing of Bragg gratings in exciton polariton waveguides of organic dye nanofibers
Authors: Takazawa Ken , Mitsuishi Kazutaka , Inoue Jun-ichi
Published: December 2011

We develop a direct electron beam (EB) writing technique to fabricate Bragg gratings in organic dye nanofibers of thiacyanine that propagate exciton polaritons (EPs) along the fibers. The scanning electron beam with elaborately optimized parameters “bleaches” the nanofibers with a 100-nm-scale spatial resolution, leading to variation in the refractive index on that scale. We demonstrate that the fabricated Bragg gratings, with a period number N = 40 and a period length Λ ranging from 150 to 200 nm, reflect propagating exciton polaritons with a reflectance of up to ∼0.7.
Persistent ion beam induced conductivity in zinc oxide nanowires
Authors: Johannes Andreas , Niepelt Raphael , Gnauck Martin , Ronning Carsten
Published: December 2011

We report persistently increased conduction in ZnO nanowires irradiated by ion beam with various ion energies and species. This effect is shown to be related to the already known persistent photo conduction in ZnO and dubbed persistent ion beam induced conduction. Both effects show similar excitation efficiency, decay rates, and chemical sensitivity. Persistent ion beam induced conduction will potentially allow countable (i.e., single dopant) implantation in ZnO nanostructures and other materials showing persistent photo conduction.
Predictive circuit model for noise in quantum cascade detectors
Authors: Delga A. , Carras M. , Doyennette L. , Trinité V. , Nedelcu A. , Berger V.
Published: December 2011

Electronic noise in quantum cascade structures is investigated theoretically and experimentally under dark conditions. A model based on a unified and insightful vision of noise generating mechanisms is proposed and describes both thermal and shot noise behaviors. Dark measurements of quantum cascade detectors operating at 8 μm and 15 μm are retrieved with good quantitative agreement. This model is expected to be applicable to other quantum structures and under illumination.
Orbital alignment in photodissociation probed using strong field ionization
Authors: Lin Yun Fei , Yan Lu , Lee Suk Kyoung , Herath Thushani , Li Wen
Published: December 2011

The photodissociation of molecules often produces atomic fragments with polarized electronic angular momentum, and the atomic alignment, for example, can provide valuable information on the dynamical pathways of chemical reactions unavailable by other means. In this work, we demonstrate for the first time that orbital polarization in chemical reactions can be measured with great sensitivity using strong field ionization by exploiting its extreme nonlinearity.
Communication: Quantum polarized fluctuating charge model: A practical method to include ligand polarizability in biomolecular simulations
Authors: Roy Kimura S. , Rajamani Ramkumar , Langley David R.
Published: December 2011

We present a simple and practical method to include ligand electronic polarization in molecular dynamics (MD) simulation of biomolecular systems. The method involves periodically spawning quantum mechanical (QM) electrostatic potential (ESP) calculations on an extra set of computer processors using molecular coordinate snapshots from a running parallel MD simulation. The QM ESPs are evaluated for the small-molecule ligand in the presence of the electric field induced by the protein, solvent, and ion charges within the MD snapshot. Partial charges on ligand atom centers are fit through the multi-conformer restrained electrostatic potential (RESP) fit method on several successive ESPs. The RESP method was selected since it produces charges consistent with the AMBER/GAFF force-field used in the simulations. The updated charges are introduced back into the running simulation when the next snapshot is saved. The result is a simulation whose ligand partial charges continuously respond in real-time to the short-term mean electrostatic field of the evolving environment without incurring additional wall-clock time. We show that (1) by incorporating the cost of polarization back into the potential energy of the MD simulation, the algorithm conserves energy when run in the microcanonical ensemble and (2) the mean solvation free energies for 15 neutral amino acid side chains calculated with the quantum polarized fluctuating charge method and thermodynamic integration agree better with experiment relative to the Amber fixed charge force-field.
(001) textured L1-FePt pseudo spin valve with TiN spacer
Authors: Ho P. , Han G. C. , He K. H. , Chow G. M. , Chen J. S.
Published: December 2011

TiN was investigated as a potential spacer material in L10-FePt based pseudo spin valves (PSV). PSVs with the structure MgO/L10-Fe50Pt50 (20 nm)/TiN (5 nm)/L10-Fe50Pt50 (x nm) were fabricated, where x was varied from 5 to 20 nm. The highest giant magnetoresistance (GMR) ratio of 0.61% was obtained for the PSV with a top L10-FePt thickness of 20 nm. Contributions to the GMR arose from both the spin dependent scattering at the FePt/TiN interfaces and domain wall resistivity. Magnon magnetoresistance was also observed in the fabricated PSVs.
Note: Signal conditioning of a hot-film anemometer for a periodic flow rate monitoring system
Authors: Mantovani Federico , Tagliaferri Cristian
Published: December 2011

A flow monitoring system based on a constant temperature hot-film anemometer is presented. The device has been designed to monitor a dispensing process of extremely low quantities of adhesive material. The monitoring device presented in this paper is useful in industrial applications where exact flow speed tracking is not needed, but reliability and tolerance to parameters variability are essential. During the design of the device, problems related to the physical characteristic of the calorimetric sensor, in particular its thermal capacitance, and to the periodic nature of the monitored flow have been taken into account and suitable solutions have been implemented. The schematic representation of the monitoring device together with the experimental results obtained by monitoring fluids with different physical characteristics are presented.
Moderate sodium has positive effects on shoots but not roots of salt-tolerant barley grown in a potassium-deficient sandy soil
Authors: Ma Qifu , Bell Richard , Brennan Ross
Published: December 2011

In the agricultural lands of south-western Australia, salinity severely affects about 1 million hectares, and there is also widespread occurrence of potassium (K) deficiency. This study investigated whether the effects of sodium (Na) on crop K nutrition vary with plant salt sensitivity. In a glasshouse experiment with loamy sand, two barley cultivars (Hordeum vulgare L. cv. Gairdner, salt sensitive, and cv. CM72, salt tolerant) and one wheat cultivar (Triticum aestivum L. cv. Wyalkatchem, salt tolerant) were first grown in soil containing 30 mg extractable K/kg for 4 weeks to create mildly K-deficient plants, then subjected to Na (as NaCl) and additional K treatments for 3 weeks. Although high Na (300 mg Na/kg) reduced leaf numbers, moderate Na (100 mg Na/kg) hastened leaf development in barley cultivars but not in wheat. In the salt-tolerant CM72, moderate Na also increased tiller numbers, shoot dry weight and Na accumulation, but not root growth. The positive effect of moderate Na on shoot growth in CM72 was similar to that of adding 45 mg K/kg. Root growth relative to shoot growth was enhanced by adequate K supply (75 mg K/kg) compared with K deficiency, but not by Na supply. Soil Na greatly reduced the K/Na and Ca/Na ratios in shoots and roots, while additional K supply increased the K/Na ratio with little effect on the Ca/Na ratio. The study showed that the substitution of K by Na in barley and wheat was influenced not only by plant K status, but by the potential for Na uptake in roots and Na accumulation in shoots, which may play a major role in salt tolerance. The increased growth in shoots but not roots of salt-tolerant CM72 in response to moderate Na and the greater adverse effect of soil K deficiency on roots than shoots in all genotypes would make the low-K plants more vulnerable to saline and water-limited environments.
Re-evaluating the contribution of summer fallow rain to wheat yield in southern Australia
Authors: Hunt J. R. , Kirkegaard J. A.
Published: December 2011

In southern Australia, summer fallow rain (SFR) has not traditionally been valued for winter crop production. Modern, higher yielding farming practices combined with a decade of below-average growing-season rainfall and a predicted increase in the proportion of summer rain under future climate patterns have stimulated a re-evaluation of this notion.
We used a widely validated crop simulation model (APSIM-Wheat) to quantify the potential value of SFR to wheat yield under contemporary farming practices using long-term climatic data at 37 locations throughout southern Australia.
The potential value of SFR was high, contributing on average 1.0 t/ha or 33% of water-limited attainable yield. Yield increases were due to both increased water use and increased water-use efficiency through higher harvest index. The contribution to yield varied significantly according to the rainfall distribution and soil type across sites. In central-west New South Wales, the equi-seasonal rainfall pattern, high soil water-holding capacity and variable spring rainfall resulted in SFR contributing up to 2.0 t/ha or 72% of mean simulated wheat yield. In contrast, in the north-western grain belt of Western Australia, SFR contributed as little as 0.1 t/ha or 3% of mean simulated yield due to strong Mediterranean rainfall pattern, low soil water-holding capacity and reliable growing-season rainfall. At all locations there was significant year-to-year variation in the simulated yield contribution of SFR. At a given site, soils with higher water-holding capacity in the surface tended to reduce summer fallow efficiency (proportion of summer rainfall stored at sowing) due to the failure of most summer rain to penetrate below the evaporation zone. Despite seasonal variability in yield contribution, interventions to preserve summer rainfall, such as strict summer weed control generated high return on investment (range 6–1328%; mean 733%). Risk of financial loss due to strict summer weed control varied across sites, with failure to achieve a return on investment occurring in 1–70% of years depending on location.
The proportion of annual rain falling during the summer fallow period in some locations has increased in the last 10 years and this forecast result of climate change is likely to increase the value of SFR to wheat production in the future.
Review of flow rate estimates of the
Deepwater Horizon
oil spill
Authors: McNutt Marcia K. , Camilli Rich , Crone Timothy J. , Guthrie George D. , Hsieh Paul A. , Ryerson Thomas B. , Savas Omer , Shaffer Frank
Published: December 2011

The unprecedented nature of the
Deepwater Horizon
oil spill required the application of research methods to estimate the rate at which oil was escaping from the well in the deep sea, its disposition after it entered the ocean, and total reservoir depletion. Here, we review what advances were made in scientific understanding of quantification of flow rates during deep sea oil well blowouts. We assess the degree to which a consensus was reached on the flow rate of the well by comparing in situ observations of the leaking well with a time-dependent flow rate model derived from pressure readings taken after the Macondo well was shut in for the well integrity test. Model simulations also proved valuable for predicting the effect of partial deployment of the blowout preventer rams on flow rate. Taken together, the scientific analyses support flow rates in the range of ∼50,000–70,000 barrels/d, perhaps modestly decreasing over the duration of the oil spill, for a total release of ∼5.0 million barrels of oil, not accounting for BP's collection effort. By quantifying the amount of oil at different locations (wellhead, ocean surface, and atmosphere), we conclude that just over 2 million barrels of oil (after accounting for containment) and all of the released methane remained in the deep sea. By better understanding the fate of the hydrocarbons, the total discharge can be partitioned into separate components that pose threats to deep sea vs. coastal ecosystems, allowing responders in future events to scale their actions accordingly.
In defence of polysystem theory
Authors: Chang Nam Fung
Published: December 2011

This article revisits Itamar Even-Zohar’s polysystem theory, including its hypotheses on the position of translated literature and its relation with translation norms, and some of its basic assumptions and principles, such as the heterogeneity, dynamics and overlapping of systems, the quest for probabilistic laws, and objectivity and neutrality. Through reading Even-Zohar’s texts closely and tracing the later developments of the theory, it attempts to explore the complexities of the theory, and clear up some misunderstandings, citing examples from polysystem-inspired case studies. It also discusses the complications caused by the expansion made by Gideon Toury on the concept of “adequacy” and “acceptability”, presents a revised version of Even-Zohar’s hypothesis on the situations in which translated literature is likely to occupy a central position, and suggests ways in which polysystem theory can or should be rendered more intricate. It argues that polysystem theory and other cultural theories can be complementary and mutually enriching.
Athelstan Laurence Johnson Beckwith OA FAA. 20 February 1930 — 15 May 2010
Authors: Rae Ian D.
Published: December 2011

Athelstan (‘Athel’) Laurence Johnson Beckwith was an organic chemist whose research was concerned with free radicals, the reactive intermediates that have important roles in many organic chemical reactions. After studies and junior appointments at Australian universities, he completed his doctorate at Oxford University at a time when scepticism about the very existence of free radicals was being dispelled by a small group of experimentalists. Returning to Australia, where he occupied chairs at the University of Adelaide and the Australian National University, Beckwith used studies of organic structure and mechanisms, revealed by kinetic methods and electron spin resonance spectroscopy, to become a world leader in this field of chemistry. He was honoured by election to Fellowship of the Australian Academy of Science (1973) and the Royal Society of London (1989), by several awards from the Royal Australian Chemical Institute, and by membership of the Order of Australia (2004). His extensive travels, often accompanied by his wife, Kaye, and their children, to work in overseas chemical research laboratories and to give presentations at international meetings, helped him to secure his place in networks at the highest levels of his profession. Several of those who studied with him now hold important positions in Australian chemistry.