bluuebunny/crossref_metadata_2025 huggingface dataset:
Extraordinary stability of copper(I)–tetrathiomolybdate complexes: Possible implications for aquatic ecosystems
Authors: Helz George R , Erickson Britt E
Published: October 2010

An extraordinary affinity of MoS 42− for Cu accounts for Mo-induced Cu deficiency in ruminants (molybdenosis) and offers an approach to treating Wilson's disease in humans. Evidence of thiomolybdates in sulfidic natural waters, and possibly even as metastable traces in oxic natural waters, raises the question of how Cu–Mo affinity might affect Cu availability or toxicity in aquatic ecosystems. Stabilities of inorganic Cu–MoS 42− complexes are characterized and quantified here for the first time. Two remarkably stable CuI dissolved complexes are identified (T = 23°C ± 2°C): Cu2(HS)2MoS 42− and Cu2S2MoS 44−. In addition, the solubility constant for a precipitate (NH4CuMoS4) was measured. Under the extremely reducing conditions in rumen fluids, these complexes will greatly suppress Cu+ activity, supporting prior conclusions about the mechanism of molybdenosis. In sulfidic natural waters, they help to prevent complete Cu impoverishment, as might otherwise occur by sulfide mineral precipitation. On the other hand, the complexes discovered here are HS−-dependent and could not be important in oxic natural waters (with HS− concentrations < 10−9 M) even if metastable, biogenic MoS 42− indeed were present as previously conjectured. Environ. Toxicol. Chem. 2011;30:97–102. © 2010 SETAC
Characterizing dynamic behavior of PMUs using step signals
Authors: Ren J. , Kezunovic M. , Stenbakken G.
Published: October 2010

Evaluating performance of PMUs to verify the consistency of phasor measurements is of a great importance since it promotes the interoperability among PMUs from different manufacturers. This paper presents a set of test methodology and tools for evaluating the dynamic performance of PMUs when exposed to a step change of input signals. A phasor estimation scheme is proposed to achieve high accuracy of reference phasors. An interleaving technique applied on output phasors can equivalently increase the reporting rate and can precisely depict the transient behavior of a PMU under the step input. Four types of tests with balanced and unbalanced three‐phase step signals are performed as reference signals to characterize the step responses. Three commercial PMUs are selected to perform step tests using the dynamic test system developed at NIST. A set of programs are developed based the dynamic test system to automate step test procedures. The test results are outlined at the end. Copyright © 2010 John Wiley & Sons, Ltd.
Shear effect on square cylinder wake transition characteristics
Authors: Lankadasu A. , Vengadesan S.
Published: October 2010

The transition of square cylinder wake flow from two‐dimensional (2‐D) to three‐dimensional (3‐D) when inflow is subjected to linear shear is examined numerically. The value of the non‐dimensional shear parameter (K) considered in this study are 0.0, 0.1, and 0.2. The range of Reynolds number (Re) defined based on the centerline velocity and cylinder width is from Re = 150 to 700. The transition of the wake flow from 2‐D laminar to 3‐D is marked by streamwise vortical structures. Unlike in uniform flow, in shear flow the transition is characterized by single mode of spanwise wavelength. The critical Reynolds number (Recrit), at which the transition from 2‐D to 3‐D occurs, is less in case of shear flow. The magnitude of the mean lift coefficient increases with increasing shear parameter on the positive side. The strength of the Karman vortices on the top side is higher and on the bottom side is lower when compared with the same in the uniform flow. Copyright © 2010 John Wiley & Sons, Ltd.
Advances in the simulation of multi‐fluid flows with the particle finite element method. Application to bubble dynamics
Authors: Mier‐Torrecilla M. , Idelsohn S. R. , Oñate E.
Published: October 2010

In this work, we extend the Particle Finite Element Method (PFEM) to multi‐fluid flow problems with the aim of exploiting the fact that Lagrangian methods are specially well suited for tracking interfaces. We develop a numerical scheme able to deal with large jumps in the physical properties, included surface tension, and able to accurately represent all types of discontinuities in the flow variables. The scheme is based on decoupling the velocity and pressure variables through a pressure segregation method that takes into account the interface conditions. The interface is defined to be aligned with the moving mesh, so that it remains sharp along time, and pressure degrees of freedom are duplicated at the interface nodes to represent the discontinuity of this variable due to surface tension and variable viscosity. Furthermore, the mesh is refined in the vicinity of the interface to improve the accuracy and the efficiency of the computations.

We apply the resulting scheme to the benchmark problem of a two‐dimensional bubble rising in a liquid column presented in Hysing et al. (International Journal for Numerical Methods in Fluids 2009; 60: 1259–1288), and propose two breakup and coalescence problems to assess the ability of a multi‐fluid code to model topology changes. Copyright © 2010 John Wiley & Sons, Ltd.
Shape optimization of a body located in incompressible flow using adjoint method and partial control algorithm
Authors: Sakamoto Masato , Kawahara Mutsuto
Published: October 2010

The purpose of this study is to obtain an optimal shape of a body located in an incompressible viscous flow. The optimal shape of the body is defined so as to minimize the fluid forces acting on it by determining the surface coordinates based on the finite element method and the optimal control theory. The performance function, which is used to judge the optimality of a shape, is defined as the square sum of the drag and lift forces. The minimization problem is solved using an adjoint equation method. The gradient in the adjoint equation is affected by the finite element configuration. The use of a finite element mesh whose shape is appropriate for the procedure is important in shape optimization. If the finite element mesh used is not suitable for computations, the exact gradient is not calculated. Therefore, a structured mesh is used for the adjacent area of the body and all finite element meshes are refined using the Delaunay triangulation at each iteration computation. The weighted gradient method is applied as the minimization technique.

Using an algorithm in which all nodal coordinates on the surface of the body are employed and starting from a circle as an initial shape, a front‐edged and rear‐round shape is obtained because of the vortices at the back of the body. To overcome this difficulty, we introduced the partial control algorithm, in which some of the nodal coordinates on the surface of the body are updated. From four cases of computational studies, we reveal that the optimal shape has both sharp front and sharp rear edges. All computations are conducted at Reynolds number Re=250. The minimum value of the performance function is obtained. Copyright © 2010 John Wiley & Sons, Ltd.
Effects of the infant stool color card screening program on 5-year outcome of biliary atresia in taiwan
Authors: Lien Tien-Hau , Chang Mei-Hwei , Wu Jia-Feng , Chen Huey-Ling , Lee Hung-Chang , Chen An-Chyi , Tiao Mao-Meng , Wu Tzee-Chung , Yang Yao-Jong , Lin Chieh-Chung , Lai Ming-Wei , Hsu Hong-Yuan , Ni Yen-Hsuan
Published: October 2010

In Taiwan, a screening system using an infant stool color card to promote the early diagnosis of biliary atresia (BA) was established in 2002. This study aimed to investigate the 5-year outcome of BA before and after using the screening program. BA patients were divided into three cohorts according to their birth dates. The patients in cohort A (n = 89) were born before the stool card screening program (1990-2000); those in cohort B (n = 28) were screened by the stool card regional screening program (2002-2003); and those in cohort C (n = 74) were screened by the stool card universal screening program (2004-2005). The relative odds ratios were computed using logistic regression to compare the different factors affecting survival time. The rate of age at Kasai operation <60 days was 49.4% and 65.7% in cohorts A and B+C, respectively (

P =

0.02). The jaundice-free (total serum bilirubin <2.0 mg/dL) rate 3 months after surgery was 34.8% and 60.8% in cohorts A and B+C, respectively (

P

< 0.001). The 3-year jaundice-free survival rate with native liver was 31.5% in cohort A and 56.9% in cohort B+C (

P

< 0.001), whereas the 3-year overall survival rates were 64.0% and 89.2%, respectively (

P

< 0.001). The 5-year jaundice-free survival rate with native liver was 27.3% in cohort A and 64.3% in cohort B (

P

< 0.001), and the 5-year overall survival rates were 55.7% and 89.3%, respectively (

P

< 0.001).

Conclusion:

The stool color card screening program for BA allows for earlier Kasai operation, which increases the jaundice-free rate at 3 months postsurgery. With higher surgical success rates, the 3- and 5-year outcome of BA patients in Taiwan improves remarkably. (Hepatology 2011.)
IRRIGATION SUSTAINABILITY ASSESSMENT OF SELECTED PROJECTS IN THA CHIN BASIN, THAILAND
Authors: Tiewtoy Sanidda , Clemente Roberto S. , Perret Sylvain R. , Singh Babel Mukand , Weesakul Sutat
Published: October 2010

This study assesses the sustainability of the Kamphaengsaen (KPP) and Phophraya (PPP) projects located in the Tha Chin Basin, Thailand. The assessment is based on the investigation of sustainability indicators using principal component analysis. The dominant indicators affecting sustainability are identified. The key indicators are weighted and computed to obtain the irrigation sustainability index (ISI) used to classify the sustainability into five levels. The results for KPP show net farm income, awareness on irrigation water use, matching of water delivery schedule and agricultural operation, and field application ratio being the major sustainability indicators. For KPP, six zones show a very low sustainability level; five zones are low; 11 zones are medium; four zones are high and one zone very high. Four key indicators are found in PPP, including perception of drained water quality, satisfaction on adequacy of water distribution, field application ratio, and net farm income. For PPP, one zone shows a very low sustainability level; three zones are low; five zones are medium; one zone is high and one very high. The ISI developed may also help stakeholders and policy makers to understand the roles, influences and implications of the key indicators towards sustainable management of the irrigation sector in the country. Copyright © 2010 John Wiley & Sons, Ltd.
Determinants of the mechanical behavior of human lumbar vertebrae after simulated mild fracture
Authors: Wegrzyn Julien , Roux Jean-Paul , Arlot Monique E , Boutroy Stéphanie , Vilayphiou Nicolas , Guyen Olivier , Delmas Pierre D , Chapurlat Roland , Bouxsein Mary L
Published: October 2010

The ability of a vertebra to carry load after an initial deformation and the determinants of this postfracture load-bearing capacity are critical but poorly understood. This study aimed to determine the mechanical behavior of vertebrae after simulated mild fracture and to identify the determinants of this postfracture behavior. Twenty-one human L3 vertebrae were analyzed for bone mineral density (BMD) by dual-energy X-ray absorptiometry (DXA) and for microarchitecture by micro–computed tomography (µCT). Mechanical testing was performed in two phases: initial compression of vertebra to 25% deformity, followed, after 30 minutes of relaxation, by a similar test to failure to determine postfracture behavior. We assessed (1) initial and postfracture mechanical parameters, (2) changes in mechanical parameters, (3) postfracture elastic behavior by recovery of vertebral height after relaxation, and (4) postfracture plastic behavior by residual strength and stiffness. Postfracture failure load and stiffness were 11% ± 19% and 53% ± 18% lower than initial values (p = .021 and p < .0001, respectively), with 29% to 69% of the variation in the postfracture mechanical behavior explained by the initial values. Both initial and postfracture mechanical behaviors were significantly correlated with bone mass and microarchitecture. Vertebral deformation recovery averaged 31% ± 7% and was associated with trabecular and cortical thickness (r = 0.47 and r = 0.64; p = .03 and p = .002, respectively). Residual strength and stiffness were independent of bone mass and initial mechanical behavior but were related to trabecular and cortical microarchitecture (|r| = 0.50 to 0.58; p = .02 to .006). In summary, we found marked variation in the postfracture load-bearing capacity following simulated mild vertebral fractures. Bone microarchitecture, but not bone mass, was associated with postfracture mechanical behavior of vertebrae. © 2011 American Society for Bone and Mineral Research.
Base‐catalyzed condensation of thioglycolic ester with β‐chloropyrrolecarbaldehyde: One‐pot approach to substituted thieno[2,3‐b]pyrroles
Authors: Barman Gopa , Ray Jayanta K.
Published: October 2010

A simple methodology has been developed for the synthesis of thieno[2,3‐b]pyrroles from N‐aryl‐diformylated‐pyrroles by base catalyzed condensation with thioglycolic ester. J. Heterocyclic Chem., 2011.
Evaluation of 1‐arylpiperazine derivative of hydroxybenzamides as 5‐HT1Aand 5‐HT7serotonin receptor ligands: An experimental and molecular modeling approach
Authors: Kowalski Piotr , Jaśkowska Jolanta , Bojarski Andrzej J. , Duszyńska Beata , Bucki Adam , Kołaczkowski Marcin
Published: October 2010

The synthesis and evaluation as 5‐HT1Aand 5‐HT7serotonin receptor ligands of the two sets ofO‐substituted hydroxybenzamides, structurally related to 2‐{3‐[4‐(2‐methoxyphenyl)piperazin‐1‐yl]propoxy}benzamide (1), (Ki5‐HT1A= 21 nM, 5‐HT7= 234 nM) are reported. To affect the affinity for 5‐HT1Aand 5‐HT7receptors, an amide moiety (2,3,4,5,6) and a hydrocarbon chain length (7,8,9,10) were modified. The serotonergic activity of compounds2,3,4,5,6,7,8,9,10was generally higher in the case of 5‐HT1Areceptors compared with 5‐HT7ones; the most active 5‐HT1Aligands beingmeta‐isomer2(Ki= 7 nM) and both analogs of1with the longest spacer, i.e., penta‐ and hexa‐methylene derivatives9and10(Ki= 4 and 3 nM, respectively). The observed biological properties of compounds1,2,3,4,5,6,7,8,9,10were elucidated using molecular modeling procedures. J. Heterocyclic Chem., (2010).
Changes in the extreme daily rainfall in South Korea
Authors: Park Jeong‐Soo , Kang Hyun‐Suk , Lee Young Saeng , Kim Maeng‐Ki
Published: October 2010

This paper examines the usefulness of the non‐stationary generalized extreme value (GEV) distribution in modelling extreme rainfall. We modelled the annual maxima of daily (AMP1) and 2‐day (AMP2) rainfall data observed during the summer rainy season, dating up to 2007 in 28 stations in South Korea. We fitted the GEV distribution to the data for each location. The location parameter of the GEV distribution was formulated as a function of time to explore the temporal trends in maximum precipitation over the course of climatic change and to predict future behaviours. We found evidence of non‐stationarity in the form of increasing trends for six stations from AMP1 and for five stations from AMP2. This trend is consistent with the results from a regional climate model derived by the A1B emission forcing of IPCC AR4. The stationary Gumbel distribution provided a good fit to the AMP1 data for 18 stations and to the AMP2 data for 15 stations. We quantified the changes in extreme rainfall for each station; the return levels and their 95% confidence intervals for various return periods are provided. Copyright © 2010 Royal Meteorological Society
Structure elucidation of fluorescent H1 antihistamines by ultraviolet resonance Raman spectroscopy: solvent structures of tripelennamine and mepyramine
Authors: Tardioli Silvia , Gooijer Cees , van der Zwan Gert
Published: October 2010

Ultraviolet Resonance Raman (UVRR) spectroscopy—a Raman technique that combines high sensitivity with high selectivity and does not suffer from background fluorescence—is applied to the fluorescent H1 antihistamines tripelennamine (TRP) and mepyramine (MEP) in aqueous solution to elucidate their molecular structure as a function of pH. In a previous investigation of these compounds (C. Tardioli, G. Gooijer G. van der Zwan, J. Phys. Chem. B, 113, (2009), 6949), the presence of gauche conformers caused by intramolecular interaction of the protonated alkylamine tail with the pyridine nitrogen was assumed to explain the pH dependence of the fluorescence properties. In order to validate this assumption, use is made of the resonant excitation of the aminopyridine chromophore in TRP and MEP. In that way, structural information associated with the vibrations of that moiety can be obtained, and the changes it undergoes upon protonation can be monitored. Assignment of the vibrations was achieved with the help of a number of other compounds, and quantum chemical calculations. N,N‐Dimethylaminopyridine (2DMP) and its mono‐protonated form (2DMPH+) were investigated, since this molecule was shown to have optical properties closely resembling those of the aminopyridine moiety in TRP and MEP. Assignment of the vibrations of 2DMP was accomplished by comparison with the resonance Raman spectra of two other reference structures, 2‐aminopyridine and dimethylaniline—for which ordinary Raman data are available—and by Gaussian calculations. UVRR spectra of TRP and MEP could be readily interpreted on the basis of vibrational assignments of the parent chromophores, i.e. 2DMP and 2DMPH+. Vibrations of the aminopyridine chromophore in TRP and MEP at neutral pH, where the aminoalkyl chain is protonated, are modified when compared to the vibrational pattern recorded for a fully neutral molecule in alkaline solution. This implies an electronic redistribution in the ring originating from internal hydrogen bonding between the aminoalkyl tail and the aminopyridine chromophore. Copyright © 2010 John Wiley & Sons, Ltd.
In situ Raman spectroscopy studies on chromium oxide catalyst in an anhydrous hydrogen fluoride atmosphere
Authors: Xing Liqiong , Bi Qingyuan , Wang Yuejuan , Guo Ming , Lu Jiqing , Luo Mengfei
Published: October 2010

Changes of different chromium oxide species [Cr(VI), Cr(V) and Cr(III)] were investigated using in situ Raman spectroscopy in an anhydrous hydrogen fluoride (AHF) atmosphere. It was found that the Cr(VI) (CrO3) and Cr(V) (YCrO4) species were easy to fluorinate, and generated CrO2F2 or/and CrOF3, while the Cr(III) (Cr2O3) species was difficult to fluorinate. Moreover, the CrO2F2 and CrOF3 species were stable in the AHF atmosphere, but they easily transform into CrO3 in N2 atmosphere and further decomposed to Cr2O3 at 400 °C. Moreover, Cl/F exchange reaction of CF3CH2Cl to CF3CH2F over these Cr species indicated that the high‐oxidation‐state CrOxFy (CrO2F2 and CrOF3) species exhibited much higher reactivities than Cr2O3, suggesting that these species (CrO2F2 and CrOF3) may be the active phases of the reaction. Copyright © 2010 John Wiley & Sons, Ltd.
Photofragmentation mechanisms of nickel methyl xanthate—resonance Raman and density functional theory investigation
Authors: Wei Song‐Lin , Gao Ping‐Cai , Zhao Yan‐Ying , Wang Hui‐gang , Zheng Xuming
Published: October 2010

The C‐, D‐, and E‐band resonance Raman spectra were obtained for nickel methyl xanthate (NMX) in acetonitrile solution. Density functional calculations were carried out to help elucidate its ultraviolet electronic transitions and vibrational assignments of the resonance Raman spectra associated with the C‐, D‐, and E‐band absorptions. The Franck–Condon region photodissociation dynamics of NMX in C, D, and E‐band absorptions were revealed to have multidimensional characters and to be significantly different from one another in terms of the resonance Raman intensity patterns. The photofragmentation mechanism associated with C‐, D‐, and E‐band absorptions are briefly discussed. Copyright © 2010 John Wiley & Sons, Ltd.
Prazosin treatment of trauma nightmares and sleep disturbance in soldiers deployed in Iraq
Authors: Calohan Jess , Peterson Kris , Peskind Elaine R. , Raskind Murray A.
Published: October 2010

Trauma nightmares and sleep disturbance impair combat soldiers' functioning. The alpha‐1 adrenoreceptor antagonist prazosin has been demonstrated effective for these symptoms in Vietnam veterans. Thirteen soldiers seeking relief from distressing trauma nightmares impairing military function in northern Iraq in 2006 received prazosin alone or in combination with other psychotropics. Mean prazosin dose was 4.1 (SD = 2.2) mg before bed. Six soldiers improved markedly and 3 moderately on the Clinical Global Impression of Change Ratings of distressing dreams decreased from an average of 7.0 (SD = 0.7) to 2.9 (SD = 3.0, p < .001) and those of disturbed sleep from 6.7 (SD = 0.9) to 3.7 (SD = 2.4, p < .001). Prazosin appears effective and well tolerated in the desert warfare environment.
Underdiagnosis of posttraumatic stress disorder in at risk youth
Authors: Miele Drew , O'Brien Edward J.
Published: October 2010

Three studies examined the diagnosis of posttraumatic stress disorder (PTSD) in agencies treating at risk youth. Studies 1 and 2 (1999) found that baseline PTSD diagnosis was rare in a residential and an outpatient agency (2.3% and 5.4%, respectively) whereas trauma‐focused interviews identified PTSD in 47.7% and 44.6% of these clients. Subsequent training efforts increased awareness of PTSD and recognition of unique issues in assessing at risk youth. Study 3 (2009) reexamined PTSD diagnosis rates in these agencies 10 years later and found that the residential agency had an increased rate of PTSD diagnosis (10.8%), whereas PTSD diagnosis remained rare in the outpatient agency (4.0%). Suggestions are offered for increased accuracy in the diagnosis of PTSD and complex PTSD with at risk youth.
Polynorbornenes Containing Ferrocene Derivatives and Alkyne‐bis(tricarbonylcobalt)
Authors: Abd‐El‐Aziz Alaa S. , Winram Diana J. , Shipman Patrick O. , Bichler Lukas
Published: October 2010

Coordination of dicobalt hexacarbonyl to the alkyne moiety of norbornene complexes containing either ferrocene or η6‐chlorobenzene‐η5‐cyclopentadienyliron hexafluorophosphate, gave two unique trimetallic complexes available for ROMP. Polymerization of each monomer using Grubbs second generation catalyst gave organoiron/organocobalt polynorbornenes with weight average molecular weights between 55 300 and 69 000 with PDIs between 1.2 and 1.9. Cyclic voltammetric studies of the monomers and polymers at −40 °C showed a reversible reduction for cationic complexes containing η6‐benzene‐η5‐cyclopentadienyliron and for the dicobalt hexacarbonyl moieties while, a reversible oxidation for the ferrocene containing complex was observed. Thermal analysis showed that the cobalt carbonyl moiety of the polymers degraded near 130 °C; however, the polymeric backbone was stable up to 350 °C. Scanning electron microscopy (SEM) and SEM‐EDS indicated that the polymers possessed a fine globular morphology and that the distribution of iron and cobalt atoms was homogenous on the macro‐scale.

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Adaptive FE–BE coupling for an electromagnetic problem in ℝ3—A residual error estimator
Authors: Leydecker Florian , Maischak Matthias , Stephan Ernst P. , Teltscher Matthias
Published: October 2010

We construct a reliable and efficient residual‐based local a posteriori error estimator for a Galerkin method coupling finite elements and boundary elements for an eddy current problem in a three‐dimensional polyhedral domain. For the proof of the efficiency of the error estimator, we assume that the boundary mesh is quasi‐uniform and that the boundary surface and the boundary data satisfy certain smoothness assumptions. The Galerkin method uses lowest‐order Nédélec elements in the interior domain and vectorial surface rotations of continuous, piecewise bilinear functions on the boundary. Singular, weakly singular and hypersingular boundary integral operators appearing in the variational formulation show up in terms of the error estimator as well. The estimator is derived from the defect equation using a Helmholtz decomposition and Green's formulas. The decomposed parts of the Galerkin error are approximated by local interpolation operators. Numerical tests underline reliability and efficiency of the residual error estimator. Copyright © 2010 John Wiley & Sons, Ltd.
Enhanced neurochemical profile of the rat brain using in vivo 1H NMR spectroscopy at 16.4 T
Authors: Hong Sung‐Tak , Balla Dávid Zsolt , Shajan G. , Choi Changho , Uğurbil Kâmil , Pohmann Rolf
Published: October 2010

Single voxel magnetic resonance spectroscopy with ultrashort echo time was implemented at 16.4 T to enhance the neurochemical profile of the rat brain in vivo. A TE of 1.7 msec was achieved by sequence optimization and by using short‐duration asymmetric pulses. Macromolecular signal components were parameterized individually and included in the quantitative analysis, replacing the use of a metabolite‐nulled spectrum. Because of the high spectral dispersion, several signals close to the water line could be detected, and adjacent peaks could be resolved. All 20 metabolites detected in this study were quantified with Cramér‐Rao lower bounds below 20%, implying reliable quantification accuracy. The signal of acetate was detected for the first time in rat brain in vivo with Cramér‐Rao lower bounds of 16% and a concentration of 0.52 μmol/g. The absolute concentrations of most metabolites showed close agreement with values previously measured using in vivo 1H NMR spectroscopy and in vitro biochemical assay. Magn Reson Med, 2010. © 2010 Wiley‐Liss, Inc.
Considerations for measuring the fractional anisotropy of metabolites with diffusion tensor spectroscopy
Authors: Ellegood Jacob , Hanstock Chris C. , Beaulieu Christian
Published: October 2010

Diffusion tensor spectroscopy of metabolites in brain is challenging because of their lower diffusivity (i.e. less signal attenuation for a given b value) and much poorer signal‐to‐noise ratio relative to water. Although diffusion tensor acquisition protocols have been studied in detail for water, they have not been evaluated systematically for the measurement of the fractional anisotropy of metabolites such as N‐acetylaspartate, creatine and choline in the white and gray matter of human brain. Diffusion tensor spectroscopy was performed in vivo with variable maximal b values (1815 or 5018 s/mm2). Experiments were also performed on simulated spectra and isotropic alcohol phantoms of various diffusivities, ranging from approximately 0.54 × 10−3 to 0.13 × 10−3 mm2/s, to assess the sensitivity of diffusion tensor spectroscopic parameters to low diffusivity, noise and b value. The low maximum b value of 1815 s/mm2 yielded elevated fractional anisotropy (0.53–0.60) of N‐acetylaspartate in cortical gray matter relative to the more isotropic value (0.25–0.30) obtained with a higher b value of 5018 s/mm2; in contrast, the fractional anisotropy of white matter was consistently anisotropic with the different maximal b values (i.e. 0.43–0.54 for b = 1815 s/mm2 and 0.47–0.51 for b = 5018 s/mm2). Simulations, phantoms and in vivo data indicate that greater signal attenuation, to a degree, is desirable for the accurate quantification of diffusion‐weighted spectra for slowly diffusing metabolites. Copyright © 2010 John Wiley & Sons, Ltd.
Tracing the origins of metastasis
Authors: Nguyen Don X
Published: October 2010

Cancer metastasis is often considered an orderly sequence of events leading to the colonization of distal organs by malignant cells. In fact, the evolution of metastatic disease is a dynamic process that is influenced by unique cellular lineages, altered microenvironments, distinct anatomical restrictions and multiple genetic and epigenetic alterations. These factors all contribute to variable clinical courses, likely requiring tailored therapy. As we inch closer towards personalized medicine, there is a renewed conceptual and technological focus on characterizing the cellular and genetic heterogeneity within tumours, to ultimately trace the origins of metastatic cells in different cancers. Copyright © 2010 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Linking nanotechnology to gigawatts: Creating building blocks for smart PV modules
Authors: Poortmans J. , Baert K. , Govaerts J. , Mertens R. , Catthoor F. , Germain M. , Das J. , Driesen J.
Published: October 2010

Cost reduction, expressed commonly as a unit cost/Wp on the level of solar cells, PV modules and systems, is the overarching theme of the major part of worldwide activities in the field of photovoltaics. Obviously, this is the condition sine qua non to be met for reaching economical viability of solar photovoltaic energy. We already outlined 1 earlier that a number of nanotechnologies developed for advanced Si‐based nanoscale CMOS transistors might also be very useful for the race toward crystalline Si solar cells with higher efficiency and lower cost. The focus on this cost parameter might, however, obscure the growing need to add more functionality to the PV system if photovoltaic energy is to play an important role in the electricity generation scenarios of the future 2. In the view of the authors much of this added functionality could be integrated at the module or even within the module by using a number of microscale and nanoscale technologies. This added functionality on PV‐module level might in first instance aim at an increase of energy yield by adding electronic components allowing to minimize the effect of shadowing losses by allowing a certain degree of reconfigurability of the PV module. Eventually, this might also reach out further by integrating the DC–AC inverter with the module (allowing to reduce DC losses) and in the end even other components integrating control and interaction functions with the electricity grid. In this paper we describe the philosophy behind the concept of the “Smart PV module” as well as two crucial technologies to realize this concept: the embedding technology for cells and components in the so‐called U module and the development of a low‐cost technology for reliable high‐power components based on GaN‐on‐Si, enabling the high‐frequency switching transistors in the DC–DC or DC–AC converters or the low‐loss switches in a “reconfigurable” U module. Besides the well‐spread conviction that nanotechnological aspects will lead to advances in terms of solar cell performance and lower cell costs, the message which we would like to convey is the fact that the development of miniaturized components using advances in micro‐ and nanotechnology are also very likely to affect the development of the “smart PV module” concept, providing ground for the statement “linking nanoscale to gigawatts.” Copyright © 2010 John Wiley & Sons, Ltd.
Optical Characterization of Plasma‐Deposited SiO2‐Like Layers on Anisotropic Polymeric Substrates
Authors: Aresta Gianfranco , Premkumar Peter Antony , Starostin Sergey A. , de Vries Hindrik , van de Sanden Mauritius C. M. , Creatore Mariadriana
Published: October 2010

In this paper, the characterization of the optical anisotropy of poly(ethylene‐2,6‐naphthalate) (PEN) by means of Transmission Generalized Ellipsometry coupled with reflection multi‐angle Spectroscopic Ellipsometry (SE) measurements is presented. This study is functional to the determination of the refractive index of atmospheric pressure plasma‐deposited SiO2‐like layers deposited on PEN. The effect of the plasma duty cycle (DC) on the film properties is investigated. From the analysis of the optical properties, complemented with chemical and morphological studies, it is concluded that the increase in DC is responsible for the layer densification process, eventually causing an improvement in the PEN/SiO2 system barrier properties.

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A new regulatory switch in a JAK protein kinase
Authors: Tsui Vickie , Gibbons Paul , Ultsch Mark , Mortara Kyle , Chang Christine , Blair Wade , Pulk Rebecca , Stanley Mark , Starovasnik Melissa , Williams David , Lamers Maria , Leonard Phillip , Magnuson Steven , Liang Jun , Eigenbrot Charles
Published: October 2010

Members of the JAK family of protein kinases mediate signal transduction from cytokine receptors to transcription factor activation. Over‐stimulation of these pathways is causative in immune disorders like rheumatoid arthritis, psoriasis, lupus, and Crohn's disease. A search for selective inhibitors of a JAK kinase has led to our characterization of a previously unknown kinase conformation arising from presentation of Tyr962 of TYK2 to an inhibitory small molecule via an H‐bonding interaction. A small minority of protein kinase domains has a Tyrosine residue in this position within the αC‐β4 loop, and it is the only amino acid commonly seen here with H‐bonding potential. These discoveries will aid design of inhibitors that discriminate among the JAK family and more widely among protein kinases. Proteins 2011. © 2010 Wiley‐Liss, Inc.
Kinetics, in silico docking, molecular dynamics, and MM‐GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP‐binding site inhibitors: The role of water molecules examined
Authors: Hayes Joseph M. , Skamnaki Vicky T. , Archontis Georgios , Lamprakis Christos , Sarrou Josephine , Bischler Nicolas , Skaltsounis Alexios‐Leandros , Zographos Spyros E. , Oikonomakos Nikos G.
Published: October 2010

With an aim toward glycogenolysis control in Type 2 diabetes, we have investigated via kinetic experiments and computation the potential of indirubin (IC50 > 50 μM), indirubin‐3′‐oxime (IC50 = 144 nM), KT5720 (Ki = 18.4 nM) and staurosporine (Ki = 0.37 nM) as phosphorylase kinase (PhKγtrnc) ATP‐binding site inhibitors, with the latter two revealed as potent inhibitors in the low nM range. Because of lack of structural information, we have exploited information from homologous kinase complexes to direct in silico calculations (docking, molecular dynamics, and MM‐GBSA) to predict the binding characteristics of the four ligands. All inhibitors are predicted to bind in the same active site area as the ATP adenine ring, with binding dominated by hinge region hydrogen bonds to Asp104:O and Met106:O (all four ligands) and also Met106:NH (for the indirubins). The PhKγtrnc‐staurosporine complex has the greatest number of receptor‐ligand hydrogen bonds, while for the indirubin‐3′‐oxime and KT5720 complexes there is an important network of interchanging water molecules bridging inhibitor‐enzyme contacts. The MM‐GBSA results revealed the source of staurosporine's low nM potency to be favorable electrostatic interactions, while KT5720 has strong van der Waals contributions. KT5720 interacts with the greatest number of protein residues either by direct or 1‐water bridged hydrogen bond interactions, and the potential for more selective PhK inhibition based on a KT5720 analogue has been established. Including receptor flexibility in Schrödinger induced‐fit docking calculations in most cases correctly predicted the binding modes as compared with the molecular dynamics structures; the algorithm was less effective when there were key structural waters bridging receptor‐ligand contacts. Proteins 2011. © 2010 Wiley‐Liss, Inc.
Making a Cantonese‐Christian family: Quotidian Habits of language and background in a transnational Hongkonger church
Authors: Tse Justin K. H.
Published: October 2010

Studies of the Hong Kong‐Vancouver transnational migration network seldom pay close attention to religion in the everyday lives of Hongkonger migrants. Based on 9 months of ethnographic fieldwork at St. Matthew's Church, a Hong Kong church in Metro Vancouver, this paper examines the tacit assumptions and taken‐for‐granted quotidian practices through which a Hongkonger church is made. I argue that St. Matthew's Church has been constructed as a Hong Kong Cantonese‐Christian family space through the everyday use of language and invocations of a common educational background. This argument extends the literature on Hongkonger migration to Metro Vancouver by grounding it in a religious site whose intersections with Hong Kong migration to Vancouver consolidates the church as a religious mission with a specifically Hongkonger migration narrative. This consolidation is problematised as I show that contestations in church life by migrants from the People's Republic of China over language and asymmetrical educational backgrounds both reinforce and challenge the church as a Hongkonger congregation. Through an examination of these everyday interactions at St. Matthew's Church, this paper advances the geography of religion as I demonstrate that specific geographical narratives and networks shape quotidian practices in religious sites. Copyright © 2010 John Wiley & Sons, Ltd.
Effect of zirconium doping on ferroelectric properties and leakage‐current mechanism in Bi3.25La0.75Ti3O12 (BLT) thin films
Authors: Gautam Prikshit , Bhattacharyya Sudipta , Singh Sushil K. , Kumar Ravi , Tandon Ram Pal
Published: October 2010

Leakage‐current mechanism in BLT films after Zr doping was studied as a function of Zr doping. The ferroelectric properties improved with doping. With appropriate Zr‐doping concentration, such as x = 0.025, the remnant polarization (2Pr) increases by 36% and saturates afterwards. Different mechanisms for leakage‐current conduction were fitted with the observed current density–voltage (J–V) plots, and interplay between the electrode and bulk‐limited conduction was sought. Depending upon the field, the importance of a particular charge‐conduction mechanism (under the coexistance of multiple mechanisms) was studied. Three different regions, i.e., Ohmic, trap‐filled limited, Child's law were explicitly observed in J–V characteristics. Trap density was found to vary with Zr‐doping concentration. The measured VTFL was observed to reduce with increase in the temperature. The J–V behavior of BLT and Zr‐doped BLT thin films were found to follow Lampert's theory of space‐charge‐limited conduction in an insulator with traps. The observed increase in low‐field insulation was correlated with the space‐charge conduction taking into account the modification of dielectric constant with the Zr doping. Like in BLT thin films, the charge transport in Zr‐doped BLT thin films is well controlled by the space‐charge‐limited mechanism.
Charge transfer associated with the physical process of hardness equalization and the chemical event of the molecule formation and the dipole moments
Authors: Ghosh Dulal C. , Islam Nazmul
Published: October 2010

In this article, we have basically launched a search whether the dipole charge and dipole moment of heteronuclear diatomics can be justifiably evaluated in terms of charge transfer kernel using the hardness equalization principle as basis. We have derived a formula for computing dipole charge (q) on the basis of hardness equalization principle as q = aδ + b, where “a” and “b” are the constants and “δ” is the kernel of charge transfer from less hard atom to more hard atom during the rearrangement of charge on molecule formation. We have computed the dipole charges and dipole moments of as many as six different sets of compounds of widely diverse physicochemical behavior in terms of the algorithm derived in the present work. The computed dipole charge nicely reveals the known chemicophysical behavior of such compounds as are brought under the study. A comparative study of the nature of variation of theoretically evaluated and experimentally determined dipole moments reveals that there is an excellent agreement between the two sets of dipole data. Thus, the new algorithm derived for the calculation of the dipole charge using the hardness equalization principle as a basis is efficacious in computing the distribution and rearrangement of charge associated with the chemical event of molecule formation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Structural properties and the effect of 2,6‐diaminoanthraquinone on G‐tetrad, non‐G‐tetrads, and mixed tetrads—A density functional theory study
Authors: Deepa P. , Kolandaivel P. , Senthilkumar K.
Published: October 2010

Telomerase inhibitor causes the attrition of telomere length and consequently leading to senescence which require a lag period for cancer cells to stop proliferating. Telomeric sequences form quadruplex structures stabilized by tetrads. The structural and electronic properties related with interaction of 2,6‐diaminoanthraquinone and tetrads are the key step to elucidate the anticancer activity. The present study has been focused on the stability of the isolated tetrads and the effect of interaction of 2,6‐diaminoanthraquinone with G‐tetrad, non‐G‐tetrads, and mixed tetrads using density functional theory method in both gas and aqueous phases. The solvent interaction with the molecular systems has increased the stability of the isolated tetrads and complexes. The sharing of electron density between the interacting molecules is shown through electron density difference maps. The atoms in molecules theory and natural bond orbital analysis have been performed to study the nature of hydrogen bonds in the inhibitor interacting complexes. The linear correlation is shown between electron density [ρ(r)], and its Laplacian [(2ρ(r)] at the bond critical points. The strong binding nature of 2,6‐diaminoanthraquinone with studied tetrads reveals that this inhibitor is suitable to stabilize the above tetrads and inhibit the telomerase activity. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Electronic structure of the chlorinated fullerene C60Cl30 studied by quantum chemical modeling of X‐ray absorption spectra
Authors: Fedoseeva Yu. V. , Bulusheva L. G. , Okotrub A. V. , Asanov I. P. , Troyanov S. I. , Vyalikh D. V.
Published: October 2010

Electronic structure of the chlorinated fullerene D3d‐C60Cl30 has been studied using X‐ray photoelectron spectroscopy (XPS), X‐ray absorption near‐edge spectroscopy (XANES), and quantum chemical B3LYP calculations. The calculated shift of the core C 1s lines corresponding to the chlorinated carbon atoms and bare carbon atoms was shown to well agree with the experimental value obtained from the XPS data. This shift was taken into account in the construction of the theoretical XANES spectra near the C K‐edge of the molecule. Ground‐state calculation of D3d‐C60Cl30 and calculations of C59NCl and C60Cl29Ar+ ions simulating the excited states of the chlorinated fullerene (Z + 1 approximation) were used for modeling of C K‐edge and Cl L‐edge XANES data. A satisfactory agreement between experiment and theory was obtained in the case of Z + 1 approximation. Distinctions between the structure of the lowest unoccupied levels in the ground state and the C 1s excited state of D3d‐C60Cl30 have been revealed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Effective potential energy curves of H2 molecule evolving in a strong time‐dependent magnetic field
Authors: Vikas
Published: October 2010

Evolution of hydrogen molecule, starting initially from its field‐free ground state, in a time‐dependent (TD) magnetic field of order 1011 G is presented in a parallel internuclear axis and magnetic field‐axis configuration. Effective potential energy curves (EPECs), in terms of exchange and correlation energy, of the hydrogen molecule as a function of TD magnetic‐field strength, are analyzed through TD density functional computations based on a quantum fluid dynamics approach. The numerical computations are performed for internuclear separation R ranging from 0.1 to 14.0 a.u. The EPECs exhibit field‐dependent significant potential‐well minima both at large internuclear separations and at short internuclear separations with a considerable increase in the exchange and correlation energy of the hydrogen molecule. The results, when compared with the time‐independent (TI) studies involving static TI magnetic fields, reveal TD behavior of field‐dependent crossovers between different spin‐states of hydrogen molecule as indicated by the TI investigations in static magnetic fields. Besides this, present work reveals interesting dynamics in the TD total‐electronic charge‐density distribution of the hydrogen molecule. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Static electric dipole polarizabilities for isoelectronic sequences
Authors: Koch Volker , Andrae Dirk
Published: October 2010

Static electric dipole polarizabilities αd(Z,N) from numerical nonrelativistic restricted Hartree‐Fock (RHF) finite‐field calculations for closed‐shell atoms and isoelectronic ions with N ≤ 120 electrons are presented. For those sequences where the electronic ground state of the neutral or nearly neutral members is conserved upon increase of the nuclear charge number Z, i.e., for the nine sequences with N = 2, 4, 10, 12, 18, 28, 30, 36, or 46 electrons, systems with total charge number Q = Z − N varying in the range − 1 ≤ Q ≤ 90 were considered and their polarizability data fitted to rational functions of Q, with maximum absolute value of the relative error below 3%. The results presented here provide reference data (i) for algebraic approaches relying on basis functions and (ii) for the discussion of relativistic and correlation effects on polarizabilities along isoelectronic sequences. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Managing the interstitials, a System of Systems framework suited for the Ballistic Missile Defense System
Authors: Garrett Robert K. , Anderson Steve , Baron Neil T. , Moreland James D.
Published: October 2010

Recent engineering experiences with the Missile Defense Agency (MDA) Ballistic Missile Defense System (BMDS) highlight the need to analyze the BMDS System of Systems (SoS) including the numerous potential interactions between independently developed elements of the system. The term “interstitials” is used to define the domain of interfaces, interoperability, and integration between constituent systems in an SoS. The authors feel that this domain, at an SoS level, has received insufficient attention within systems engineering literature. The BMDS represents a challenging SoS case study as many of its initial elements were assembled from existing programs of record. The elements tend to perform as designed but their performance measures may not be consistent with the higher level SoS requirements. One of the BMDS challenges is interoperability, to focus the independent elements to interact in a number of ways, either subtle or overt, for a predictable and sustainable national capability. New capabilities desired by national leadership may involve modifications to kill chains, Command and Control (C2) constructs, improved coordination, and performance. These capabilities must be realized through modifications to programs of record and integration across elements of the system that have their own independent programmatic momentum. A challenge of SoS Engineering is to objectively evaluate competing solutions and assess the technical viability of tradeoff options. This paper will present a multifaceted technical approach for integrating a complex, adaptive SoS to achieve a functional capability. Architectural frameworks will be explored, a mathematical technique utilizing graph theory will be introduced, adjuncts to more traditional modeling and simulation techniques such as agent based modeling will be explored, and, finally, newly developed technical and managerial metrics to describe design maturity will be introduced. A theater BMDS construct will be used as a representative set of elements together with the interstitials representing the integration domain. Increased attention to the interstitial space of the overarching BMDS SoS construct and applying appropriate technical rigor and engineering due diligence with these added tools should greatly assist the BMDS in realizing its potential. © 2010 Wiley Periodicals, Inc. Syst Eng 14: 87–109, 2011