bluuebunny/crossref_metadata_2025 huggingface dataset:
Political and Legal Transformations of an Indonesian Polity
Authors: Benda-Beckmann Franz von , Benda-Beckmann Keebet von
Published: September 2013

Political and Legal Transformations of an Indonesian Polity is a long-term study of the historical transformations of the Minangkabau polity of nagari, property relations and the ever-changing dynamic relationships between Minangkabau matrilineal adat law, Islamic law and state law. While the focus is on the period since the fall of President Suharto in 1998, the book charts a long history of political and legal transformations before and after Indonesia's independence, in which the continuities are as notable as the changes. It also throws light on the transnational processes through which legal and political ideas spread and acquire new meanings. The multi-temporal historical approach adopted is also relevant to the more general discussions of the relationship between anthropology and history, the creation of customary law, identity construction, and the anthropology of colonialism.
Effect of orange peel and black tea extracts on markers of performance and cytokine markers of inflammation in horses
Authors: Streltsova Jennifer M , McKeever Kenneth H , Liburt Nettie R , Gordon Mary E , Filho Helio Manso , Horohov David W , Rosen Robert T , Franke William
Published: September 2013

This study tested the hypothesis that orange peel (O) and decaffeinated black tea (T) extracts would alter markers of exercise performance as well as exercise-induced mRNA expression for the inflammatory cytokines IL-6, TNF-alpha and IFN-gamma. Nine healthy, unfit Standardbred mares (age: 10±4years, ∼450kg) were assigned to three treatment groups in a randomized crossover design where each horse was administered one of the following; placebo (O; 21 water), black tea extract in water (T; 21) or orange peel extract in water (W; 21), via a nasogastric tube. One hour later the horses completed an incremental graded exercise test (GXT) on a treadmill at a fixed 6% grade with measurements and blood samples obtained at rest, at the end of each 1min step of the GXT and at 2 and 5min post-GXT. An additional set of blood samples for Polymerase Chain Reaction (PCR) measurements of mRNA was obtained before exercise and at 5 and 30min and 1, 2, 4 and 24h post-GXT. The GXTs were conducted between 0700 and 1200h not less than 7days apart. There were no differences (P>0.05) in VO2max, respiratory exchange ratio, run time, velocity at VO2max, core body temperature, haematocrit, creatine kinase (CK), plasma lactate concentrations, HR, right ventricular pressure (RVP) or pulmonary artery pressure (PAP) across treatments. A major finding was that orange peel extract significantly reduced post-exercise VO2recovery time (W = 112±7, O = 86±6, and T = 120±11s). There was a significant difference in plasma total protein concentration (TP) in the O runs compared with water and T. TNF-alpha mRNA expression was lower in the T runs compared with water and O trials. IFN-gamma mRNA expression levels appeared to be lower in both the T and O extract runs compared with the water trials. The mRNA expression of IL-6 was unaltered across treatment groups. These data suggest that orange peel and black tea extracts may modulate the cytokine responses to intense exercise. Orange peel extract reduced post-exercise recovery time and may potentially enhance the ability of horses to perform subsequent bouts of high-intensity exercise.
The Age of Revolution in the Indian Ocean, Bay of Bengal, and South China Sea: A Maritime Perspective
Authors: Anderson Clare
Published: September 2013

This essay explores the history of empire and rebellion from a seaborne perspective, through a focus on convict-ship mutiny in the Indian Ocean. It will show that the age of revolution did not necessarily spread outward from Europe and North America into colonies and empires, but rather complex sets of interconnected phenomena circulated regionally and globally in all directions. Convict transportation and mutiny formed a circuit that connected together imperial expansion and native resistance. As unfree labour, convicts might be positioned in global histories of the Industrial Revolution. And, as mutinous or insurgent colonial subjects, they bring together the history of peasant unrest and rebellion in south Asia with piracy in south-east Asia and the Pearl River delta. A subaltern history of convict transportation in the Indian Ocean thus has much to offer for an understanding of the maritime dimensions of the age of revolution.
“All We Have Done, We Have Done for Freedom”: TheCreoleSlave-Ship Revolt (1841) and the Revolutionary Atlantic
Authors: Rupprecht Anita
Published: September 2013

The revolt aboard the American slaving ship theCreole(1841) was an unprecedented success. A minority of the 135 captive African Americans aboard seized the vessel as it sailed from Norfolk, Virginia, to the New Orleans slave markets. They forced the crew to sail to the Bahamas, where they claimed their freedom. Building on previous studies of theCreole, this article argues that the revolt succeeded due to the circulation of radical struggle. Condensed in collective memory, political solidarity, and active protest and resistance, this circulation breached the boundaries between land and ocean, and gave shape to the revolutionary Atlantic. These mutineers achieved their ultimate aim of freedom due to their own prior experiences of resistance, their preparedness to risk death in violent insurrection, and because they sailed into a Bahamian context in which black Atlantic cooperation from below forced the British to serve the letter of their own law.
Pharmacokinetics and pharmacodynamics utilizing unbound target tissue exposure as part of a disposition-based rationale for lead optimization of benzoxaboroles in the treatment of Stage 2 Human African Trypanosomiasis
Authors: WRING STEPHEN , GAUKEL ERIC , NARE BAKELA , JACOBS ROBERT , BEAUDET BETH , BOWLING TANA , MERCER LUKE , BACCHI CYRUS , YARLETT NIGEL , RANDOLPH RYAN , PARHAM ROBIN , REWERTS CINDY , PLATNER JACOB , DON ROBERT
Published: September 2013

This review presents a progression strategy for the discovery of new anti-parasitic drugs that usesin vitrosusceptibility, time-kill and reversibility measures to define the therapeutically relevant exposure required in target tissues of animal infection models. The strategy is exemplified by the discovery of SCYX-7158 as a potential oral treatment for stage 2 (CNS) Human African Trypanosomiasis (HAT). A critique of current treatments for stage 2 HAT is included to provide context for the challenges of achieving target tissue disposition and the need for establishing pharmacokinetic–pharmacodynamic (PK–PD) measures early in the discovery paradigm. The strategy comprises 3 stages. Initially, compounds demonstrating promisingin vitroactivity and selectivity for the target organism over mammalian cells are advanced toin vitrometabolic stability, barrier permeability and tissue binding assays to establish that they will likely achieve and maintain therapeutic concentrations during in-life efficacy studies. Secondly,in vitrotime-kill and reversibility kinetics are employed to correlate exposure (based on unbound concentrations) within vitroactivity, and to identify pharmacodynamic measures that would best predict efficacy. Lastly, this information is used to design dosing regimens for pivotal pharmacokinetic–pharmacodyamic studies in animal infection models.
X-ray Microanalysis with PENELOPE
Authors: Llovet Xavier , Fernández-Varea JoséÈ María , Sempau Josep , Salvat Francesc
Published: September 2013

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.
X-Ray Spectromicroscopy Studies in Environmental Sciences
Authors: Thieme J. , Schmidt Claudia , Guttmann Peter , Prietzel J. , Kögel-Knabner Ingrid
Published: September 2013

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.
Quality Control of Fibers Along the Value Added Chain by Using Scanning Technique - from Fibers to the Final Product
Authors: Müssig Jörg , Schmid Hubert G.
Published: September 2013

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.
TEM Characterization in Al-C-Al2O3 Composites Produced by MA.
Authors: Santos-Beltrán Audel , Barajas Villaruel Juan Ignacio , Miki-Yoshida Mario , Vazquez Olvera Gregorio , Bejar Gomez Luis , Estrada-Guel Ivanovhic , Martinez-Sanchez Roberto
Published: September 2013

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.
Three-dimensional Structure of S. cerevisiae Phosphofructokinase: The ATP Bound State
Authors: Barcena Montserrat , Radermacher Michael , Bär Jörg , Kopperschläger Gerhard , Ruiz Teresa
Published: September 2013

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.
The use of second generation antipsychotics for post-traumatic stress disorder in a US Veterans Health Administration Medical Center
Authors: Hermes E. , Sernyak M. , Rosenheck R.
Published: September 2013

Background.

Prior studies of antipsychotic use in individuals with post-traumatic stress disorder (PTSD) are limited because administrative data lacks information on why providers choose particular medications.

Methods.

This study examined 2613 provider surveys completed at the time any second generation antipsychotic (SGA) was prescribed over a 20-month period at a single Veterans Affairs medical center. Clinical correlates and reasons for SGA selection among individuals with PTSD compared to those with other psychiatric disorders were identified using chi-square.

Results.

PTSD was the sole diagnosis inn = 339 (13%) and one of several psychiatric diagnoses inn = 236 (9%) surveys. ‘Efficacy’ was the most common reason given for the prescriptions of SGAs in all surveys (51%) and among individuals with PTSD (46%). ‘Sleep/sedation’ was the only reason cited, significantly more frequently among those with PTSD (39% with PTSD only, 35% with PTSD plus another diagnosis, and 31% without PTSD [χ2 = 12.86,p < 0.0016)]. The proportion identifying ‘efficacy’ as a reason for SGA use was smaller in patients with PTSD (44% with PTSD only, 49% with PTSD and another diagnosis, and 53% without PTSD [χ2 = 8.78,p < 0.0125)]. Quetiapine was the most frequently prescribed SGA in the entire sample and among veterans with PTSD (47%).

Conclusions.

Clinician use of SGAs is often driven by efficacy, for which there is limited evidence, and distinctly driven by the goal of sedation among patients with PTSD.
Konzept der Transition am Beispiel der Patienten mit Cystischer Fibrose
Authors: Becher Christine
Published: September 2013

Der Übergang von der Pädiatrie zur Erwachsenenmedizin bei Jugendlichen mit einer chronischen Erkrankung wie Cystische Fibrose ist eine Herausforderung für Patienten, Angehörige und Fachpersonen. Es ist wichtig, die Familien frühzeitig auf den Übergang vorzubereiten, das Selbstmanagement der Jugendlichen zu fördern und die Angehörigen im Ablösungsprozess zu unterstützen. Für die Übergabe der Patienten sind Transitionssprechstunden optimal. Sie gewährleisten eine nahtlose Weiterbetreuung im Erwachsenenzentrum und wirken sich positiv auf die Zufriedenheit von Jugendlichen und Eltern aus.
IAPs on the move: role of inhibitors of apoptosis proteins in cell migration
Authors: Oberoi-Khanuja T K , Murali A , Rajalingam K
Published: September 2013

Inhibitors of Apoptosis Proteins (IAPs) are a class of highly conserved proteins predominantly known for the regulation of caspases and immune signaling. However, recent evidence suggests a crucial role for these molecules in the regulation of tumor cell shape and migration by controlling MAPK, NF-κB and Rho GTPases. IAPs directly control Rho GTPases, thus regulating cell shape and migration. For instance, XIAP and cIAP1 function as the direct E3 ubiquitin ligases of Rac1 and target it for proteasomal degradation. IAPs are differentially expressed in tumor cells and have been targeted by several cancer therapeutic drugs that are currently in clinical trials. Here, we summarize the current knowledge on the role of IAPs in the regulation of cell migration and discuss the possible implications of these observations in regulating tumor cell metastases.
Nitrate-based niche differentiation by distinct sulfate-reducing bacteria involved in the anaerobic oxidation of methane
Authors: Green-Saxena A , Dekas A E , Dalleska N F , Orphan V J
Published: September 2013

Diverse associations between methanotrophic archaea (ANME) and sulfate-reducing bacterial groups (SRB) often co-occur in marine methane seeps; however, the ecophysiology of these different symbiotic associations has not been examined. Here, we applied a combination of molecular, geochemical and Fluorescence in situ hybridization (FISH) coupled to nanoscale secondary ion mass spectrometry (FISH-NanoSIMS) analyses of in situ seep sediments and methane-amended sediment incubations from diverse locations (Eel River Basin, Hydrate Ridge and Costa Rican Margin seeps) to investigate the distribution and physiology of a newly identified subgroup of the Desulfobulbaceae (seepDBB) found in consortia with ANME-2c archaea, and compared these with the more commonly observed associations between the same ANME partner and the Desulfobacteraceae (DSS). FISH analyses revealed aggregates of seepDBB cells in association with ANME-2 from both environmental samples and laboratory incubations that are distinct in their structure relative to co-occurring ANME/DSS consortia. ANME/seepDBB aggregates were most abundant in shallow sediment depths below sulfide-oxidizing microbial mats. Depth profiles of ANME/seepDBB aggregate abundance revealed a positive correlation with elevated porewater nitrate relative to ANME/DSS aggregates in all seep sites examined. This relationship with nitrate was supported by sediment microcosm experiments, in which the abundance of ANME/seepDBB was greater in nitrate-amended incubations relative to the unamended control. FISH-NanoSIMS additionally revealed significantly higher 15N-nitrate incorporation levels in individual aggregates of ANME/seepDBB relative to ANME/DSS aggregates from the same incubation. These combined results suggest that nitrate is a geochemical effector of ANME/seepDBB aggregate distribution, and provides a unique niche for these consortia through their utilization of a greater range of nitrogen substrates than the ANME/DSS.
Geometry of Quantum Computation with Qutrits
Authors: Li Bin , Yu Zu-Huan , Fei Shao-Ming
Published: September 2013

Determining the quantum circuit complexity of a unitary operation is an important problem in quantum computation. By using the mathematical techniques of Riemannian geometry, we investigate the efficient quantum circuits in quantum computation with n qutrits. We show that the optimal quantum circuits are essentially equivalent to the shortest path between two points in a certain curved geometry of SU(3n). As an example, three-qutrit systems are investigated in detail.
Human junctophilin-2 undergoes a structural rearrangement upon binding PtdIns(3,4,5)P3 and the S101R mutation identified in hypertrophic cardiomyopathy obviates this response
Authors: Bennett Hayley J. , Davenport John Bernard , Collins Richard F. , Trafford Andrew W. , Pinali Christian , Kitmitto Ashraf
Published: September 2013

JP2 (junctophilin-2) is believed to hold the transverse tubular and jSR (junctional sarcoplasmic reticulum) membranes in a precise geometry that facilitates excitation–contraction coupling in cardiomyocytes. We have expressed and purified human JP2 and shown using electron microscopy that the protein forms elongated structures ~15 nm long and 2 nm wide. Employing lipid-binding assays and quartz crystal microbalance with dissipation we have determined that JP2 is selective for PS (phosphatidylserine), with a Kd value of ~0.5 μM, with the N-terminal domain mediating this interaction. JP2 also binds PtdIns(3,4,5)P3 at a different site than PS, resulting in the protein adopting a more flexible conformation; this interaction is modulated by both Ca2+ and Mg2+ ions. We show that the S101R mutation identified in patients with hypertrophic cardiomyopathy leads to modification of the protein secondary structure, forming a more flexible molecule with an increased affinity for PS, but does not undergo a structural transition in response to binding PtdIns(3,4,5)P3. In conclusion, the present study provides new insights into the structural and lipid-binding properties of JP2 and how the S101R mutation may have an effect upon the stability of the dyad organization with the potential to alter JP2–protein interactions regulating Ca2+ cycling.
Hypoxia activates muscle-restricted coiled-coil protein (MURC) expression via transforming growth factor-β in cardiac myocytes
Authors: Shyu Kou-Gi , Cheng Wen-Pin , Wang Bao-Wei , Chang Hang
Published: September 2013

The expression of MURC (muscle-restricted coiled-coil protein), a hypertrophy-regulated gene, increases during pressure overload. Hypoxia can cause myocardial hypertrophy; however, how hypoxia affects the regulation of MURC in cardiomyocytes undergoing hypertrophy is still unknown. The aim of the present study was to test the hypothesis that hypoxia induces MURC expression in cardiomyocytes during hypertrophy. The expression of MURC was evaluated in cultured rat neonatal cardiomyocytes subjected to hypoxia and in an in vivo model of AMI (acute myocardial infarction) to induce myocardial hypoxia in adult rats. MURC protein and mRNA expression were significantly enhanced by hypoxia. MURC proteins induced by hypoxia were significantly blocked after the addition of PD98059 or ERK (extracellular-signal-regulated kinase) siRNA 30 min before hypoxia. Gel-shift assay showed increased DNA-binding activity of SRF (serum response factor) after hypoxia. PD98059, ERK siRNA and an anti-TGF-β (transforming growth factor-β) antibody abolished the SRF-binding activity enhanced by hypoxia or exogenous administration of TGF-β. A luciferase promoter assay demonstrated increased transcriptional activity of SRF in cardiomyocytes by hypoxia. Increased βMHC (β-myosin heavy chain) and BNP (B-type natriuretic peptide) protein expression and increased protein synthesis was identified after hypoxia with the presence of MURC in hypertrophic cardiomyocytes. MURC siRNA inhibited the hypertrophic marker protein expression and protein synthesis induced by hypoxia. AMI in adult rats also demonstrated increased MURC protein expression in the left ventricular myocardium. In conclusion, hypoxia in cultured rat neonatal cardiomyocytes increased MURC expression via the induction of TGF-β, SRF and the ERK pathway. These findings suggest that MURC plays a role in hypoxia-induced hypertrophy in cardiomyocytes.
Multiple‐input–multiple‐output channel modelling using multi‐layer perceptron with finite impulse response and infinite impulse response synapses
Authors: Sarma Kandarpa Kumar , Mitra Abhijit
Published: September 2013

Multiple‐input–multiple‐output (MIMO) wireless technology is a viable option likely to be able to meet the demands of the ever‐expanding mobile networks. For MIMO system, channel estimation is still a challenging area due to several difficulties. Soft‐computational approaches can be additions to the list of traditional methods of MIMO channel modelling primarily because these tools, for their ability to learn, are better placed to use channel side information for improved performance. One of the viable means of such innovative channel estimation is the use of the artificial neural network (ANN) in a feedforward format known as multi‐layer perceptron (MLP). But as these ANNs prove to be suitable for static and slowly varying cases, time‐varying MIMO channels are modelled using modified MLP with temporal attributes developed using finite impulse response (FIR) and infinite impulse response (IIR) blocks in place of the synaptic links. Six sub‐classes of each of the FIR‐MLP and the IIR‐MLP are formulated, which show better performance than the conventional MLP in modelling the MIMO channels.
Synthesis of superparamagnetic iron oxide nanoparticles in carbon reduction method
Authors: Zhang Qiang , Li Junyang , Chou Xiujian , Gao Libo , Hai Zhenyin , Xue Chenyang
Published: September 2013

Owing to the superparamagnetic iron oxide nanoparticles’ wide applications, a new approach in the synthesis of mainly superparamagnetic iron oxide nanoparticles is reported. The Fe3O4 nanoparticles (∼500 nm) were synthesised through the carbon reduction method, which is a brand new method. The best parameters of synthesis of the nanoparticles are fixed through characterising by transmission electron microscope (TEM), X‐ray diffraction and a vibrating sample magnetometer of the Fe3O4 nanoparticles obtained under different experimental conditions. The TEM characterisation results show that the best ratio of the carbon and ferric chloride is 3:1 and the most suitable heating time is 3 h. The nanoparticles, which were obtained with furnace cooling under vacuum condition after 3 h heating, have the best magnetic properties and most stable crystal from. The characterisations of SiO2 protected nanoparticles demonstrate that the component of the nanoparticles is Fe3O4. The UV–vis absorption spectrum of the Fe3O4 nanoparticles demonstrates wide‐range light absorption of the Fe3O4 nanoparticles. Moreover, quantitative analysis of this new method is conducted to confirm repeatability. The actual qualities of the Fe3O4 nanoparticles are always consistent with the theoretical ones, which indicate that the repeatability of this method is excellent.
Recurrent modified Elman neural network control of permanent magnet synchronous generator system based on wind turbine emulator
Authors: Lin Chih-Hong
Published: September 2013

The two recurrent modified Elman neural networks (NNs) controlled permanent magnet (PM) synchronous generator system based on wind turbine emulator is proposed to regulate output voltages of rectifier and inverter in this study. First, the wind turbine emulator, which adopts a closed-loop PM synchronous servo motor drive system to act as prime machine, is designed to drive the PM synchronous generator system to yield the maximum power at different wind speeds. Then, the rotor speed of the PM synchronous generator, the DC bus voltage, and current of the rectifier are detected simultaneously to yield maximum DC power of the rectifier through DC bus power control. Moreover, one online training recurrent modified Elman NN controller is developed to regulate DC bus voltage in the output end of rectifier and another online training recurrent modified Elman NN controller is developed to regulate AC power in the output end of inverter in order to improve the control performance. Finally, some experimental results are verified to show the effectiveness of the proposed recurrent modified Elman NN controlled PM synchronous generator system based on wind turbine emulator.
Low power consumption resistance random access memory with Pt/InOx/TiN structure
Authors: Yang Jyun-Bao , Chang Ting-Chang , Huang Jheng-Jie , Chen Yu-Ting , Tseng Hsueh-Chih , Chu Ann-Kuo , Sze Simon M. , Tsai Ming-Jinn
Published: September 2013

In this study, the resistance switching characteristics of a resistive random access memory device with Pt/InOx/TiN structure is investigated. Unstable bipolar switching behavior is observed during the initial switching cycle, which then stabilizes after several switching cycles. Analyses indicate that the current conduction mechanism in the resistance state is dominated by Ohmic conduction. The decrease in electrical conductance can be attributed to the reduction of the cross-sectional area of the conduction path. Furthermore, the device exhibits low operation voltage and power consumption.
Optically activated shutter using a photo-tunable short-pitch chiral nematic liquid crystal
Authors: Morris S. M. , Qasim M. M. , Cheng K. T. , Castles F. , Ko D.-H. , Gardiner D. J. , Nosheen S. , Wilkinson T. D. , Coles H. J. , Burgess C. , Hill L.
Published: September 2013

We report the demonstration of an optically activated shutter based upon a short-pitch chiral nematic liquid crystal (LC) device sandwiched between crossed polarizers. This LC is comprised of photo-active chiral dopants. In the trans-state, the LC appears dark between crossed polarizers due to the very short pitch. As the pitch is extended through exposure to ultraviolet light, the device becomes transmissive reaching a maximum for a particular value of the pitch. As a result, it is possible to switch between the light and dark states by subjecting the device to visible light so as to cause a cis-trans photo-isomerisation.
Visible light induced photocatalytic reduction of metals (Cr, Cu, Ni, and Zn) and its synergism with different pH, TiO2, and H2O2 doses in simulated wastewater
Authors: Singh Chandan , Chaudhary Rubina
Published: September 2013

An attempt has been made to treat the wastewater containing a combination of inorganic contaminants to take the advantage of solar photocatalytic redox reactions. Synthetic wastewater is prepared containing substantial heavy metals to obtain a simultaneous reduction of both the wastewater components. The reaction is also attempted at different pH values to optimize the same. The metals in the waste combination are Cr, Ni, Zn, and Cu. Dark adsorption reactions are also performed along with the sunlight irradiation, in order to understand the process in detail. Results show that significant chromium and copper are the metals which are significantly reduced as compared to the other two metals studied. Chromium showed maximum reduced in the acidic pH range whereas the other metals were reduced in the alkaline and neutral pH ranges. The results provide a cost-effective method to remove organic and inorganic pollutants simultaneously in the simulated wastewater through photocatalytic.
Harmonic phase detector for phase locking of cryogenic terahertz oscillators
Authors: Kalashnikov Konstantin V. , Khudchenko Andrey V. , Koshelets Valery P.
Published: September 2013

We present a simple and effective way to phase lock terahertz cryogenic oscillators. Extreme nonlinearity of a superconductor-insulator-superconductor tunnel junction allows its implementation as a cryogenic high-harmonic phase detector (HPD), which is used both for mixing a terahertz oscillator signal with a microwave reference and for generating a phase error feedback signal that is directly applied to the oscillator for its phase locking. An integration of the HPD with a cryogenic flux-flow oscillator results in synchronization bandwidth as wide as 70 MHz (significantly exceeding conventional room-temperature system bandwidth), providing phase locking of 84% emitted power for 15 MHz oscillator linewidth.
Rotationally resolved ${\tilde{B}} \leftarrow {\tilde{X}}$B̃←X̃ electronic spectra of the isopropoxy radical: A comparative study
Authors: Liu Jinjun , Melnik Dmitry , Miller Terry A.
Published: September 2013

The \documentclass[12pt]{minimal}\begin{document}$\tilde{B} - \tilde{X}$\end{document}B̃−X̃ laser-induced-fluorescence spectrum of jet-cooled isopropoxy radical (i-C3H7O·) has been recorded. Using an isolated state model the observed rotational and fine structure of the origin band has been well simulated to determine rotational constants for both the \documentclass[12pt]{minimal}\begin{document}$\tilde{X}$\end{document}X̃ and \documentclass[12pt]{minimal}\begin{document}$\tilde{B}$\end{document}B̃ states and the electron spin-rotation constants of the \documentclass[12pt]{minimal}\begin{document}$\tilde{X}$\end{document}X̃ state. The line intensities are well simulated with a parallel transition type, requiring the same symmetry for the levels involved of each the \documentclass[12pt]{minimal}\begin{document}$\tilde{X}$\end{document}X̃ and \documentclass[12pt]{minimal}\begin{document}$\tilde{B}$\end{document}B̃ state, which confirms the previous suggestion that going from ethoxy (C2H5O·) to isopropoxy, the energy ordering of the electron configurations with in- and out-of-plane half-filled p-orbitals of the oxygen atom is reversed and the ground vibronic symmetry changes from a″ to a′. However, the observed spin-rotation coupling constants are not consistent with their predication from either semi-empirical theory or quantum chemical calculations. Additionally, the lack of observed transitions involving the out-of-plane transition moment component is not consistent with high level electronic structure calculations suggesting mixing of vibronic levels by strong spin-orbit coupling. A new twofold model has been developed that explicitly includes Coriolis and spin-orbit coupling between different vibronic levels. This model renders the discrepancy between theoretical and experimental spin-rotation constants moot. Moreover, it determines independently the contributions to the observed splitting between the lowest two levels, resulting from non-relativistic kinetic and Coulombic effects, and that due to the relativistic spin-orbit interaction. The experimental values show that these effects are comparable, but that the vibronic one is slightly more important. This result is at variance with state-of-the-art electronic structure calculations which otherwise do a remarkably good job of describing the ground state of isopropoxy.
Conical-intersection quantum dynamics of OH(A2Σ+) + H(2S) collisions
Authors: Gamallo Pablo , Akpinar Sinan , Defazio Paolo , Petrongolo Carlo
Published: September 2013

We present the conical-intersection quantum dynamics of the nonreactive quenching (NQ) OH(A2Σ+) + H′(2S) → OH(X2Π) + H′(2S), exchange (X) OH(A2Σ+) + H′(2S) → OH′(A2Σ+) + H(2S), exchange-quenching (XQ) OH(A2Σ+) + H′(2S) → OH′(X2Π) + H(2S), and reaction (R) OH(A2Σ+) + H′(2S) → O(1D) + H2$( {X\sideset{^{1}}{_{g}^{+}}{\Sigma}})$(XΣg+1) collisions. We obtain initial-state-resolved reaction probabilities, cross sections, and rate constants by considering OH in the ground vibrational state and in the rotational levels j0 = 0, 1, 2, and 5. Coupled-channel real wavepackets (WPs) on the $\tilde X\sideset{^{1}}{^{\prime}}{A} $X̃A′1 and $\tilde B\sideset{^{1}}{^{\prime}}{A} $B̃A′1 coupled electronic states are propagated by using the Dobbyn and Knowles diabatic potential surfaces and coupling [A. J. Dobbyn and P. J. Knowles, Mol. Phys. 91, 1107 (1997)10.1080/002689797170842 and A. J. Dobbyn and P. J. Knowles, Faraday Discuss. 110, 207 (1998)]10.1039/FD110207, and performing asymptotic or flux analysis. NQ is the preferred product channel, followed by XQ, R, and X. Moreover, the nonadiabatic quenching processes account for more than 80% of the total rate constants. WP snapshots show a reaction mechanism in good agreement with reaction probabilities. NQ, XQ, and R cross sections, and NQ rate constants decrease with the collision energy and j0, whereas the X reactivity increases, and XQ and R rates are nearly constant with j0. In general, quantum rate constants are smaller than experimental or quasiclassical data.
Rectification properties of nanocrystalline diamond/silicon p-n heterojunction diodes
Authors: Teii Kungen , Ikeda Tomohiro
Published: September 2013

Carrier transport mechanism in n-type nanocrystalline diamond (NCD)/p-type Si heterojunction diodes prepared by microwave plasma-enhanced chemical vapor deposition is studied in a temperature range of room temperature to 473 K. Current-voltage measurements show at most three orders of magnitude of rectification at ±20 V of biasing and room temperature, depending upon the deposition temperature. The current-voltage characteristics are described with the high ideality factor and the low current injection barrier due to the disordered NCD/Si heterojunction interface, mainly associated with grain boundaries in the NCD film. The Arrhenius plots of the currents reveal that the thermal excitation of carriers limits the conduction, and the apparent activation energy decreases drastically upon the bias voltage change from reverse to forward. The current injection mechanism at the interface is explained along the predicted energy-band diagrams, such that the major carriers from the defect states of the NCD are injected into the conduction band of the Si by forward biasing.
Imprint electric field controlled electronic transport in TlGaSe2 crystals
Authors: Seyidov MirHasan Yu , Suleymanov Rauf A. , Balaban Ertan , Şale Yasin
Published: September 2013

The effect of built–in electric field onto the dc electrical conductivity, photoconductivity, and electrical switching phenomenon were investigated in TlGaSe2 layered semiconductor within the temperature range of 77–300 K. We have used different types of electrodes for different TlGaSe2 samples in both parallel and perpendicular directions to the plane of layers. The effect of electric field was investigated by cooling the samples from the room temperature under the electric field and then removing it at ∼80 K. After the procedure, it was found that a built-in internal electric field which strongly affects transport properties appears in TlGaSe2 crystals. Substantial increasing of both dark currents and photo-conductivities were observed predominantly at low temperatures, where hopping was the main conductivity mechanism. The anomalous decrease of the activation energy in the low temperature region and the switching effect are also the main experimental findings of the present work. Such behavior can be understood by assuming that the built-in electric field greatly increases the contribution of the hopping conductivity at low temperatures. Obtained results are discussed on the basis of the models widely used for disordered semiconductors. It was shown that TlGaSe2 crystal demonstrates the peculiar behavior that is typical to such type of semiconductors.
Continuum modeling of charging process and piezoelectricity of ferroelectrets
Authors: Xu Bai-Xiang , von Seggern Heinz , Zhukov Sergey , Gross Dietmar
Published: September 2013

Ferroelectrets in the form of electrically charged micro-porous foams exhibit a very large longitudinal piezoelectric coefficient d33. The structure has hence received wide application interests as sensors particularly in acoustic devices. During charging process, electrical breakdown (Paschen breakdown) takes place in the air pores of the foam and introduces free charge pairs. These charges are separated by electrostatic forces and relocated at the interfaces between the polymer and the electrically broken-down medium, where they are trapped quasistatically. The development of this trapped charge density along the interfaces is key for enabling the piezoelectricity of ferroelectrets. In this article, an internal variable based continuum model is proposed to calculate the charge density development at the interfaces, whereas a Maxwell stress based electromechanical model is used for the bulk behavior, i.e., of the polymer and of the medium where the Paschen breakdown takes place. In the modeling, the electrostatic forces between the separated charge pairs are included, as well as the influence of deformation of the solid layers. The material models are implemented in a nonlinear finite element scheme, which allows a detailed analysis of different geometries. A ferroelectret unit with porous expanded polytetrafluoroethylene (ePTFE) surrounded by fluorinated ethylene propylene is studied first. The simulated hysteresis curves of charge density at the surfaces and the calculated longitudinal piezoelectric constant are in good agreement with experimental results. Simulations show a strong dependency of the interface charge development and thus the remnant charges on the thicknesses of the layers and the permittivity of the materials. According to the calculated relation between d33 and the Young's modulus of ePTFE, the value of the Young's modulus of ePTFE is identified to be around 0.75 MPa, which lies well in the predicted range of 0.45 to 0.80 MPa, determined from the dielectric resonance spectra in the work of Zhang et al. [X. Q. Zhang et al., J. Appl. Phys. 108, 064113 (2010)]. To show the potential of the models, it is also applied to simulation of ferroelectrets with a lens shape. The results indicate that the electrical breakdown happens in a sequential manner, and the local piezoelectric coefficient varies with position. Thereby, the middle point on the surface exhibits the maximum d33. The simulation results obtained by the proposed models will provide insight for device optimization.
Measurement of the polarization vector in BiMnO3 multiferroic thin films using surface and embedded microelectrodes
Authors: Mickel Patrick R. , Buvaev Sanal , Kamalov Andrei , Jeen Hyoungjeen , Finnegan Patrick , Biswas Amlan , Hebard Arthur F. , James Conrad D.
Published: September 2013

We present a technique for resolving multiple spatial components of the remanent polarization vectors in thin film ferroelectrics. Using complementary electrode configurations of surface and embedded interdigital microelectrode arrays, both the in-plane and out-of-plane polarizations were measured independently. As a result, we found that the ferroelectric polarization vector was 16% larger than what typical measurement geometries would report. The spatial sensitivity exhibited by the method presented here is crucial to identifying novel coupling mechanisms which lead to modified ferroelectric polarization vector components.
A test of systematic coarse-graining of molecular dynamics simulations: Transport properties
Authors: Fu Chia-Chun , Kulkarni Pandurang M. , Shell M. Scott , Leal L. Gary
Published: September 2013

To what extent can a “bottom-up” mesoscale fluid model developed through systematic coarse-graining techniques recover the physical properties of a molecular scale system? In a previous paper [C.-C. Fu, P. M. Kulkarni, M. S. Shell, and L. G. Leal, J. Chem. Phys. 137, 164106 (2012)]10.1063/1.4759463, we addressed this question for thermodynamic properties through the development of coarse-grained (CG) fluid models using modified iterative Boltzmann inversion methods that reproduce correct pair structure and pressure. In the present work we focus on the dynamic behavior. Unlike the radial distribution function and the pressure, dynamical properties such as the self-diffusion coefficient and viscosity in a CG model cannot be matched during coarse-graining by modifying the pair interaction. Instead, removed degrees of freedom require a modification of the equations of motion to simulate their implicit effects on dynamics. A simple but approximate approach is to introduce a friction coefficient, γ, and random forces for the remaining degrees of freedom, in which case γ becomes an additional parameter in the coarse-grained model that can be tuned. We consider the non-Galilean-invariant Langevin and the Galilean-invariant dissipative particle dynamics (DPD) thermostats with CG systems in which we can systematically tune the fraction ϕ of removed degrees of freedom. Between these two choices, only DPD allows both the viscosity and diffusivity to match a reference Lennard-Jones liquid with a single value of γ for each degree of coarse-graining ϕ. This friction constant is robust to the pressure correction imposed on the effective CG potential, increases approximately linearly with ϕ, and also depends on the interaction cutoff length, rcut, of the pair interaction potential. Importantly, we show that the diffusion constant and viscosity are constrained by a simple scaling law that leads to a specific choice of DPD friction coefficient for a given degree of coarse-graining. Moreover, we find that the pair interaction distance cutoffs used for DPD random and dissipative forces should be considered separately from that of the conservative interaction potential.
Kinetic measurements of the C2H5O2 radical using time-resolved cavity ring-down spectroscopy with a continuous source
Authors: Melnik Dmitry , Miller Terry A.
Published: September 2013

We report on the design of a time-resolved, high duty-factor cavity ring-down apparatus utilizing a continuous laser and detail a technique for the accurate and precise measurement of effective reaction rate constants with it. This report complements an earlier paper concerning the measurement of the absolute absorption cross-sections, σP, of reactive intermediates. To demonstrate the performance of the new technique, we have measured the decay rate of ethyl peroxy radicals by monitoring the \documentclass[12pt]{minimal}\begin{document}$\tilde{A}\leftarrow \tilde{X}$\end{document}Ã←X̃ origin band of the G-conformer of these species. A measured value kobs/σP = 1.827(45) × 107 cm/s was determined and it, along with the previously measured value of σP, was used to derive the value of kobs = 9.66(44)×10−14 cm3/s, for the effective rate constant for ethyl peroxy self-reaction (all uncertainties are 1 σ). The present value of kobs is compared to those previously reported, and sources of systematic errors and their impact are discussed.
Structures and optical absorptions of PbSe clusters from ab initio calculations
Authors: Zeng Qun , Shi Jing , Jiang Gang , Yang Mingli , Wang Fan , Chen Jun
Published: September 2013

Based on the low-lying structures of (PbSe)n (n = 1–10) clusters identified with a ﬁrst-principles molecular dynamics approach, two growth patterns with distinct structure and energy evolutions were predicted for the even-n and odd-n clusters, respectively. Moreover, the clusters favor a simple cubic and bulk-like growth pattern, unlike the extensively studied II–VI clusters whose structural diversity has been well established. The overlap between 6p of Pb and 4p of Se makes not only the ordered and bulk-like structures but also a stable building block of (PbSe)4. The high stability of (PbSe)4 is recognized in terms of its binding energy, HOMO-LUMO gap, appearance in the structures of larger-size clusters, as well as its appearance in the fragmentation products of PbSe clusters. The geometrical and electronic structures of the PbSe clusters were further studied within the density functional theory framework including spin-orbital (SO) coupling. We found that SO coupling does not change the relative stability of the clusters but reduces their binding energy significantly. Particularly, the SO effect has a great impact on the UV–vis spectra of the clusters, which were simulated with time-dependent density functional theory at SO level of zeroth-order regular approximation.
RNA functionalized singled-walled carbon nanotube devices for chemical sensing
Authors: Liu Y. , Chen M. , Wang M. L. , Dokmeci M. R.
Published: September 2013

Gas sensing characteristics of single-walled carbon nanotube (SWNT) devices decorated with single-stranded RNA (ss-RNA) were studied. Our results showed that RNA decoration could significantly improve the magnitude of SWNTs' response to methanol and IPA vapors. Furthermore, the sensing characteristics of various RNA functionalized SWNT devices were highly sequence dependent. Specifically, for homo RNA decorated SWNTs, the sensing response followed the trend: C > G > U > A for methanol and G > C > U > A for IPA. For repeated RNA base coated SWNTs, the sensing response trend was: GU > AG > AC > CU for methanol and GU > AC > AG > CU for IPA. These findings provided insight to the binding affinities of RNA oligomers on SWNTs and further paved the way to control the sensing specificity of RNA functionalized SWNT sensors for chemical and biological applications.
Clean transfer of graphene and its effect on contact resistance
Authors: Lee Jooho , Kim Yongsung , Shin Hyeon-Jin , Lee ChangSeung , Lee Dongwook , Moon Chang-Yul , Lim Juhwan , Chan Jun Seong
Published: September 2013

We demonstrate herein an effective method of forming a high-quality contact between metal and graphene on a wafer as large as 6 in. This gold-assisted transfer method producing no polymer residue on the graphene surface is introduced, and then the gold film is used directly as an electrode to form the transfer length method pattern for calculating the contact resistance. The graphene surface obtained using the gold-assisted transfer method is clean and uniform without residue or contamination, and its contact resistance is at least 60% lower than that obtained using the conventional poly(methyl methacrylate) assisted transfer method.
An effective method for state population within time-dependent density functional theory
Authors: Wang Feng , Jiang Lan , Hong Xuhai , Jiao Yalong , Wang Jianguo , Zhang Fengshou
Published: September 2013

The determination of state population probability within the framework of time-dependent density functional theory (TDDFT) has remained a widely open question. The aim of this study is to find out whether and how this probability can be extracted from time-dependent density, which has been used as the basic variable within TDDFT. We propose an effective method to calculate state population probabilities, which has been well validated in benchmark case studies on nonresonant (detuned) Rabi oscillations of a Na atom, Na2 dimer, and Na4 cluster irradiated by a monochromatic laser.
Mechanics of severing for large microtubule complexes revealed by coarse-grained simulations
Authors: Theisen Kelly E. , Desai Neha J. , Volski Allison M. , Dima Ruxandra I.
Published: September 2013

We investigate the mechanical behavior of microtubule (MT) protofilaments under the action of bending forces, ramped up linearly in time, to provide insight into the severing of MTs by microtubule associated proteins (MAPs). We used the self-organized polymer model which employs a coarse-grained description of the protein chain and ran Brownian dynamics simulations accelerated on graphics processing units that allow us to follow the dynamics of a MT system on experimental timescales. Our study focused on the role played in the MT depolymerization dynamics by the inter-tubulin contacts a protofilament experiences when embedded in the MT lattice, and the number of binding sites of MAPs on MTs. We found that proteins inducing breaking of MTs must have at least three attachment points on any tubulin dimer from an isolated protofilament. In contrast, two points of contact would suffice when dimers are located in an intact MT lattice, in accord with experimental findings on MT severing proteins. Our results show that confinement of a protofilament in the MT lattice leads to a drastic reduction in the energy required for the removal of tubulin dimers, due to the drastic reduction in entropy. We further showed that there are differences in the energetic requirements based on the location of the dimer to be removed by severing. Comparing the energy of tubulin dimers removal revealed by our simulations with the amount of energy resulting from one ATP hydrolysis, which is the source of energy for all MAPs, we provided strong evidence for the experimental finding that severing proteins do not bind uniformly along the MT wall.
Reduced purities as measures of decoherence in many-electron systems
Authors: Franco Ignacio , Appel Heiko
Published: September 2013

A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced purities can be used to characterize electronic decoherence in the common case when the many-body electronic density matrix is not known and only reduced information about the electronic subsystem is available. Being defined from reduced electronic quantities, the interpretation of the reduced purities is more intricate than the usual (many-body) purity. This is because the nonidempotency of the r-body reduced electronic density matrix that is the basis of the reduced purity measures can arise due to decoherence or due to electronic correlations. To guide the interpretation, explicit expressions are provided for the one-body and two-body reduced purities for a general electronic state. Using them, the information content and structure of the one-body and two-body reduced purities is established, and limits on the changes that decoherence can induce are elucidated. The practical use of the reduced purities to understand decoherence dynamics in many-electron systems is exemplified through an analysis of the electronic decoherence dynamics in a model molecular system.