bluuebunny/crossref_metadata_2025 huggingface dataset:
Consensus model of a cyanobacterial light-dependent protochlorophyllide oxidoreductase in its pigment-free apo-form and photoactive ternary complex
Authors: Schneidewind Judith , Krause Frank , Bocola Marco , Stadler Andreas Maximilian , Davari Mehdi D. , Schwaneberg Ulrich , Jaeger Karl-Erich , Krauss Ulrich
Published: September 2019

Photosynthetic organisms employ two different enzymes for the reduction of the C17 = C18 double bond of protochlorophyllide (Pchlide), yielding the chlorophyll precursor chlorophyllide. First, a nitrogenase-like, light-independent (dark-operative) Pchlide oxidoreductase and secondly, a light-dependent Pchlide oxidoreductase (LPOR). For the latter enzyme, despite decades of research, no structural information is available. Here, we use protein structure modelling, molecular dynamics (MD) simulations combined with multi-wavelength analytical ultracentrifugation (MWA-AUC) and small angle X-ray scattering (SAXS) experiments to derive a consensus model of the LPOR apoprotein and the substrate/cofactor/LPOR ternary complex. MWA-AUC and SAXS experiments independently demonstrate that the apoprotein is monomeric, while ternary complex formation induces dimerization. SAXS-guided modelling studies provide a full-length model of the apoprotein and suggest a tentative mode of dimerization for the LPOR ternary complex, supported by published cross-link constraints. Our study provides a first impression of the LPOR structural organization.
Spin-driven electrical power generation at room temperature
Authors: Katcko K. , Urbain E. , Taudul B. , Schleicher F. , Arabski J. , Beaurepaire E. , Vileno B. , Spor D. , Weber W. , Lacour D. , Boukari S. , Hehn M. , Alouani M. , Fransson J. , Bowen M.
Published: September 2019

On-going research is exploring novel energy concepts ranging from classical to quantum thermodynamics. Ferromagnets carry substantial built-in energy due to ordered electron spins. Here, we propose to generate electrical power at room temperature by utilizing this magnetic energy to harvest thermal fluctuations on paramagnetic centers using spintronics. Our spin engine rectifies current fluctuations across the paramagnetic centers’ spin states by utilizing so-called ‘spinterfaces’ with high spin polarization. Analytical and ab-initio theories suggest that experimental data at room temperature from a single MgO magnetic tunnel junction (MTJ) be linked to this spin engine. Device downscaling, other spintronic solutions to select a transport spin channel, and dual oxide/organic materials tracks to introduce paramagnetic centers into the tunnel barrier, widen opportunities for routine device reproduction. At present MgO MTJ densities in next-generation memories, this spin engine could lead to ‘always-on’ areal power densities that are highly competitive relative to other energy harvesting strategies.
The remarkable UV light invulnerability of thymine GNA dinucleotides
Authors: Coantic-Castex Stéphanie , Martinez Agathe , Harakat Dominique , Guillaume Dominique , Clivio Pascale
Published: September 2019

The thymine moieties of GNA dinucleotides exhibit resistance to UV light due to the absence of a stacked conformation suitable for photochemical reaction.
2-O-Benzyloxycarbonyl protected glycosyl donors: a revival of carbonate-mediated anchimeric assistance for diastereoselective glycosylation
Authors: Weber Julia , Svatunek Dennis , Krauter Simon , Tegl Gregor , Hametner Christian , Kosma Paul , Mikula Hannes
Published: September 2019

Benzyloxycarbonyl can be used as participating group for the diastereoselective glycosylation of base-labile products and the synthesis of glycosyl esters.
Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects
Authors: Izquierdo María A. , Shi Junqing , Oh Sangyoon , Park Soo Young , Milián-Medina Begoña , Gierschner Johannes , Roca-Sanjuán Daniel
Published: September 2019

Franck–Condon energy and energy gap at pyramidalized vinyl bonds predict the luminescence of stilbenoid molecules.
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation
Authors: Nanda Kaushik D. , Vidal Marta L. , Faber Rasmus , Coriani Sonia , Krylov Anna I.
Published: September 2019

We present a novel approach with robust convergence of the response equations for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework.
Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction
Authors: Alkan Fahri , Aikens Christine M.
Published: September 2019

As interparticle distance decreases between a nanoparticle dimer, the bonding dipolar plasmon decreases and the charge transfer plasmon grows.
BAR-based multi-dimensional nonequilibrium pulling for indirect construction of QM/MM free energy landscapes: from semi-empirical to ab initio
Authors: Sun Zhaoxi
Published: September 2019

The indirect method for the construction of quantum mechanics (QM)/molecular mechanics (MM) free energy landscapes provides a cheaper alternative for free energy simulations at the QM level.
Beyond molecular nitrogen: revelation of two ambient-pressure metastable single- and double-bonded nitrogen allotropes built from three-membered rings
Authors: Bondarchuk Sergey V.
Published: September 2019

The two predicted novel nitrogen allotropes CubN and DobN were built from three-membered cycles. These allotropes have been found to be dynamically and mechanically stable under ambient pressure.
Coordination of a bis-histidine-oligopeptide to Re(i) and Ga(iii) in aqueous solution
Authors: De Tommaso Gaetano , Malgieri Gaetano , De Rosa Lucia , Fattorusso Roberto , D'Abrosca Gianluca , Romanelli Alessandra , Iuliano Mauro , D'Andrea Luca Domenico , Isernia Carla
Published: September 2019

We have spectroscopically analyzed the chemistry in aqueous solution and the properties of the histidine-based chelator pHis2 complexed to the fac-[Re(H2O)3(CO)3]+ and Ga(iii) to unveil the molecular determinants of their coordination.
A promising clean way to textile colouration: cotton fabric covalently-bonded with carbon black, cobalt blue, cobalt green, and iron oxide red nanoparticles
Authors: Ding Xiaojun , Yu Ming , Wang Ziqiang , Zhang Bowu , Li Linfan , Li Jingye
Published: September 2019

Nanoparticles with different color were covalently-bonded onto cotton fabrics, which provides a promising clean coloration method resulting lower COD, TSS, chroma and hazardous ions concentration in the wastewater than the limits of the standards.
Environmentally friendly room temperature synthesis of hierarchical porous α-Ni(OH)2 nanosheets for supercapacitor and catalysis applications
Authors: Wang Shaomin , Wang Zhiwei , Wang Yahuan , Chen Jiafu , Chen Zhimin , Chen Yong , Fu Jianwei
Published: September 2019

Porous α-Ni(OH)2 nanosheets were facilely prepared via an aqueous co-precipitation reaction followed by a spontaneous ageing treatment at room temperature.
Bioinspired multistructured paper microfluidics for POCT
Authors: Gao Bingbing , Yang Yaqiong , Liao Junlong , He Bingfang , Liu Hong
Published: September 2019

Multistructured papers (MSPs) with ordered micropillars and colloidal crystal structures were used for fabricating pumpless liquid transport and fluorescence and chemiluminescence (CL) enhancement microfluidic chips for POCT.
Hypervalent iodane mediated reactions of N-acetyl enamines for the synthesis of oxazoles and imidazoles
Authors: Xu Kang , Yang Ruiqi , Yang Shuang , Jiang Cheng , Ding Zhenhua
Published: September 2019

A hypervalent iodane reagent used for the intramolecular cyclization of N-acetyl enamines and intermolecular cyclocondensation of enamines and nitriles was investigated.
Transition-metal free C(sp2)–C(sp2) bond formation: arylation of 4-aminocoumarins using arynes as an aryl source
Authors: Sharma Abhilash , Gogoi Pranjal
Published: September 2019

A mild, efficient and transition-metal free synthetic strategy has been developed for the α-arylation of 4-aminocoumarins using arynes as an aryl source. This synthetic strategy proceeds via C(sp2)–C(sp2) bond formation between 4-aminocoumarins and aryne precursors in a single step in the absence of a metal-catalyst.
Removal of Cd(II) from industrial wastewater using locally available Bentonite Clay
Authors: Al Sheikh Alanoud , Alsagabi Sultan , Almeataq Mohammed , Alajyan Turki , Goumri-Said Souraya
Published: September 2019

Water resources are increasingly polluted by toxic heavy metals such as Cadmium (Cd). Cd is particularly dangerous because it accumulates in living organisms leading to diseases affecting the kidneys, bones and lungs. As a result, researchers have been developing effective techniques to remove harmful heavy metals. Currently, purification techniques in Saudi Arabia and other parts of the world are inefficient and costly; thus, the development of a cheap, readily available, and natural material for the removal of Cd is of great interest. This work highlights the adsorptive potential of local Saudi bentonite clay extracted from Khulais region in western Saudi Arabia in the removal of toxic Cd(II) from aqueous solutions. We successfully synthesized bentonite clay beads that can be inserted in columns for filtering purposes. The effects of contact time, bentonite mass, PH, temperature, bentonite treatment (washing and calcinations), and the adsorptive potential of bentonite were evaluated. The results show excellent adsorptive capacity of bentonite.
Treatment and Reuse of Black Water by Novel Energy-saving Shaft/Anaerobic /Anoxic/ Aerobic (S/A/A/O) System: A Novel Energy-saving Shaft/Anaerobic /Anoxic/ Aerobic (S/A/A/O) System for black water
Authors: You Shaohong , Zhang Qingjun , Ma Lili , Xu Mingze , Lin Hua
Published: September 2019

In this study the novel integrated anaerobic/anoxic/aerobic (A/A/O) and shaft aeration process system which could enhance the nutrient removal efficiency of wastewater with a low carbon nitrogen ratio (C/N) was investigated. Several dissolved oxygen (DO) ratios (1.0-2.0, 2.0-3.0, 3.0-4.0 mg/L) were applied in order to obtain more knowledge on the biological nitrogen and phosphorus removal performances. The experiment was carried out on a lab-scale Shaft-Anaerobic-Anoxic-Aerobic (S/A/A/O) wastewater treatment system. The average removal efficiencies of the total organic carbon, total nitrogen and phosphorus were 84.0%, 82.0% and 93.7%, respectively. The result showed that the proposed system was promising for the treatment of wastewater with a low C/N ratio because that in this system nitrification and denitrification happened simultaneously. Besides, the system had an automatic return system and its floor area was small, which made it energy-saving.
Study on the Causes of the Decline of the Low Water Levels of Poyang Lake, China
Authors: Guan Jian-Zhao , Zhang Lei , Fang Chun-Ming , Feng Jun
Published: September 2019

The drastic decline in the water level of Poyang Lake during the dry season has close connection with the water environment and lake ecology. The drastic decline has attracted considerable attention, and has led to intense scientific discussions regarding its cause. However, the importance of the different causes of the low water level decline has not been clearly illustrated. To improve the understanding of the reasons for the decline of low water levels in the Poyang Lake Waterway, this paper investigated the contributions of river channel erosion and sand mining to the water level decline. The results show that sand mining mainly occurred on the beaches of the Waterway, and had a relatively small effect on the change in the shape of the main river channel. It was found that the contribution of sand mining to the decline in the low water level was no more than 30%, while the average contribution by natural erosion was about 85%. This indicates that natural channel erosion of the Waterway has been significant, and plays a dominant role in the declining water levels of the Waterway.
Research on patients-passive control strategy of the rehabilitation exoskeleton based on NN-SMC
Authors: Chen C , Zhang S M , Xu ZY , Shen JY
Published: September 2019

There are amounts of patients with locomotor dysfunction caused by stroke until now. Body weight supported treadmill training (BWSTT) has proved to be an efficient method of rehabilitation training for those people. The lower exoskeleton consists of two legs which is used to guide and assist motions of patients with the help of weight support devices and a treadmill. A prototype of the body weight support exoskeleton rehabilitation device (BWSERD) has been designed in this paper, which contains two pairs of direct drives at hip and knee joints. It has also four torque transducers and four encoders. In order to conduct the patients-passive rehabilitation training after stroke, a control strategy based on neuro network and sliding mode controller is developed. The effectiveness of the proposed method is confirmed by the simulation results.
Polaritätsanalyse in der homöopathischen Akutbehandlung
Authors: Schipflinger Guntmar
Published: September 2019

Die Polaritätsanalyse von H. Frei als Weiterentwicklung der Arbeitsweise Bönninghausens und dessen Therapeutischen Taschenbuchs erlaubt eine effiziente und sichere Akutverschreibung. Eine kurze Einleitung in die Arbeitsweise wird mit 3 Akutfällen aus der Praxis illustriert.
Detection of surface defects in film-coated metals and measurement of coating thickness
Authors: Yang Xiaoqing , Chen Junlong , Xie Yi , Su Piqiang , Luo Jiefang , Lei Xuexue , Xiao Hui , Yuan Jianping , Zhu Zhanxia
Published: September 2019

A novel sensor based on the interdigitated structure is presented to detect surface defects in film-coated metals and measure coating thickness. The detection and measurement are based on monitoring the shift of resonance frequency which is caused by the perturbation of electromagnetic field around the interdigitated structure. A 200-μm-wide defect was successfully detected in the experiment. In addition, the numerical simulations show that the designed sensor can detect a 50-μm-wide defect with a 220 MHz shift in the resonance frequency. The sensor is sensitive, inexpensive, portable, and can detect both defects and measure coating thickness.
Impedance spectroscopy of perovskite/contact interface: Beneficial chemical reactivity effect
Authors: Aranda Clara , Bisquert Juan , Guerrero Antonio
Published: September 2019

Understanding chemical reactivity of lead halide perovskite materials with contacts is crucial to improve the stability of these optoelectronic devices. The study of the physical and chemical interactions at the interfacial region is still one of the most challenging tasks in this field. We investigate a configuration based on the direct contact of gold (Au) with highly crystalline methylammonium lead bromide perovskite (MAPbBr3), in comparison with the presence of an organic interlayer. The metal contact clearly shows the double layer capacitance that can be monitored by Impedance Spectroscopy (IS). Measurements in the dark reveal the frequencies where a reduction in charge accumulation occurs, related to ionic reactivity with the external contacts. Under light, this chemical reaction is favored and the newly formed contact improves the performance of the solar cell. The IS results show that reactivity proceeds at timescales longer than 100 s, reducing the recombination kinetics under 1 sun illumination conditions, increasing the photovoltage and photocurrent that can be extracted. This work presents IS as a nondestructive in operando tool to monitor the kinetics of the ionic double layer formation and the reactivity of methylammonium bromide perovskite material with contacts decoupling as well this information from other resistive and capacitive contributions.
Non-destructive characterization of thin layer resonant tunneling diodes
Authors: Baba Răzvan , Jacobs Kristof J. P. , Harrison Brett A. , Stevens Ben J. , Mukai Toshikazu , Hogg Richard A.
Published: September 2019

We present an advanced nondestructive characterization scheme for high current density AlAs/InGaAs resonant tunneling diodes pseudomorphically grown on InP substrates. We show how low-temperature photoluminescence spectroscopy (LT-PL) and high-resolution X-ray diffractometry (HR-XRD) are complementary techniques to increase the confidence of the characterized structure. The lattice-matched InGaAs is characterized and found to be of high quality. We discuss the inclusion of an undoped “copy” well (C-well) in terms of enhancements to HR-XRD and LT-PL characterization and quantify the improved precision in determining the structure. As a consequence of this enhanced precision in the determination of physical structure, the AlAs barriers and quantum well (QW) system are found to contain nonideal material interfaces. Their roughness is characterized in terms of the full width to half-maximum of the split LT-PL emission peaks, revealing a ±1 atomic sheet variance to the QW width. We show how barrier asymmetry can be detected through fitting of both optical spectra and HR-XRD rocking curves.
A model of hardness and fracture toughness of solids
Authors: Mazhnik Efim , Oganov Artem R.
Published: September 2019

Hardness and fracture toughness are some of the most important mechanical properties. Here, we propose a simple model that uses only the elastic properties to calculate the hardness and fracture toughness. Its accuracy is checked by comparison with other available models and experimental data for metals, covalent and ionic crystals, and bulk metallic glasses. We found the model to perform well on all datasets for both hardness and fracture toughness, while for auxetic materials (i.e., those having a negative Poisson’s ratio), it turned out to be the only model that gives reasonable hardness. Predictions are made for several materials for which no experimental data exist.
Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α-Ag2Se
Authors: Shimamura Kohei , Fukushima Shogo , Koura Akihide , Shimojo Fuyuki , Misawa Masaaki , Kalia Rajiv K. , Nakano Aiichiro , Vashishta Priya , Matsubara Takashi , Tanaka Shigenori
Published: September 2019

First-principles molecular dynamics (FPMD) simulations are highly accurate, but due to their high calculation cost, the computational scale is often limited to hundreds of atoms and few picoseconds under specific temperature and pressure conditions. We present here the guidelines for creating artificial neural network empirical interatomic potential (ANN potential) trained with such a limited FPMD data, which can perform long time scale MD simulations at least under the same conditions. The FPMD data for training are prepared on the basis of the convergence of radial distribution function [g(r)]. While training the ANN using total energy and atomic forces of the FPMD data, the error of pressure is also monitored and minimized. To create further robust potential, we add a small amount of FPMD data to reproduce the interaction between two atoms that are close to each other. ANN potentials for α-Ag2Se were created as an application example, and it has been confirmed that not only g(r) and mean square displacements but also the specific heat requiring a long time scale simulation matched the FPMD and the experimental values. In addition, the MD simulation using the ANN potential achieved over 104 acceleration over the FPMD one. The guidelines proposed here mitigate the creation difficulty of the ANN potential, and a lot of FPMD data sleeping on the hard disk after the research may be put on the front stage again.
Reduction of capacitive coupling in inductively coupled plasmas by solenoid coils on dielectric window
Authors: Zheng Bocong , Shrestha Maheshwar , Wang Keliang , Schuelke Thomas , Shun’ko Evgeny , Belkin Veniamin , Fan Qi Hua
Published: September 2019

Solenoid coils with grounded ends positioned on the dielectric window were proposed and numerically studied to reduce the capacitive coupling in conventional inductively coupled plasma (ICP) sources. The capacitive coupling between the plasma and the coils was subsequently suppressed, leading to a significant reduction of the window erosion. To understand the plasma characteristics and the advantages of this configuration, the discharges by the solenoid coil were modeled and compared with a conventional planar coil ICP discharge. The solenoid coil could generate a plasma with higher density than the planar coil under the same absorbed power. The ratio of inductive to capacitive heating power of the solenoid coil was more than one magnitude higher than that of the planar ICP source. The voltage drop on the dielectric window under the solenoid coil was significantly reduced, which was attributed to a potential shielding effect of the grounded end of the radio frequency coil.
A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation
Authors: Wang Han , Odelius Michael , Prendergast David
Published: September 2019

UV pump-XUV/X-ray probe measurements have been successfully applied in the study of photo-induced chemical reactions. Although rich element-specific electronic structure information is accessible within XUV/X-ray (inner-shell) absorption spectra, it can be difficult to interpret the chemistry directly from the spectrum without supporting theoretical simulations. A multireference method to completely simulate UV pump-XUV/X-ray probe measurement has been developed and applied to study the methyl iodide photodissociation process. Multireference, fewest-switches surface hopping (FSSH) trajectories were used to explore the coupled electronic and ionic dynamics upon photoexcitation of methyl iodide. Interpretation of previous measurements is provided by associated multireference, restricted active space, inner-shell spectral simulations. This combination of multireference FSSH trajectories and XUV spectra provides an interpretation of transient features appearing in previous measurements within the first 100 fs after photoexcitation and validates the significant branching ratio in the final excited-state population. This methodology should prove useful for interpretation of the increasing number of inner-shell probe studies of molecular excited states or for directing new experiments toward interesting regions of the potential energy landscape.
Energetic hot electrons from exciton-to-hot electron upconversion in Mn-doped
semiconductor nanocrystals
Authors: Parobek David , Qiao Tian , Son Dong Hee
Published: September 2019

Generation of hot electrons and their utilization in photoinduced chemical processes have been the subjects of intense research in recent years mostly exploring hot electrons in plasmonic metal nanostructures created via decay of optically excited plasmon. Here, we present recent progress made in generation and utilization of a different type of hot electrons produced via biphotonic exciton-to-hot electron “upconversion” in Mn-doped semiconductor nanocrystals. Compared to the plasmonic hot electrons, those produced via biphotonic upconversion in Mn-doped semiconductor nanocrystals possess much higher energy, enabling more efficient long-range electron transfer across the high energy barrier. They can even be ejected above the vacuum level creating photoelectrons, which can possibly produce solvated electrons. Despite the biphotonic nature of the upconversion process, hot electrons can be generated with weak cw excitation equivalent to the concentrated solar radiation without requiring intense or high-energy photons. This perspective reviews recent work elucidating the mechanism of generating energetic hot electrons in Mn-doped semiconductor nanocrystals, detection of these hot electrons as photocurrent or photoelectron emission, and their utilization in chemical processes such as photocatalysis. New opportunities that the energetic hot electrons can open by creating solvated electrons, which can be viewed as the longer-lived and mobile version of hot electrons more useful for chemical processes, and the challenges in practical utilization of energetic hot electrons are also discussed.
Chiral molecules-ferromagnetic interfaces, an approach towards spin
controlled interactions
Authors: Naaman Ron , Waldeck David H. , Paltiel Yossi
Published: September 2019

Chiral symmetry is ubiquitous in Biology, Physics, and Chemistry. The biomolecules essential for life on Earth—such as deoxyribonucleic acid (DNA), sugars, and proteins—display homochirality that affects their function in biological processes. Ten years ago, it was discovered that electron transfer through chiral molecules depends on the direction of the electron spin, and more recently, it was shown that the charge displacement in chiral molecules creates transient spin polarization. Thus, the properties of ferromagnet/chiral molecule interfaces are affected by spin exchange interactions, via the overlap of the chiral molecule with the ferromagnet's spin wave function. This effect offers a mechanism for homochiral bias in Biology, which was previously unappreciated, and an approach to enantioselective chemistry and chiral separations, which is controlled by the electron spin.
Non-destructive imaging for quality assurance of magnetoresistive random-access memory junctions
Authors: Jackson E , Wu Y , Frost W , Kim J-Y , Samiepour M , Elphick K , Sun M , Kubota T , Takanashi K , Ichinose T , Mizukami S , Hirohata A
Published: September 2019

We have developed a new non-destructive sub-surface interfacial imaging technique. By controlling the penetration depth of the incident electrons, through control of the electron beam acceleration voltage in a scanning electron microscope, we can observe sub-surface interfaces. The voltages for imaging are selected based on Monte Carlo electron flight simulations, where the two voltages have  >5% difference between the number of backscattered electrons generated in the layers above and below the buried interface under investigation. Due to the non-destructive nature, this imaging method can be used alongside an applied electrical current and voltage, allowing concurrent observations of the interfacial structures and transport properties, e.g. effective and active junction area, to occur. Magnetic tunnel junctions used in magnetic random access memory have been imaged and the data has been fed back to improve their fabrication processes. Our imaging method is therefore highly useful as both a quality assurance and development tool for magnetic memory and nanoelectronic devices.
Students making sense of motion in a vertical roller coaster loop
Authors: Pendrill Ann-Marie , Eriksson Moa , Eriksson Urban , Svensson Kim , Ouattara Lassana
Published: September 2019

Describing the motion in a vertical roller coaster loop requires a good understanding of Newton’s laws, vectors and energy transformation. This paper describes how first-year students try to make sense of force and acceleration in this example of non-uniform circular motion, which was part of a written exam. In addition to an analysis of the exam solutions by about 60 students, a group interview was performed a couple of weeks later with four students, who had all passed the exam. The interview allowed the students to reflect on assumptions made and information missed.
ICRF coupling in ASDEX upgrade magnetically perturbed 3D plasmas
Authors: López G Suárez , Ochoukov R , Tierens W , Willensdorfer M , Zohm H , Aguiam D , Birkenmeier G , Bobkov V , Cavedon M , Dunne M , Faugel H , Fischer R , Fünfgelder H , Guimarãis L , McDermott R , Noterdaeme J-M , Seliunin E , Suttrop W
Published: September 2019

The RF properties of the four ion cyclotron range of frequencies (ICRF) antennas in the ASDEX Upgrade tokamak are characterized in H-mode magnetically perturbed 3D discharges. An n = 2 magnetic perturbation (MP) field is applied and rigidly rotated, which allows diagnosing the separatrix displacement and consequent coupling change. We find the antenna loading resistance to be coherently modified by the resulting non-axisymmetric plasma equilibria, thus becoming a function of the applied MP field poloidal mode spectra. We perform a detailed statistical analysis, which correlates the change in loading resistance to the fast wave R-cutoff layer movements. From it, a 1D scaling is derived that differs from previous studies evaluated in pure axisymmetric plasma conditions. This experimentally derived scaling is used to predict the average loading resistance change of the ITER ICRF antenna under applied MPs. ICRF coupling simulations using measured 1D density profiles are performed with the RAPLICASOL code, in order to investigate the predictive capabilities of numerical state of the art tools. We find that both 1D conventional scaling laws and 1D numerical simulations fail to capture the 3D physics, and can substantially overestimate the measured loading resistance change up to a factor of ∼3.
Some remarks about the time-dependent Schrödinger equation with damping
Authors: Wieser R , Yang C H
Published: September 2019

The missing derivation of the time-dependent Schrödinger equation following Schrödinger’s original description of the time-independent Schrödinger equation. Also, this description is extended to derive the Caldirola-Kanai, the Schuch-Schrödinger, and the Gisin-Schrödinger equation. In the second part, the Gisin-Schrödinger equation will be derived once more using the Ito formalism of stochastic differential equations. Furthermore, we discuss the extension to larger spin-system using the cluster mean-field theory.
High pressure thermal hydrogen compression employing Ti1.1CrMn metal hydride material
Authors: Corgnale Claudio , Sulic Martin
Published: September 2019

The use of Ti1.1CrMn metal hydride material in a thermal hydrogen compression system is investigated. The thermodynamic properties of the material, initially synthesized and annealed at 900 °C for 48 h (for quantities on the order of 10 kg), are assessed performing pressure–concentration–temperature equilibrium tests for hydrogen absorption and desorption at pressure up to about 900 bar. Results show flat plateaus and reduced hysteresis. The calculated absorption enthalpy and entropy are 20.55 ± 0.13 kJ

mol

H
2

−
1

and 102.16 ± 3.00 J

mol

H
2

−
1

K−1 respectively. The desorption enthalpy and entropy are 22.89 ± 0.45 kJ

mol

H
2

−
1

and 107.80 ± 10.45 J

mol

H
2

−
1

K−1, respectively. The metal hydride achieves a weight capacity of approximately 1.8% at room temperature and maintain an approximately constant weight capacity during the cycling testing. This makes the material a suitable candidate for high pressure hydrogen compressors, achieving pressures on the order of 450 bar at temperatures of approximately 140 °C. The same material composition is synthesized at laboratory scale quantities (on the order of 50 g), applying a modified annealing procedure (1200 °C for 240 h). This allows higher operating pressures to be achieved, but the modified annealing process also produces (at least) an additional phase, namely the C15 Laves phase, present in the material along with the C14 Laves phase. Consequently, two pressure plateaus are present at each operating temperature, reducing the effective material weight capacity available for the compression application. A two-stage hybrid compressor concept is also presented, with the thermal hydride compressor paired with a lower pressure electrochemical unit. In principle, the system can compress hydrogen with a compression ratio of 45 from 10 to 450 bar without any external thermal input and recovering the electrochemical unit waste heat to drive the thermal stage.
Upstream of gene expression: what is the role of microtubules in cold signalling?
Authors: Wang Lixin , Sadeghnezhad Ehsan , Nick Peter
Published: September 2019

We propose that microtubules act as susceptors that set cold sensitivity depending on the preceding history of cold signalling.
Global Leadership
Authors: Mendenhall Mark E. , Reiche Sebastian
Published: September 2019

Global leadership is the study of leadership in the global context. Reiche, et al. 2017 (cited under Theories and Models of Global Leadership) states that the global context forces leaders to influence a wider range of internal and external constituents compared to leaders who operate in a domestic context. Further, these constituents reside in multiple national cultures and jurisdictions, which increases the task and relationship complexity of leaders who work in the global context. In Adler, et al. 2000 (cited under Women Global Leaders), global leadership is characterized as being neither domestic (focused only on leadership theory and practice in a specific country) nor multidomestic (comparing leadership theory and practice between specific countries) in nature. Rather, global leadership focuses on the competencies, processes, behaviors, and roles leaders must effectively engage in when simultaneously leading diverse groups of people and managing stakeholder relationships globally across multiple cultures. The demands, challenges, ambiguity, and unpredictability associated with global versus domestic and multidomestic leadership are argued by scholars in the field to constitute global leadership as being a different type or category of leadership that requires not only higher levels of commonly accepted leadership skills, but also skills that are unique to the demand of leadership in the global context. In Reiche, et al. 2017 global leadership is said to constitute the ways that leaders in a global context influence their constituents who reside in different nations within a milieu that is high in both task and relationship complexity.
Formulas and Web Application for Designing a Biospecimen Pooling Study to Compare Group Means
Authors: Van Domelen Dane R. , Lyles Robert H.
Published: September 2019

Background:

When research focuses on biomarker assessment in settings where per-assay costs are high relative to per-subject costs, a biospecimen pooling study design can be extremely cost-effective. However, designing a study to maximize cost savings is complicated by the fact that pooled measurements are typically subject to processing error, inducing additional variability caused by combining biospecimens, and may also be affected by assay-related measurement error.

Methods:

We provide formulas and an interactive web application (hereafter called app) for designing a pooling study to compare group means. Power and sample size formulas are justified by Central Limit Theorem arguments that make no distributional assumptions on the biomarker. Errors can be assumed mean-0 additive or mean-1 multiplicative, the latter being well-suited for skewed biomarkers.

Results:

User inputs for the app include usual power parameters as well as per-assay and per-subject costs and information about the errors: which are present, whether they are additive or multiplicative, and their variances. The app generates plots revealing the optimal pool size, required number of assays, cost savings, and sensitivity to the hard-to-predict processing error variance.

Conclusions:

These tools should aid in the design and deployment of pooling studies powered to detect group mean differences while minimizing total study costs.
The one-minute preceptor model for nurse practitioners: A pilot study of a preceptor training program
Authors: Miura Miki , Daub Katharyn , Hensley Patricia
Published: September 2019

Preceptors play a vital role in nurse practitioners' (NPs) clinical education. Based on Bandura's self-efficacy theory, improvement of NPs' self-efficacy is likely to lead to positive changes in behavior. Thus, it can enhance their willingness to precept and increase readiness for a preceptor role. The aims of this pilot study were to develop an NP preceptor training program and to evaluate the program following implementation. The one-minute preceptor (OMP) model has been used among other health care disciplines and can promote effective and efficient communication. In the first phase of this pilot study, an NP preceptor training program to teach NPs about the OMP model was created. For the second phase of this project, a pilot test of the program was implemented and evaluated. Nine clinical NPs participated in the study. Surveys were administered at three different points to determine whether the participants' self-efficacy as a preceptor and willingness to become a preceptor improved after participation. Results demonstrated that NP preceptor training improved multiple aspects of participants' self-efficacy as NP preceptors and positively affected their decision to participate in preceptorship.
Influence of diabetes mellitus on energy metabolism in patients with alcoholic liver cirrhosis
Authors: Zhao Juan , Wang Zhong-Ying , Li Juan , Yu Hong-Wei , Meng Qing-Hua
Published: September 2019

Objective:

The objective was to explore the characteristics of energy metabolism in patients with alcoholic liver cirrhosis (ALC) and diabetes mellitus (DM).

Methods:

Thirty-four male patients with ALC and DM, 30 male patients with ALC without DM and 10 male healthy controls (HC) were enrolled in this study. Resting energy expenditure (REE), respiratory quotient (RQ) were measured by indirect calorimetry. Data were analyzed using the Student’s t-test, Mann–Whitney U-test and χ2 tests between two groups. Logistic regression analysis was used to analyze the risk factors for hypermetabolism.

Results:

Measured REE was significantly higher in patients with ALC and DM (1740 ± 338 kcal/d) than in patients with ALC (1400 ± 304 kcal/d, P < 0.01). Fasting blood glucose was an independent factor predicting hypermetabolism in all of the patients with ALC (P = 0.005). RQ was lower in patients with ALC and DM (0.80 ± 0.06) than in patients with ALC (0.83 ± 0.05, P = 0.027) and the HC (0.86 ± 0.03, P = 0.001). In the ALC and DM group, measured REE as percentage of predicted REE by Harris–Benedict formula was higher in patients with HbA1c ≥ 7.5% than in those with HbA1c < 7.5% (126.36 ± 15.19% vs. 109.48 ± 23.89%, P = 0.040).

Conclusion:

REE was increased and RQ was significantly decreased in patients with ALC and DM. These changes were associated with poor glucose control. HbA1c less than 7.5% may reduce the risk of hypermetabolism.
Multi-institutional Development and External Validation of a Nomogram to Predict Recurrence After Curative Resection of Pancreatic Neuroendocrine Tumors
Authors: Pulvirenti Alessandra , Javed Ammar A. , Landoni Luca , Jamieson Nigel B. , Chou Joanne F. , Miotto Marco , He Jin , Gonen Mithat , Pea Antonio , Tang Laura H. , Nessi Chiara , Cingarlini Sara , D’Angelica Michael I. , Gill Anthony J. , Kingham T. Peter , Scarpa Aldo , Weiss Matthew J. , Balachandran Vinod P. , Samra Jaswinder S. , Cameron John L. , Jarnagin William R. , Salvia Roberto , Wolfgang Christopher L. , Allen Peter J. , Bassiy Claudio
Published: September 2019

Objective:

To develop a nomogram estimating the probability of recurrence free at 5 years after resection for localized grade 1 (G1)/ grade 2 (G2) pancreatic neuroendocrine tumors (PanNETs).

Background:

Among patients undergoing resection of PanNETs, approximately 17% experience recurrence. It is not established which patients are at risk, with no consensus on optimal follow-up.

Method:

A multi-institutional database of patients with G1/G2 PanNETs treated at 2 institutions was used to develop a nomogram estimating the rate of freedom from recurrence at 5 years after curative resection. A second cohort of patients from 3 additional institutions was used to validate the nomogram. Prognostic factors were assessed by univariate analysis using Cox regression model. The nomogram was internally validated using bootstrap resampling method and on the external cohort. Performance was assessed by concordance index (c-index) and a calibration curve.

Results:

The nomogram was constructed using a cohort of 632 patients. Overall, 68% of PanNETs were G1, the median follow-up was 51 months, and we observed 74 recurrences. Variables included in the nomogram were the number of positive nodes, tumor diameter, Ki-67, and vascular/perineural invasion. The model bias-corrected c-index from the internal validation was 0.85, which was higher than European Neuroendocrine Tumors Society/ American Joint Committee on Cancer 8th staging scheme (c-index 0.76, P = <0.001). On the external cohort of 328 patients, the nomogram c-index was 0.84 (95% confidence interval 0.79–0.88).

Conclusion:

Our externally validated nomogram predicts the probability of recurrence-free survival at 5 years after PanNETs curative resection, with improved accuracy over current staging systems. Estimating individual recurrence risk will guide the development of personalized surveillance programs after surgery.
A new technique for tensile testing of engineering materials and composites at high strain rates
Authors: Zhou J. , Pellegrino A. , Heisserer U. , Duke P. W. , Curtis P. T. , Morton J. , Petrinic N. , Tagarielli V. L.
Published: September 2019

A new test technique and bespoke apparatus to conduct high strain rate measurements of the tensile response of materials are presented. The new test method is applicable to brittle solids and composites as well as high-performance fibres, yarns and tapes used in composite construction. In this study, the dynamic response of monolithic poly(methyl methacrylate) and unidirectional composites based on Dyneema® tape, Dyneema® SK75 yarn and Kevlar® 49 yarn are explored. The technique allows early force equilibrium and yields valid tensile stress–strain curves, which include part of the elastic material response. The new method also enables investigation of size effects in tape and yarn materials, allowing testing of specimens of arbitrary length.
The importance of migratory connectivity for global ocean policy
Authors: Dunn Daniel C. , Harrison Autumn-Lynn , Curtice Corrie , DeLand Sarah , Donnelly Ben , Fujioka Ei , Heywood Eleanor , Kot Connie Y. , Poulin Sarah , Whitten Meredith , Åkesson Susanne , Alberini Amalia , Appeltans Ward , Arcos José Manuel , Bailey Helen , Ballance Lisa T. , Block Barbara , Blondin Hannah , Boustany Andre M. , Brenner Jorge , Catry Paulo , Cejudo Daniel , Cleary Jesse , Corkeron Peter , Costa Daniel P. , Coyne Michael , Crespo Guillermo Ortuño , Davies Tammy E. , Dias Maria P. , Douvere Fanny , Ferretti Francesco , Formia Angela , Freestone David , Friedlaender Ari S. , Frisch-Nwakanma Heidrun , Froján Christopher Barrio , Gjerde Kristina M. , Glowka Lyle , Godley Brendan J. , Gonzalez-Solis Jacob , Granadeiro José Pedro , Gunn Vikki , Hashimoto Yuriko , Hawkes Lucy M. , Hays Graeme C. , Hazin Carolina , Jimenez Jorge , Johnson David E. , Luschi Paolo , Maxwell Sara M. , McClellan Catherine , Modest Michelle , Notarbartolo di Sciara Giuseppe , Palacio Alejandro Herrero , Palacios Daniel M. , Pauly Andrea , Rayner Matt , Rees Alan F. , Salazar Erick Ross , Secor David , Sequeira Ana M. M. , Spalding Mark , Spina Fernando , Van Parijs Sofie , Wallace Bryan , Varo-Cruz Nuria , Virtue Melanie , Weimerskirch Henri , Wilson Laurie , Woodward Bill , Halpin Patrick N.
Published: September 2019

The distributions of migratory species in the ocean span local, national and international jurisdictions. Across these ecologically interconnected regions, migratory marine species interact with anthropogenic stressors throughout their lives. Migratory connectivity, the geographical linking of individuals and populations throughout their migratory cycles, influences how spatial and temporal dynamics of stressors affect migratory animals and scale up to influence population abundance, distribution and species persistence. Population declines of many migratory marine species have led to calls for connectivity knowledge, especially insights from animal tracking studies, to be more systematically and synthetically incorporated into decision-making. Inclusion of migratory connectivity in the design of conservation and management measures is critical to ensure they are appropriate for the level of risk associated with various degrees of connectivity. Three mechanisms exist to incorporate migratory connectivity into international marine policy which guides conservation implementation: site-selection criteria, network design criteria and policy recommendations. Here, we review the concept of migratory connectivity and its use in international policy, and describe the Migratory Connectivity in the Ocean system, a migratory connectivity evidence-base for the ocean. We propose that without such collaboration focused on migratory connectivity, efforts to effectively conserve these critical species across jurisdictions will have limited effect.
Engineering of membrane complex sphingolipids improves osmotic tolerance of Saccharomyces cerevisiae
Authors: Zhu Guoxing , Yin Nannan , Luo Qiuling , Liu Jia , Chen Xiulai , Liu Liming , Wu Jianrong
Published: September 2019

In order to enhance the growth performance of S. cerevisiae under harsh environmental conditions, mutant XCG001, which tolerates up to 1.5M NaCl, was isolated via adaptive laboratory evolution (ALE). Comparisons made via transcriptome data of XCG001 and the wild-type strain identified ELO2 as being associated with osmotic tolerance. Overexpression of ELO2 increased the contents of inositol phosphorylceramide (IPC, t18:0/26:0), mannosylinositol phosphorylceramide (MIPC, t18:0/22:0(2OH)), MIPC (d18:0/22:0), MIPC (d20:0/24:0), mannosyldiinositol phosphorylceramide (M(IP)2C, d20:0/26:0), M(IP)2C (t18:0/26:0(2OH)) and M(IP)2C (d20:0/26:0(2OH)) by 88.3-, 166.9-, 63.3-, 23.9-, 27.9-, 113.8- and 208.1-fold at 1.0 M NaCl, respectively, compared those of strain XCG002. As a result, membrane integrity, cell growth and cell survival of the ELO2 overexpression strain (XCG010) increased by 24.4%, 29% and 22.1% at 1.0 M NaCl, respectively, compared those of strain XCG002. The findings provided a novel strategy for engineering complex sphingolipids to enhance osmotic tolerance.

IMPORTANCE

This study demonstrated a novel strategy for manipulation membrane complex sphingolipids to enhance S. cerevisiae tolerance to osmotic stress. Osmotic tolerance was related to sphingolipid acyl chain elongase, Elo2, via transcriptome analysis of the wild-type strain and an osmotic tolerant strain generated from ALE. Overexpression of ELO2 increased complex sphingolipid with longer acyl chain, thus improved membrane integrity and osmotic tolerance.