bluuebunny/crossref_metadata_2025 huggingface dataset:
Progressive Muscle Cell Delivery as a Solution for Volumetric Muscle Defect Repair
Authors: Kim Ji Hyun , Ko In Kap , Atala Anthony , Yoo James J.
Published: December 2016

Reconstructing functional volumetric tissuein vivofollowing implantation remains a critical challenge facing cell-based approaches. Several pre-vascularization approaches have been developed to increase cell viability following implantation. Structural and functional restoration was achieved in a preclinical rodent tissue defect; however, the approach used in this model fails to repair larger (>mm) defects as observed in a clinical setting. We propose an effective cell delivery system utilizing appropriate vascularization at the site of cell implantation that results in volumetric and functional tissue reconstruction. Our method of multiple cell injections in a progressive manner yielded improved cell survival and formed volumetric muscle tissues in an ectopic muscle site. In addition, this strategy supported the reconstruction of functional skeletal muscle tissue in a rodent volumetric muscle loss injury model. Results from our study suggest that our method may be used to repair volumetric tissue defects by overcoming diffusion limitations and facilitating adequate vascularization.
Digital de-waxing on FTIR images
Authors: de Lima Fabrício Augusto , Gobinet Cyril , Sockalingum Ganesh , Garcia Sérgio Britto , Manfait Michel , Untereiner Valérie , Piot Olivier , Bachmann Luciano
Published: December 2016

This paper presents a procedure that digitally neutralizes the contribution of paraffin to FTIR hyperspectral images.
Monodentate coordination of the normally chelating chiral diamine (R,R)-TMCDA
Authors: Ojeda-Amador Ana I. , Martínez-Martínez Antonio J. , Kennedy Alan. R. , Armstrong David R. , O'Hara Charles T.
Published: December 2016

Contrary to previous studies, this work shows that the chiral diamine (R,R)-TMCDA can bind to a metal in a monodentate manner.
A highly conductive electrolyte for molten oxide fuel cells
Authors: Belousov V. V. , Fedorov S. V.
Published: December 2016

A gas-tight and ductile solid/liquid δ-Bi2O3–0.2 wt% B2O3 electrolyte with the highest oxygen ionic conductivity is developed for molten oxide fuel cells (MOFCs).
A hybrid carbocyclic/N-heterocyclic carbene ligand
Authors: Jandl Christian , Pöthig Alexander
Published: December 2016

Two branches of carbene chemistry finally united: the first combination of a carbocyclic and an N-heterocyclic carbene in a single ligand platform.
Easy access to triazolinedione-endcapped peptides for chemical ligation
Authors: Wilke P. , Kunde T. , Chattopadhyay S. , ten Brummelhuis N. , Du Prez F. E. , Börner H. G.
Published: December 2016

A triazolinedione-precursor is directly built up from N-terminal peptide amines on resin, enabling a versatile route towards peptide–polymer conjugates.
Ni(ii)-catalyzed asymmetric addition of arylboronic acids to cyclic imines
Authors: Quan Mao , Tang Liang , Shen Jiaqi , Yang Guoqiang , Zhang Wanbin
Published: December 2016

A Ni(ii)-catalyzed asymmetric addition of arylboronic acids to cyclic imines has been realized using a tropos biphenyl phosphine-oxazoline ligand.
Nanomolar affinity protein trans-splicing monitored in real-time by fluorophore–quencher pairs
Authors: Braner M. , Wieneke R. , Tampé R.
Published: December 2016

We combined high-affinity protein trans-splicing with fluorophore/quencher pairs for online detection of covalent N-terminal ‘traceless’ protein labeling at nanomolar concentrations under physiological conditions in cellular environment.
Convenient route to tetraarylphosphonium polyelectrolytes via metal-catalysed P–C coupling polymerisation of aryl dihalides and diphenylphosphine
Authors: Wan Wang , Yang Xiaoyan , Smith Rhett C.
Published: December 2016

A P–C bond-forming reaction has been applied to the convenient preparation of tetraarylphosphonium polyelectrolytes (TPELs) from aryl dihalides and diphenylphosphine.
Diacenaphthylene-fused benzo[1,2-b:4,5-b′]dithiophenes: polycyclic heteroacenes containing full-carbon five-membered aromatic rings
Authors: Wu Hongzhuo , Fang Renren , Tao Jingwei , Wang Deliang , Qiao Xiaolan , Yang Xiaodi , Hartl František , Li Hongxiang
Published: December 2016

Diacenaphthylene-fused benzo[1,2-b:4,5-b′]dithiophenes are synthesized in an efficient way. Their physicochemical and charge transport properties are investigated.
Conformational and electronic effects on the formation of anti cyclobutane pyrimidine dimers in G-quadruplex structures
Authors: Lee Wook , Matsika Spiridoula
Published: December 2016

The detailed procedures for the formation of anti CPD isomers in form-3 and basket G-quadruplex structures are examined using MD simulations and ab initio QM/MM calculations.
Principal molecular axis and transition dipole moment orientations in liquid crystal systems: an assessment based on studies of guest anthraquinone dyes in a nematic host
Authors: Sims Mark T. , Abbott Laurence C. , Cowling Stephen J. , Goodby John W. , Moore John N.
Published: December 2016

Analyses of MD simulations assess different definitions of the axes along which molecules align in a nematic host, and the effects of molecular flexibility on transition dipole moment orientations.
Rational design of model Pd(ii)-catalysts for C–H activation involving ligands with charge-shift bonding characteristics
Authors: Ma Dongxia , Zhang Congjie , Chen Zhe-Ning , Xu Xin
Published: December 2016

A palladium(ii) complex with a bis-2-borabicyclo[1.1.0]but-1(3)-ene ligand having charge-shift bonding characteristics contributes to better performance for C–H bond activation.
A structure–property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis
Authors: Wang Li , Ye Jin-Ting , Chen He , Chen Zhen-Zhen , Qiu Yong-Qing , Xie Hai-Ming
Published: December 2016

The relative magnitude of γxxxx and γzzzz was exactly consistent with that of the width and height of fullerenes.
Double electron–electron resonance with multiple non-selective chirp refocusing
Authors: Doll Andrin , Jeschke Gunnar
Published: December 2016

The high fidelity of non-selective chirp refocusing pulses allows for dynamical decoupling using a CP refocusing train ofN= 4 pulses at very low artifact levels.
Correlating excited state and charge carrier dynamics with photovoltaic parameters of perylene dye sensitized solar cells: influences of an alkylated carbazole ancillary electron-donor
Authors: Li Yang , Wang Junting , Yuan Yi , Zhang Min , Dong Xiandui , Wang Peng
Published: December 2016

Two perylene dyes characteristic of electron-donors phenanthrocarbazole (PC) and carbazyl functionalized PC are selected to study the complicated dynamics of excited states and charge carriers, which underlie the photovoltaic parameters of dye-sensitized solar cells (DSCs).
Multidentate 2-pyridyl-phosphine ligands – towards ligand tuning and chirality
Authors: Hanf S. , García-Rodríguez R. , Feldmann S. , Bond A. D. , Hey-Hawkins E. , Wright D. S.
Published: December 2016

The incorporation of a variety of alcohols into (amino)pyridyl-phosphine frameworks provides access to a library of multidentate (alkoxy)pyridyl-phosphines. Their coordination chemistry with CuI is explored.
Single crystalline pyrochlore nanoparticles with metallic conduction as efficient bi-functional oxygen electrocatalysts for Zn–air batteries
Authors: Park Joohyuk , Risch Marcel , Nam Gyutae , Park Minjoon , Shin Tae Joo , Park Suhyeon , Kim Min Gyu , Shao-Horn Yang , Cho Jaephil
Published: December 2016

We have shown that highly efficient metallic pyrochlore oxide nanoparticles (Pb2Ru2O6.5) exhibit outstanding activity as bi-functional electrocatalysts in aqueous Zn–air batteries for ORR and OER.
Production of renewable 1,3-pentadiene from xylitol via formic acid-mediated deoxydehydration and palladium-catalyzed deoxygenation reactions
Authors: Sun Ruiyan , Zheng Mingyuan , Li Xinsheng , Pang Jifeng , Wang Aiqin , Wang Xiaodong , Zhang Tao
Published: December 2016

A two-step synthetic approach for the production of renewable 1,3-pentadiene was reported: xylitol deoxydehydration (DODH) by formic acid to 2,4-pentadien-1-ol, 1-formate (2E), followed by deoxygenation to 1,3-pentadiene over Pd/C.
An electrohydrodynamic technique for rapid mixing in stationary droplets on digital microfluidic platforms
Authors: Samiei Ehsan , de Leon Derby Maria Diaz , den Berg Andre Van , Hoorfar Mina
Published: December 2016

This paper present an AC voltage actuated electrohydrodynamic technique for rapid mixing in stationary droplets on digital microfluidic platforms.
Ligand-responsive upregulation of 3′ CITE-mediated translation in a wheat germ cell-free expression system
Authors: Ogawa Atsushi , Murashige Yuta , Tabuchi Junichiro , Omatsu Taiki
Published: December 2016

We rationally designed a novel regulation-type of artificial riboswitch that upregulates the 3′ CITE-mediated translation in response to a specific ligand without major hybridization switches in a plant expression system.
Morphology control and tunable color of LuVO4:Ln3+ (Ln = Tm, Er, Sm, Eu) nano/micro-structures
Authors: Wang Yuexin , Song Yanhua , Li Yi , Cui Tingting , Zhou Xiuqing , Sheng Ye , Zheng Keyan , You Hongpeng , Zou Haifeng
Published: December 2016

Different morphologies of LuVO4 have been synthesized using tartaric acid, and phosphors with colorful emissions were obtained by Ln3+ doping.
Tuning the coordination properties of multi-histidine peptides by using a tripodal scaffold: solution chemical study and catechol oxidase mimicking
Authors: Dancs Ágnes , May Nóra V. , Selmeczi Katalin , Darula Zsuzsanna , Szorcsik Attila , Matyuska Ferenc , Páli Tibor , Gajda Tamás
Published: December 2016

Histidine-rich tripodal peptides form unique oligonuclear complexes with copper(ii), which exhibit efficient catecholase-like activity.
An efficient approach to trans-4-hydroxy-5-substituted 2-pyrrolidinones through a stereoselective tandem Barbier process: divergent syntheses of (3R,4S)-statines, (+)-preussin and (−)-hapalosin
Authors: Si Chang-Mei , Shao Lu-Ping , Mao Zhuo-Ya , Zhou Wen , Wei Bang-Guo
Published: December 2016

Natural products of (+)-preussin and (−)-hapalosin have been asymmetrically synthesized through the stereoselective tandem Barbier process.
Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles
Authors: Muuronen Mikko , Parker Shane M. , Berardo Enrico , Le Alexander , Zwijnenburg Martijn A. , Furche Filipp
Published: December 2016

Nonadiabatic molecular dynamics simulations suggest an excited state electron proton transfer mechanism and explain the observation of mobile hydroxyl radicals.
Enrichment and single-cell analysis of circulating tumor cells
Authors: Song Yanling , Tian Tian , Shi Yuanzhi , Liu Wenli , Zou Yuan , Khajvand Tahereh , Wang Sili , Zhu Zhi , Yang Chaoyong
Published: December 2016

This review aims to provide in-depth insights into CTC analysis, including various techniques for isolation of CTCs and single-cell analysis of CTCs, as well as current developmental trends and promising research directions.
The ligands of translocator protein inhibit human Th1 responses and the rejection of murine skin allografts
Authors: Zhang Yannan , Yu Sifei , Li Xiaomin , Yang Binyan , Wu Changyou
Published: December 2016

The translocator protein (TSPO) ligands affected inflammatory and immune responses. However, the exact effects of TSPO ligands on Th1 responses in vitro and in vivo are still unclear. In the present study, we found that TSPO ligands, FGIN1-27 and Ro5-4864, suppressed the cytokine production in a dose-dependent manner by purified human CD4+ T-cells from peripheral blood mononuclear cells (PBMCs) after stimulation. TSPO ligands inhibited the production of interferon γ (IFN-γ) by memory CD4+ T-cells and the differentiation of naïve CD4+ T-cells into Th1 cells via suppressing the activity of the corresponding transcription factors as indicated by reduced expression of T-bet and down-regulation of STAT1, STAT4 and STAT5 phosphorylation. TSPO ligands suppressed cell proliferation and activation of CD4+ T-cells by the inhibition of TCR signal transduction including membrane proteins: Zap, Lck, Src; cytoplasm proteins: Plcγ1, Slp-76, ERK, JNK and the nucleoproteins: c-Jun and c-Fos. In addition, FGIN1-27 inhibited mixed lymphocyte reactions by human or murine cells. After the transplantation of allogeneic murine skin, injection of FGIN1-27 into mice prevented graft rejection by inhibition of cell infiltration and IFN-γ production. Taken together, our data suggest that TSPO ligands inhibit Th1 cell responses and might be novel therapeutic medicine for the treatment of autoimmune diseases and prevention of transplant rejection.
Hα Doppler shifts in a tornado in the solar corona
Authors: Schmieder B. , Mein P. , Mein N. , Levens P. J. , Labrosse N. , Ofman L.
Published: December 2016

Context. High resolution movies in 193 Å from the Atmospheric Imaging Assembly (AIA) on the Solar Dynamic Observatory (SDO) show apparent rotation in the leg of a prominence observed during a coordinated campaign. Such structures are commonly referred to as tornadoes. Time-distance intensity diagrams of the AIA data show the existence of oscillations suggesting that the structure is rotating.

Aims. The aim of this paper is to understand if the cool plasma at chromospheric temperatures inside the tornado is rotating around its central axis.

Methods. The tornado was also observed in Hα with a cadence of 30 s by the MSDP spectrograph, operating at the Solar Tower in Meudon. The MSDP provides sequences of simultaneous spectra in a 2D field of view from which a cube of Doppler velocity maps is retrieved.

Results. The Hα Doppler maps show a pattern with alternatively blueshifted and redshifted areas of 5 to 10′′ wide. Over time the blueshifted areas become redshifted and vice versa, with a quasi-periodicity of 40 to 60 min. Weaker amplitude oscillations with periods of 4 to 6 min are superimposed onto these large period oscillations.

Conclusions. The Doppler pattern observed in Hα cannot be interpreted as rotation of the cool plasma inside the tornado. The Hα velocity observations give strong constraints on the possible interpretations of the AIA tornado.
BMC-Kongress: Zwei Tage volles Programm
Authors: Kucera Martin
Published: December 2016

Innovativen Ideen der Versorgungspraxis eine Bühne geben und Politik, Wissenschaft und Praxis miteinander vernetzen: Das hat sich der jährliche Kongress des Bundesverbands Managed Care auf die Fahnen geschrieben. Unter dem Titel „Versorgung gestalten“ liegt der Fokus dieses Mal auf Best-Practice-Modellen aus dem Ausland.
Bodenbeläge: Schluss mit Schlingern
Authors: vom Lehn Birgitta
Published: December 2016

Schick soll er aussehen, aber auch robust sein und pflegeleicht. Bei fast keinem anderen Ausstattungsthema ist so viel Kompromissbereitschaft gefragt wie beim Boden. kma spricht mit Experten über die wichtigsten Auswahlkriterien.
Brandschutz: Technisch aufgemotzte Fluchtwege
Authors: Thalmayr Maria
Published: December 2016

WLAN-Router und -Verteiler, Fernseher, digitale Anzeigentafeln und andere Einrichtungen, die nicht der unmittelbaren Versorgung sogenannter notwendiger Flure und Treppenräume dienen, haben dort nichts zu suchen. Sie sind unnötige Brandlast und mögliche Zündquelle.
Mitarbeiterbindung: Informieren, einbeziehen, anerkennen: der beste Vorsatz für 2017
Authors: Napp Barbara
Published: December 2016

Führungskräfte sind zufriedener als „normale“ Angestellte in ihrem Unternehmen. Das las ich neulich in einer großen überregionalen Tageszeitung. Darin wurde kurz über eine Studie in Deutschland, Niederlanden, Dänemark, Großbritannien, Frankreich und Spanien berichtet. In Deutschland sei knapp die Hälfte der nicht-leitenden Angestellten stolz darauf, für ihr Unternehmen zu arbeiten. Bei den leitenden Angestellten wären es immerhin knapp 60 Prozent. Als Gründe gaben die Befragten hauptsächlich die mangelnde Kommunikation an. Zudem hätten nur 13 Prozent der nicht-leitenden Angestellten überhaupt ein persönliches Entwicklungsgespräch. Die mangelnde Förderung und ungezielte Weiterbildung waren die meist genannten Gründe für die Unzufriedenheit.
Mechanisms for light induced degradation in MAPbI3 perovskite thin films and solar cells
Authors: Abdelmageed Ghada , Jewell Leila , Hellier Kaitlin , Seymour Lydia , Luo Binbin , Bridges Frank , Zhang Jin Z. , Carter Sue
Published: December 2016

Organometal halide perovskites are highly promising materials for photovoltaic applications, yet their rapid degradation remains a significant challenge. Here, the light-induced structural degradation mechanism of methylammonium lead iodide (MAPbI3) perovskite films and devices is studied in low humidity environment using X-Ray Diffraction, Ultraviolet-Visible (UV-Vis) absorption spectroscopy, Extended X-ray Absorption Fine Structure spectroscopy, Fourier Transform Infrared spectroscopy, and device measurements. Under dry conditions, the perovskite film degrades only in the presence of both light and oxygen, which together induce the formation of halide anions through donation of electrons to the surrounding oxygen. The halide anions generate free radicals that deprotonate the methylammonium cation and form the highly volatile CH3NH2 molecules that escape and leave pure PbI2 behind. The device findings show that changes in the local structure at the TiO2 mesoporous layer occur with light, even in the absence of oxygen, and yet such changes can be prevented by the application of UV blocking layer on the cells. Our results indicate that the stability of mp-TiO2-MAPbI3 photovoltaics can be dramatically improved with effective encapsulation that protects the device from UV light, oxygen, and moisture.
Chemical potential of a test hard sphere of variable size in a hard-sphere fluid
Authors: Heyes David M. , Santos Andrés
Published: December 2016

The Labík and Smith Monte Carlo simulation technique to implement the Widom particle insertion method is applied using Molecular Dynamics (MD) instead to calculate numerically the insertion probability, P0(η,σ0), of tracer hard-sphere (HS) particles of different diameters, σ0, in a host HS fluid of diameter σ and packing fraction, η, up to 0.5. It is shown analytically that the only polynomial representation of −ln⁡P0(η,σ0) consistent with the limits σ0→0 and σ0→∞ has necessarily a cubic form, c0(η)+c1(η)σ0/σ+c2(η)(σ0/σ)2+c3(η)(σ0/σ)3. Our MD data for −ln⁡P0(η,σ0) are fitted to such a cubic polynomial and the functions c0(η) and c1(η) are found to be statistically indistinguishable from their exact solution forms. Similarly, c2(η) and c3(η) agree very well with the Boublík–Mansoori–Carnahan–Starling–Leland and Boublík–Carnahan–Starling–Kolafa formulas. The cubic polynomial is extrapolated (high density) or interpolated (low density) to obtain the chemical potential of the host fluid, or σ0→σ, as βμex=c0+c1+c2+c3. Excellent agreement between the Carnahan–Starling and Carnahan–Starling–Kolafa theories with our MD data is evident.
Steady state equivalence among autocatalytic peroxidase-oxidase reactions
Authors: Méndez-González José , Femat Ricardo
Published: December 2016

Peroxidase-oxidase is an enzymatic reaction that can exhibit dynamical scenarios such as bistability, sustained oscillations, and Shilnikov chaos. In this work, we apply the chemical reaction network theory approach to find kinetic constants such that the associated mass action kinetics ordinary differential equations induced by three four dimensional structurally different enzymatic reaction systems can support the same steady states for several chemical species despite differences in their chemical nature.
Terahertz master-oscillator power-amplifier quantum cascade lasers
Authors: Zhu Huan , Wang Fangfang , Yan Quan , Yu Chenren , Chen Jianxin , Xu Gangyi , He Li , Li Lianhe , Chen Li , Giles Davies A. , Linfield Edmund H. , Hao Jiaming , Vigneron Pierre-Baptiste , Colombelli Raffaele
Published: December 2016

We report on the realization of a monolithically integrated master-oscillator power-amplifier architecture in a terahertz quantum cascade laser (THz-QCL) with a metal-metal waveguide. The master-oscillator section is a first-order distributed feedback (DFB) laser. Instead of using a thick anti-reflection coating, we exploit a diffraction grating together with an absorbing boundary in the power-amplifier section to efficiently extract the laser radiation and suppress the self-lasing in it. The devices demonstrate a stable generation and power amplification of single-mode emission. The amplification factor is about 5, and the output power is approximately twice that of the standard second-order DFB lasers fabricated from the same material. Emission beam pattern with a divergence angle of ∼18 × 40° is achieved. Our work provides an avenue for the realization of single-mode THz-QCLs with high output power and good beam quality.
The spatiotemporal master equation: Approximation of reaction-diffusion dynamics via Markov state modeling
Authors: Winkelmann Stefanie , Schütte Christof
Published: December 2016

Accurate modeling and numerical simulation of reaction kinetics is a topic of steady interest. We consider the spatiotemporal chemical master equation (ST-CME) as a model for stochastic reaction-diffusion systems that exhibit properties of metastability. The space of motion is decomposed into metastable compartments, and diffusive motion is approximated by jumps between these compartments. Treating these jumps as first-order reactions, simulation of the resulting stochastic system is possible by the Gillespie method. We present the theory of Markov state models as a theoretical foundation of this intuitive approach. By means of Markov state modeling, both the number and shape of compartments and the transition rates between them can be determined. We consider the ST-CME for two reaction-diffusion systems and compare it to more detailed models. Moreover, a rigorous formal justification of the ST-CME by Galerkin projection methods is presented.
Single-chain-in-mean-field simulations of weak polyelectrolyte brushes
Authors: Léonforte F. , Welling U. , Müller M.
Published: December 2016

Structural properties of brushes which are composed of weak acidic and basic polyelectrolytes are studied in the framework of a particle-based approach that implicitly accounts for the solvent quality. Using a semi-grandcanonical partition function in the framework of the Single-Chain-in-Mean-Field (SCMF) algorithm, the weak polyelectrolyte is conceived as a supramolecular mixture of polymers in different dissociation states, which are explicitly treated in the partition function and sampled by the SCMF procedure. One obtains a local expression for the equilibrium acid-base reaction responsible for the regulation of the charged groups that is also incorporated to the SCMF sampling. Coupled to a simultaneous treatment of the electrostatics, the approach is shown to capture the main features of weak polyelectrolyte brushes as a function of the bulk pH in the solution, the salt concentration, and the grafting density. Results are compared to experimental and theoretical works from the literature using coarse-grained representations of poly(acrylic acid) (PAA) and poly(2-vinyl pyridine) (P2VP) polymer-based brushes. As the Born self-energy of ions can be straightforwardly included in the numerical approach, we also study its effect on the local charge regulation mechanism of the brush. We find that its effect becomes significant when the brush is dense and exposed to high salt concentrations. The numerical methodology is then applied (1) to the study of the kinetics of collapse/swelling of a P2VP brush and (2) to the ability of an applied voltage to induce collapse/swelling of a PAA brush in a pH range close to the pKa value of the polymer.
Semi-empirical estimation of ion-specific cross sections in electron ionization of molecules
Authors: Irikura Karl K.
Published: December 2016

Partial ionization cross sections are the absolute yields of specific ions from an electron-molecule collision. They are necessary for modeling plasmas and determining the sensitivity of mass spectrometers, among other applications. They can be predicted semi-empirically when experimental data are available for channel-specific oscillator strengths. However, such data are seldom available because they are obtained using specialized apparatus. Here, an alternative semi-empirical method is proposed that exploits experimental data obtained using ordinary mass spectrometers, as corrected for mass discrimination. Data are presented for an incident electron energy of 70 eV.
Electron transfer at thermally heterogeneous molecule-metal interfaces
Authors: Craven Galen T. , Nitzan Abraham
Published: December 2016

The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through the implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions for the rate constant and the electronic contribution to a heat transfer mechanism which is induced by the temperature gradient between a molecule and metal are constructed. The system of coupled dynamical equations describing the electronic and thermal currents are derived and examined over diverse ranges of reaction geometries and temperature gradients. It is shown that electron transfer across the molecule-metal interface is associated with heat transfer and that the electron exchange between metal and molecule makes a distinct contribution to the interfacial heat conduction even when the net electronic current vanishes.
Formation of a collisionless shock wave in a multi-component plasma
Authors: Borisov N. , Fraenz M.
Published: December 2016

We discuss the theory of the formation of a quasi-transverse collisionless shock wave in a multi-component plasma. We show that in a plasma with a significant admixture of cold heavy ions, a specific MHD mode can be excited. This mode plays the same role for the collisionless shock formation as a quasi-transverse fast magnetosonic wave in a plasma with one sort of ions. As a result of this mode excitation, the solar wind velocity threshold for the formation of a collisionless shock becomes significantly less than in the case of a plasma with only light ions. We derive a nonlinear differential equation which describes a shock wave when perturbations become strong enough. Based on our theoretical results, we argue that upstream of the magnetic pile-up region of Mars or Venus, an additional shock wave may be formed.
Gain spectroscopy of a type-II VECSEL chip
Authors: Lammers C. , Stein M. , Berger C. , Möller C. , Fuchs C. , Ruiz Perez A. , Rahimi-Iman A. , Hader J. , Moloney J. V. , Stolz W. , Koch S. W. , Koch M.
Published: December 2016

Using optical pump–white light probe spectroscopy, the gain dynamics is investigated for a vertical-external-cavity surface-emitting laser chip, which is based on a type-II heterostructure. The active region of the chip consists of a GaAs/(GaIn)As/Ga(AsSb)/(GaIn)As/GaAs multiple quantum well. For this structure, a fully microscopic theory predicts a modal room temperature gain at a wavelength of 1170 nm, which is confirmed by the experimental spectra. The results show a gain buildup on the type-II chip that is delayed relative to that of a type-I chip. This slower gain dynamics is attributed to a diminished cooling rate arising from the reduced electron–hole scattering.
Performance degradation of superlattice MOSFETs due to scattering in the contacts
Authors: Long Pengyu , Huang Jun Z. , Jiang Zhengping , Klimeck Gerhard , Rodwell Mark J. W. , Povolotskyi Michael
Published: December 2016

Ideal, completely coherent quantum transport calculations had predicted that superlattice MOSFETs (SL-MOSFET) may offer steep subthreshold swing performance below 60 mV/dec to around 39 mV/dec. However, the high carrier density in the superlattice source suggests that scattering may significantly degrade the ideal device performance. Such effects of electron scattering and decoherence in the contacts of SL-MOSFETs are examined through a multi-scale quantum transport model developed in NEMO5. This model couples the NEGF-based quantum ballistic transport in the channel to a quantum mechanical density of states dominated reservoir, which is thermalized through strong scattering with local quasi-Fermi levels determined by drift-diffusion transport. The simulations show that scattering increases the electron transmission in the nominally forbidden minigap, therefore, degrading the subthreshold swing (S.S.) and the ON/OFF DC current ratio. This degradation varies with both the scattering rate and the length of the scattering dominated regions. Different SL-MOSFET designs are explored to mitigate the effects of such deleterious scattering. Specifically, shortening the spacer region between the superlattice and the channel from 3.5 nm to 0 nm improves the simulated S.S. from 51 mV/dec. to 40 mV/dec.
Structural properties of Co2TiSi films on GaAs(001)
Authors: Jenichen B. , Herfort J. , Hanke M. , Jahn U. , Kong X. , Dau M. T. , Trampert A. , Kirmse H. , Erwin S. C.
Published: December 2016

Co2TiSi films were grown by molecular beam epitaxy on GaAs(001) and analyzed using reflection high-energy electron diffraction, and electron microscopy. In addition, X-ray diffraction was combined with lattice parameter calculations by density functional theory comparing the L21 and B2 structures and considering the influence of non-stoichiometry. Columnar growth is found and attributed to inhomogeneous epitaxial strain from non-random alloying. In films with thicknesses up to 13 nm, these columns may be the origin of perpendicular magnetization with the easy axis perpendicular to the sample surface. We found L21 and B2 ordered regions, however the [Co]/[Ti]-ratio is changing in dependence of the position in the film. The resulting columnar structure is leading to anisotropic B2-ordering with the best order parallel to the axes of the columns.
Negative capacitance in optically sensitive metal-insulator-semiconductor-metal structures
Authors: Mikhelashvili V. , Padmanabhan R. , Meyler B. , Yofis S. , Eisenstein G.
Published: December 2016

We report a strong negative capacitance effect in back to back combination of a metal-insulator-semiconductor (MIS) structure and a metal-semiconductor junction, which is fabricated on an n type Silicon-on-Insulator substrate. The MIS capacitor comprises a SiO2-HfO2 insulator stack with embedded Pt nanoparticles. The capacitor undergoes a voltage stress process and thereby turns into a varactor and a photodetector. The negative capacitance is observed only under illumination in structures that employ a Schottky back contact. A symmetric double or an asymmetric single negative capacitance peak is observed depending on the nature of illumination. The phenomenon is attributed to the modulation of the semiconductor conductance due to photo generated carriers and their incorporation in trapping/de-trapping processes on interfacial and post filamentation induced defects in the insulator stack. The frequency range of the observed effect is limited to 100 kHz. Large ratios of light to dark and maximum to minimum of negative capacitances as well as of the obtained sensitivity to the applied voltage are, respectively, 105, more than 100, and 10-15. These were measured at 10 kHz under illumination at 365 nm with a power of 2.5 × 10−6 W.
Quantum effects in graphene monolayers: Path-integral simulations
Authors: Herrero Carlos P. , Ramírez Rafael
Published: December 2016

Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from 12 to 2000 K, by using the LCBOPII effective potential. To assess the magnitude of quantum effects in structural and thermodynamic properties of graphene, classical molecular dynamics simulations have been also performed. Particular emphasis has been laid on the atomic vibrations along the out-of-plane direction. Even though quantum effects are present in these vibrational modes, we show that at any finite temperature classical-like motion dominates over quantum delocalization, provided that the system size is large enough. Vibrational modes display an appreciable anharmonicity, as derived from a comparison between kinetic and potential energies of the carbon atoms. Nuclear quantum effects are found to be appreciable in the interatomic distance and layer area at finite temperatures. The thermal expansion coefficient resulting from PIMD simulations vanishes in the zero-temperature limit, in agreement with the third law of thermodynamics.
Disentangling energetic and charge-carrier dynamic influences on the open-circuit voltage in bulk-heterojunction solar-cells
Authors: Chelouche A. , Magnifouet G. , Al Ahmad A. , Leclerc N. , Heiser T. , Lévêque P.
Published: December 2016

A combination of transient and static techniques has been applied to bulk-heterojunction solar-cells to gain insight into the influence of charge-carrier dynamics and of energy level shifts in the vicinity of the cathode on the open-circuit voltage. Devices with a different thermal-annealing history but with similar active layer-morphology were compared. P3HT:PC60BM bulk heterojunction solar-cells with a standard ITO/PEDOT:PSS/active-layer/Al were investigated. We show that the open-circuit voltage increase that occurs when a sample is annealed before or after cathode deposition is due roughly one third to a shift between the energetics of the photoactive blend adjacent to the cathode and that in the bulk of the photoactive layer and roughly two thirds to a significant increase in the charge-carrier lifetime for this type of solar-cell.
Tunable whispering gallery modes lasing in dye-doped cholesteric liquid crystal microdroplets
Authors: Wang Yan , Li Hanyang , Zhao Liyuan , Liu Yongjun , Liu Shuangqiang , Yang Jun
Published: December 2016

This paper reports the observation of optically pumped whispering gallery mode (WGM) lasing emission from dye-doped emulsion microdroplets of cholesteric liquid crystals (CLCs) suspended in an immiscible aqueous environment. The higher index contrast between the immersion liquid and CLC microdroplet contributes to the generation of WGM resonance so that lasing emission can be realized in the CLC microdroplet via total internal reflection. The WGM lasing nature is verified by numerical simulations as well as experiment of size-dependent lasing action. The lasing wavelength depends on the refractive index of the CLC microdroplet and can be tuned by varying the temperature. A tuning range of 9.1 nm within 6 °C temperature interval is realized in a 20-μm-diameter microdroplet. Such a temperature tunable microlaser is promising for applications of flexible photothermic devices.
Decreasing luminescence lifetime of evaporating phosphorescent droplets
Authors: van der Voort D. D. , Dam N. J. , Sweep A. M. , Kunnen R. P. J. , van Heijst G. J. F. , Clercx H. J. H. , van de Water W.
Published: December 2016

Laser-induced phosphorescence has been used extensively to study spray dynamics. It is important to understand the influence of droplet evaporation in the interpretation of such measurements, as it increases luminescence quenching. By suspending a single evaporating n-heptane droplet in an acoustic levitator, the properties of lanthanide-complex europium-thenoyltrifluoroacetone-trioctylphosphine oxide (Eu-TTA-TOPO) phosphorescence are determined through high-speed imaging. A decrease was found in the measured phosphorescence decay coefficient (780 → 200 μs) with decreasing droplet volumes (10−9 → 10–11 m3) corresponding to increasing concentrations (10−4 → 10−2 M). This decrease continues up to the point of shell-formation at supersaturated concentrations. The diminished luminescence is shown not to be attributable to triplet-triplet annihilation, quenching between excited triplet-state molecules. Instead, the pure exponential decays found in the measurements show that a non-phosphorescent quencher, such as free TTA/TOPO, can be attributable to this decay. The concentration dependence of the phosphorescence lifetime can therefore be used as a diagnostic of evaporation in sprays.
Interface magnetization transition via minority spin injection
Authors: Fang F. , Zhai H. , Ma X. , Yin Y. W. , Li Qi , Lüpke G.
Published: December 2016

The interface magnetization of n-type BaTiO3/La0.7Sr0.3MnO3 heterojunction is selectively probed by magnetic second-harmonic generation at 80 K. The injection of minority spins at the interface causes a sudden, reversible transition of the spin alignment of interfacial Mn ions from ferromagnetic to antiferromagnetic exchange coupled, while the bulk magnetization remains unchanged. We attribute the emergent interfacial antiferromagnetic interactions to weakening of the double-exchange mechanism caused by the strong Hund's rule coupling between injected minority spins and local magnetic moments. The effect is robust and may serve as a viable route for electronic and spintronic applications.
Metal dependence and branched RNA cocrystal structures of the RNA lariat debranching enzyme Dbr1
Authors: Clark Nathaniel E. , Katolik Adam , Roberts Kenneth M. , Taylor Alexander B. , Holloway Stephen P. , Schuermann Jonathan P. , Montemayor Eric J. , Stevens Scott W. , Fitzpatrick Paul F. , Damha Masad J. , Hart P. John
Published: December 2016

Significance

The RNA lariat debranching enzyme Dbr1 cleaves the 2′,5′-phosphodiester linkages in intron lariats generated during pre-mRNA splicing. The enzyme is central to RNA metabolism because its activity is required for intron turnover and for the production of small nucleolar RNAs and microRNAs encoded in intronic RNA. Here, the kinetics of Dbr1-mediated debranching of a synthetic RNA substrate are measured by using apoenzyme reconstituted with various divalent cations. The results suggest Fe and Zn are preferred cofactors. Structures of a binuclear catalytic mutant in complex with bona fide branched RNAs reveal a metal-bridging hydroxide positioned to attack the scissile phosphate. The results clarify structure/function relationships in Dbr1 enzymes and are guiding the search for inhibitors that hold promise as therapies for retroviral infections and neurodegenerative disease.
The role of empathy in the knowledge building of eighth grade girls as they reflect on their experiences with literature
Authors: Smit Julie
Published: December 2016

This study focused on the role that empathy played in the knowledge building of 7 eighth grade readers. Participants met for twenty sessions over the course of a school year to reflect on their experiences empathizing with characters in their favorite works of literature. These reflections led to the generation of social themes. The girls worked to advance these themes by extending, contesting, and evaluating ideas presented.

In this community, the girls’ attempts to empathize with characters were foundational for analyzing actions and intentions of people. Empathy was also used as a tool in their talk as the girls imagined perspectives very different from their own. This resulted in new self knowledge because hearing different perspectives led them to expand their thinking. Results suggest a role for the sociocognitive benefits of engaging in literature and developing students’ capacity for empathy in Language Arts instruction.
Mood-empathic and aesthetic responses in poetry reception
Authors: Jacobs Arthur M. , Lüdtke Jana , Aryani Arash , Meyer-Sickendieck Burkhard , Conrad Markus
Published: December 2016

In the present study we investigate factors shaping poetry reception at multiple levels of analysis. We use both qualitative and quantitative means for describing structural aspects of poems, scales for assessing subjective dimensions, as well as behavioral and peripheral-physiological measures. Applying such mixed analyses we tested three hypotheses derived from the Neurocognitive Poetics Model of literary reading (Jacobs, 2011, 2015a, 2015b): (a) the multilevel hypothesis stating that textual features at four relevant levels of textual analysis (supralexical, interlexical, lexical and sublexical) affect empathic/immersive and aesthetic-liking processes of poetry reception at all three levels of measurement (experiential, peripheral-physiological, and behavioral); (b) the mood empathy hypothesis stating that poems expressing moods of persons, atmospheres, situations, or objects should engage readers to mentally simulate and affectively resonate with the depicted state of affairs (see also Lüdtke et al., 2014); and (c) the aesthetic trajectory hypothesis stating that poems with a high amount of foregrounding facilitate aesthetic liking responses. The results are in line with all three hypotheses and raise a number of questions for future research on poetry reception.
Iran’s Socio-economic Drought: Challenges of a Water-Bankrupt Nation
Authors: Madani Kaveh , AghaKouchak Amir , Mirchi Ali
Published: December 2016

Iran is currently experiencing serious water problems. Frequent droughts coupled with over-abstraction of surface and groundwater through a large network of hydraulic infrastructure and deep wells have escalated the nation’s water situation to a critical level. This is evidenced by drying lakes, rivers and wetlands, declining groundwater levels, land subsidence, water quality degradation, soil erosion, desertification and more frequent dust storms. This paper overviews the major drivers of Iran’s water problems. It is argued that while climatic changes and economic sanctions are commonly blamed as the main drivers of water problems, Iran is mainly suffering from a socio-economic drought—i.e. “water bankruptcy,” where water demand exceeds the natural water supply. In theory, this problem can be resolved by re-establishing the balance between water supply and demand through developing additional sources of water supply and implementing aggressive water demand reduction plans. Nevertheless, the current structure of the water governance system in Iran and the absence of a comprehensive understanding of the root causes of the problem leave minimal hope of developing sustainable solutions to Iran’s unprecedented water problems.
Effects of shot peening on the fatigue performance of ultrafine-grained CuNi3Si1Mg
Authors: Gholami M. , Altenberger I. , Kuhn H.-A. , Wollmann M. , Wagner L.
Published: December 2016

This study evaluated the effects of shot peening (SP) for modifying the fatigue performance of ultrafine-grained CuNi3Si1Mg. Fatigue damage is possibly caused when electromechanical connectors are subjected to cyclic loading or high numbers of repeated plugging. The fatigue performance of the precipitation-hardened ultrafine-grained CuNi3Si1Mg was significantly enhanced from 325 MPa in the electropolished condition to 400 MPa after SP at an Almen intensity of 0.25 mmA. In the precipitation-hardened ultrafine-grained CuNi3Si1Mg, SP induced a high degree of work hardening and maximum compressive residual stress values on the surface layers, which resulted in a better fatigue performance than the electropolished counterpart. After SP, the dissolution of precipitates in the surface layers also improved fatigue performance by reduction in the negative effect of the surface precipitates.
Overlapping Buprenorphine, Opioid, and Benzodiazepine Prescriptions among Veterans Dually Enrolled in Department of Veterans Affairs and Medicare Part D
Authors: Gellad Walid F. , Zhao Xinhua , Thorpe Carolyn T. , Thorpe Joshua M. , Sileanu Florentina E. , Cashy John P. , Mor Maria , Hale Jennifer A. , Radomski Thomas , Hausmann Leslie R. M. , Fine Michael J. , Good Chester B.
Published: December 2016

Background: Buprenorphine is a key tool in the management of opioid use disorder, but there are growing concerns about abuse, diversion, and safety. These concerns are amplified for the Department of Veterans Affairs (VA), whose patients may receive care concurrently from multiple prescribers within and outside VA. To illustrate the extent of this challenge, we examined overlapping prescriptions for buprenorphine, opioids, and benzodiazepines among veterans dually enrolled in VA and Medicare Part D. Methods: We constructed a cohort of all veterans dually enrolled in VA and Part D who filled an opioid prescription in 2012. We identified patients who received tablet or film buprenorphine products from either source. We calculated the proportion of buprenorphine recipients with any overlapping prescription (based on days supply) for a nonbuprenorphine opioid or benzodiazepine, focusing on veterans who received overlapping prescriptions from a different system than their buprenorphine prescription (Part D buprenorphine recipients receiving overlapping opioids or benzodiazepines from VA and vice versa). Results: There were 1790 dually enrolled veterans with buprenorphine prescriptions, including 760 (43%) from VA and 1091 (61%) from Part D (61 veterans with buprenorphine from both systems were included in each group). Among VA buprenorphine recipients, 199 (26%) received an overlapping opioid prescription and 11 (1%) received an overlapping benzodiazepine prescription from Part D. Among Part D buprenorphine recipients, 208 (19%) received an overlapping opioid prescription and 178 (16%) received an overlapping benzodiazepine prescription from VA. Among VA and Part D buprenorphine recipients with cross-system opioid overlap, 25% (49/199) and 35% (72/208), respectively, had >90 days of overlap. Conclusions: Many buprenorphine recipients receive overlapping prescriptions for opioids and benzodiazepines from a different health care system than the one in which their buprenorphine was filled. These findings highlight a previously undocumented safety risk for veterans dually enrolled in VA and Medicare.
Intravenous Use of Intranasal Naloxone: A Case of Overdose Reversal
Authors: Das Smita , Shah Nina , Ghadiali Murtuza
Published: December 2016

Background: Opioid overdose is a growing concern in the United States and internationally. Prehospital or pre–medical personnel (layperson) administration of naloxone, an opioid antagonist, to reverse overdose, is an expanding mode of harm reduction. Recently, community clinics, methadone clinics, needle exchanges, some pharmacies, and other health care facilities have made naloxone available to the community. Case: This case describes heroin overdose reversal of a 28-year-old male who had been using about a gram of heroin intravenously for 3 years but recently reduced frequency of use in an attempt to stop. He was seen initially 1 week prior to a buprenorphine induction in our clinic. After the initial intake, he used intravenous heroin, a larger amount than over the past several weeks in anticipation of abstinence, lost consciousness, and was difficult to arouse. A friend with him noted the patient's respirations to become shallow and administered naloxone nasal spray that the patient had obtained from a needle exchange, but did so intravenously by attaching an unused drug needle to the syringe barrel in place of the nasal atomizer. The patient's overdose was reversed and he recovered. Discussion: This is the first known published case of a community-distributed naloxone nasal spray being used intravenously by a layperson (bystander). The case emphasizes the efficacy of naloxone in overdose reversal and also the need for education or instructions on naloxone use by others (not just the user). Finally, it highlights the risk of overdose in those entering treatment, seeking intoxication one last time.