bluuebunny/crossref_metadata_2025 huggingface dataset:
Rebound Coagulopathy in Patients With Snakebite Presenting With Marked Initial Coagulopathy
Authors: Witham Willam R. , McNeill Cathy , Patel Sunny
Published: March 2015

Objective

An estimated 70% of patients with pit viper snakebites require antivenom to treat serious complications such as coagulopathy. Evidence-based guidance is limited for the appropriate administration of Crotalinae Polyvalent Immune Fab (FabAV) and the duration of laboratory follow-up. The objective of our study was to assess the incidence of marked and recurrent envenomation coagulopathy at our trauma center and identify practice patterns that may prevent serious complications.

Methods

A retrospective case review was conducted over a 3-year period on patients treated for symptomatic snakebite injury. Case records were reviewed for the inclusion criteria of international normalized ratio (INR) greater than 2.0. The exclusion criterion was limited to patients receiving anticoagulant therapy.

Results

In all, 61 patients were identified on retrospective chart review and 3 patients (4.9%) met inclusion criteria. Two of the 3 patients had marked rebound coagulopathy requiring readmission and additional treatment. In our small series, 2 patients presenting after crotaline envenomation with increased INR (>6.0), decreased fibrinogen (<60 mg/dL), and decreased platelet count (<100,000/mL) had recurrent coagulopathy and were asymptomatic, and recurrence was noted only with follow-up laboratory testing. All patients responded positively within a matter of hours to repeat FabAV administration, with resolution of rebound coagulopathy.

Conclusions

We recommend periodic monitoring of patients with increased INR, decreased fibrinogen, and decreased platelet count. Patients should be monitored for 10 to 14 days after envenomation to identify asymptomatic rebound coagulopathy. Prompt readministration of FabAV appears to correct the coagulopathy.
Late Pleistocene deglaciation in the upper Gállego Valley, central Pyrenees
Authors: Palacios David , de Andrés Nuria , López-Moreno Juan I. , García-Ruiz José M.
Published: March 2015

Deglaciation processes in the upper Gállego Valley, central–southern Pyrenees, were studied using geomorphological mapping and36Cl cosmogenic dating of moraine and rock glacier boulders, as well as polished bedrock. Although the precise position of the Gállego Glacier during the global last glacial maximum is not known, there is evidence that ice tongues retreated to the headwaters, which caused subdivision of the main glacier into a number of individual glaciers prior to 17 ka. A range of ages (16 to 11 ka) was found among three tributary valleys within the general trend of deglaciation. The retreat rate to cirque was estimated to be relatively rapid (approximately 5 km per ka). The mapped glacial sedimentology and geomorphology appears to support the occurrence of multiple minor advances and retreats, or periods of stasis during the late deglaciation. Geomorphological and geological differences among the tributary valleys, and error estimates associated with the results obtained, prevented unambiguous correlations of the advances with the late Pleistocene cold periods. During the latter advances, small glaciers and rock glaciers developed close to the cirque headwalls, and co-occurred under the same climatic conditions. No evidence for Holocene re-advance was found for any of the three tributary valleys.
Fortifying International Collaborations on African Air Quality
Authors: Tilmes Simone , Gbobaniyi Emiola O. , Ortega John
Published: March 2015

First West African Workshop on Air Quality, Measurements, and Modeling; Abuja, Nigeria, 9–12 June 2014
Precooled Aerosols Are Better Raindrop Nuclei
Authors: Schultz Colin
Published: March 2015

Cooling inorganic and organic aqueous solutions makes the particles into more robust seeds of clouds.
Strong increase in superconducting Tc for Nb2InC under compressive strain
Authors: Li Chenliang , Wang Chaoying , Zhang Fengkui , Ma Decai , Wu Guoxun , Wang Baolai
Published: March 2015

Using first-principles, we investigate strain effects on the phonon spectrum, heat capacity CV, Debye temperature θD, and electron-phonon coupling of Nb2InC. It finds that its heat capacity increases and Debye temperature decreases as strain increases. Analysis of the phonon spectrum and Eliashberg spectral function shows that the superconductivity of Nb2InC mainly originates from C vibrations parallel to and Nb vibrations perpendicular to the Nb2InC layers. A significant enhancement of the superconducting transition temperature Tc up to 25.98 K is observed at η = −10% due to an increase of In atomic vibrations under strain. These results provide a means of tuning the superconducting properties of Nb2InC.
An in-vacuo optical levitation trap for high-intensity laser interaction experiments with isolated microtargets
Authors: Price C. J. , Donnelly T. D. , Giltrap S. , Stuart N. H. , Parker S. , Patankar S. , Lowe H. F. , Drew D. , Gumbrell E. T. , Smith R. A.
Published: March 2015

We report on the design, construction, and characterisation of a new class of in-vacuo optical levitation trap optimised for use in high-intensity, high-energy laser interaction experiments. The system uses a focused, vertically propagating continuous wave laser beam to capture and manipulate micro-targets by photon momentum transfer at much longer working distances than commonly used by optical tweezer systems. A high speed (10 kHz) optical imaging and signal acquisition system was implemented for tracking the levitated droplets position and dynamic behaviour under atmospheric and vacuum conditions, with ±5 μm spatial resolution. Optical trapping of 10 ± 4 μm oil droplets in vacuum was demonstrated, over timescales of >1 h at extended distances of ∼40 mm from the final focusing optic. The stability of the levitated droplet was such that it would stay in alignment with a ∼7 μm irradiating beam focal spot for up to 5 min without the need for re-adjustment. The performance of the trap was assessed in a series of high-intensity (1017 W cm−2) laser experiments that measured the X-ray source size and inferred free-electron temperature of a single isolated droplet target, along with a measurement of the emitted radio-frequency pulse. These initial tests demonstrated the use of optically levitated microdroplets as a robust target platform for further high-intensity laser interaction and point source studies.
An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules
Authors: Nikitin A. V. , Rey M. , Tyuterev Vl. G.
Published: March 2015

A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB4 molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q)−2 type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH4 molecule is demonstrated.
Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules
Authors: Choi Sunghwan , Hong Kwangwoo , Kim Jaewook , Kim Woo Youn
Published: March 2015

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.
Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. I. Dislocation microstructures in as-received state and at different plastic strains
Authors: Long Fei , Daymond Mark R. , Yao Zhongwen
Published: March 2015

Thin foil dog bone samples prepared from a hot rolled Zr-2.5Nb alloy have been deformed by tensile deformation to different plastic strains. The development of slip traces during loading was observed in situ through SEM, revealing that deformation starts preferentially in certain sets of grains during the elastic-plastic transition region. TEM characterization showed that sub-grain boundaries formed during hot rolling consisted of screw ⟨a⟩ dislocations or screw ⟨c⟩ and ⟨a⟩ dislocations. Prismatic ⟨a⟩ dislocations with large screw or edge components have been identified from the sample with 0.5% plastic strain. Basal ⟨a⟩ and pyramidal ⟨c + a⟩ dislocations were found in the sample that had been deformed with 1.5% plastic strain, implying that these dislocations require larger stresses to be activated.
Electronic spectra of DyF studied by four-component relativistic configuration interaction methods
Authors: Yamamoto Shigeyoshi , Tatewaki Hiroshi
Published: March 2015

The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f9)(6s2)(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f10)(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T0 = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f9)(6s)(6p), but these configurations are not consistent with the large Re’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f10)(6p3/2,1/2), (4f10)(6p3/2,3/2), and (4f9)(6s)(6p3/2,1/2) at around 3 eV. The former two states have larger Re (3.88 a.u.) than the third, so that it is reasonable to assign (4f10)(6p3/2,1/2) to [19.3]8.5 and (4f10)(6p3/2,3/2) to [20.3]8.5.
Two-step fabrication technique of gold tips for use in point-contact spectroscopy
Authors: Narasiwodeyar S. , Dwyer M. , Liu M. , Park W. K. , Greene L. H.
Published: March 2015

For a successful point-contact spectroscopy (PCS) measurement, metallic tips of proper shape and smoothness are essential to ensure the ballistic nature of a point-contact junction. Until recently, the fabrication of Au tips suitable for use in point-contact spectroscopy has remained more of an art involving a trial and error method rather than an automated scientific process. To address these issues, we have developed a technique with which one can prepare high quality Au tips reproducibly and systematically. It involves an electronic control of the driving voltages used for an electrochemical etching of a gold wire in a HCl-glycerol mixture or a HCl solution. We find that a stopping current, below which the circuit is set to shut off, is a single very important parameter to produce an Au tip of desired shape. We present detailed descriptions for a two-step etching process for Au tips and also test results from PCS measurements using them.
Developing instrumentation to characterize thermoelectric generator modules
Authors: Liu Dawei , Li Qiming , Peng Wenbo , Zhu Lianjun , Gao Hu , Meng Qingsen , Jin A. J.
Published: March 2015

Based on the law of physics, known as “Seebeck effect,” a thermoelectric generator (TEG) produces electricity when the temperature differential is applied across the TEG. This article reports a precision method in characterizing TEG modules. A precision instrument is constructed to study thermoelectric conversion in terms of output power and efficiency of TEG modules. The maximum allowable TEG module size is 150 mm, and the preferred size is from 30 mm to 60 mm. During measurements, the highest hot side temperature is 500 °C and the cold side temperature can be adjusted from room temperature to 100 °C. A mechanical structure is developed to control the pressure and parallelism of the clamping force of the TEG on both its hot and cold sides. A heat flux measurement module is installed at its cold side, and the heat flux through TEGs can be measured in position. Finally, the energy conversion efficiency of TEGs is calculated from experimental data of both an output power and a heat flux.
Extended X-ray absorption fine structure investigation of Sn local environment in strained and relaxed epitaxial Ge1−xSnx films
Authors: Gencarelli F. , Grandjean D. , Shimura Y. , Vincent B. , Banerjee D. , Vantomme A. , Vandervorst W. , Loo R. , Heyns M. , Temst K.
Published: March 2015

We present an extended X-ray absorption fine structure investigation of the local environment of Sn atoms in strained and relaxed Ge1−xSnx layers with different compositions. We show that the preferred configuration for the incorporation of Sn atoms in these Ge1−xSnx layers is that of a α-Sn defect, with each Sn atom covalently bonded to four Ge atoms in a classic tetrahedral configuration. Sn interstitials, Sn-split vacancy complexes, or Sn dimers, if present at all, are not expected to involve more than 2.5% of the total Sn atoms. This finding, along with a relative increase of Sn atoms in the second atomic shell around a central Sn atom in Ge1−xSnx layers with increasing Sn concentrations, suggests that the investigated materials are homogeneous random substitutional alloys. Within the accuracy of the measurements, the degree of strain relaxation of the Ge1−xSnx layers does not have a significant impact on the local atomic surrounding of the Sn atoms. Finally, the calculated topological rigidity parameter a** = 0.69 ± 0.29 indicates that the strain due to alloying in Ge1−xSnx is accommodated via bond stretching and bond bending, with a slight predominance of the latter, in agreement with ab initio calculations reported in literature.
Spatially resolved and observer-free experimental quantification of spatial resolution in tomographic images
Authors: Tsekenis S. A. , Tait N. , McCann H.
Published: March 2015

We present a novel framework and experimental method for the quantification of spatial resolution of a tomography system. The framework adopts the “black box” view of an imaging system, considering only its input and output. The tomography system is locally stimulated with a step input, viz., a sharp edge. The output, viz., the reconstructed images, is analysed by Fourier decomposition of their spatial frequency components, and the local limiting spatial resolution is determined using a cut-off threshold. At no point is an observer involved in the process. The framework also includes a means of translating the quantification region in the imaging space, thus creating a spatially resolved map of objectively quantified spatial resolution. As a case-study, the framework is experimentally applied using a gaseous propane phantom measured by a well-established chemical species tomography system. A spatial resolution map consisting of 28 regions is produced. In isolated regions, the indicated performance is 4-times better than that suggested in the literature and varies by 57% across the imaging space. A mechanism based on adjacent but non-interacting beams is hypothesised to explain the observed behaviour. The mechanism suggests that, as also independently concluded by other methods, a geometrically regular beam array maintains maximum objectivity in reconstructions. We believe that the proposed framework, methodology, and findings will be of value in the design and performance evaluation of tomographic imaging arrays and systems.
Perturbation-facilitated detection of the first quintet-quintet band in C2
Authors: Bornhauser P. , Marquardt R. , Gourlaouen C. , Knopp G. , Beck M. , Gerber T. , van Bokhoven J. A. , Radi P. P.
Published: March 2015

The first high-spin transition in C2 (1 5Πu − 1 5Πg) is observed by perturbation-facilitated optical-optical double resonance spectroscopy. The experiment is performed by applying unfolded two-color resonant four-wave mixing. C2 radicals in the initial a 3Πu, v = 5 state are produced by using a discharge source in a molecular beam environment. The final quintet state is excited via intermediate “gateway” states exhibiting both substantial triplet and quintet character due to a perturbation between the 1 5Πg, v = 0 and the d 3Πg, v = 6 states. Fifty seven rotational transitions in the P, Q, and R branches of all spin sub-states are measured and yield accurate molecular constants of the newly found upper level 1 5Πu. In addition, satellite transitions (ΔJ ≠ ΔN) are observed and allow an accurate determination of the spin-orbit constant. The results are compared with high-level ab initio computations at the multi-reference configuration interaction level of theory. The high-lying quintet state is found to be predissociative and displays a shallow potential that accommodates three vibrational levels only.
Effect of Fe substitution on the magnetic and magnetocaloric properties of Mn-rich Mn-Ni-Fe-Sn off-stoichiometric Heusler alloys
Authors: Ghosh Arup , Mandal Kalyan
Published: March 2015

Mn-rich (∼50 at. %) Fe-doped Mn2NiSn off-stoichiometric Heusler alloys were prepared and studied by varying the Ni/Fe and Mn/Fe ratios. The martensitic transition temperature was found to decrease when Ni was replaced by Fe, but an opposite result was observed in the case of replacement of Mn by the same element. Substitution of Fe significantly affected the ferro/antiferro interactions in both the austenite and martensite phases of these alloy series. Large magnetic entropy changes with high refrigerant capacities were observed in the alloys with a small percentage of Fe doping which can be effective for efficient magnetic cooling.
Charge transport and recombination in P3HT:PbS solar cells
Authors: Firdaus Yuliar , Vandenplas Erwin , Khetubol Adis , Cheyns David , Gehlhaar Robert , Van der Auweraer Mark
Published: March 2015

The charge carrier transport in thin film hybrid solar cells is analyzed and correlated with device performance and the mechanisms responsible for recombination loss. The hybrid bulk heterojunction consisted of a blend of poly(3-hexylthiophene) (P3HT) and small size (2.4 nm) PbS quantum dots (QDs). The charge transport in the P3HT:PbS blends was determined by measuring the space-charge limited current in hole-only and electron-only devices. When the loading of PbS QDs exceeds the percolation threshold, a significant increase of the electron mobility is observed in the blend with PbS QDs. The hole mobility, on the other hand, only slightly decreased upon increasing the loading of PbS QDs. We also showed that the photocurrent is limited by the low shunt resistance rather than by space-charge effects. The significant reduction of the fill factor at high light intensity suggests that under these conditions the non-geminate recombination dominates. However, at open-circuit conditions, the trap-assisted recombination dominates over non-geminate recombination.
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2
Authors: Lin Zhixiong , Bachmann Stephan J. , van Gunsteren Wilfred F.
Published: March 2015

Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.
The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
Authors: Xu Enhua , Li Shuhua
Published: March 2015

An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O–H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2+, O2+, Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
Phosphatidylcholine reverse micelles on the wrong track in molecular dynamics simulations of phospholipids in an organic solvent
Authors: Vierros S. , Sammalkorpi M.
Published: March 2015

Here, we examine a well-characterized model system of phospholipids in cyclohexane via molecular dynamics simulations using a force field known for reproducing both phospholipid behavior in water and cyclohexane bulk properties to a high accuracy, CHARMM36, with the aim of evaluating the transferability of a force field parametrization from an aqueous environment to an organic solvent. We compare the resulting reverse micelles with their expected experimental shape and size, and find the model struggles with reproducing basic, experimentally known reverse micellar structural characteristics for common phosphadidylcholine lipids such as 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC), 1,2-dioleyl-sn-glycero-3-phosphatidylcholine (DOPC), and 1,2-dilinoleyl-sn-glycero-3-phosphatidylcholine (DLPC) in cyclohexane solvent. We find evidence that the deviation from the experimental behavior originates from an underestimation of the lipid tail-cyclohexane interaction in the model. We compensate for this, obtain reverse micellar structures within the experimentally expected range, and characterize these structurally in molecular detail. Our findings indicate extra caution and verification of model applicability is warranted in simulational studies employing standard biomolecular models outside the usual aqueous environment.
Analyzing surface plasmon resonance data: Choosing a correct biphasic model for interpretation
Authors: Tiwari Purushottam Babu , Wang Xuewen , He Jin , Darici Yesim
Published: March 2015

Surface plasmon resonance (SPR) has been widely used as a label-free biophysical technique to quantitatively study biochemical processes. For the SPR data fitting using a single exponential function, the procedure to extract the rate constants is straightforward. However, there is no simple procedure for SPR data fitting with double exponential functions. A highly non-linear fitting procedure is, therefore, used to fit the biphasic SPR data with numerical solutions of the rate equations. This procedure requires some prior knowledge of the underlying interaction mechanism, and the extracted rate constants often have large uncertainties. In this report, we propose a new method of analyzing the biphasic SPR data using the three commonly employed biphasic models. Our method is based on a general analytical solution of the biphasic rate equations, which is much more transparent and straightforward than the highly non-linear numerical integration approach. Our method can be used to determine the underlying biphasic interaction mechanism from the analysis of the SPR data and to extract the rate constants with high confidence levels. We have illustrated the procedures with examples of the data analysis on simulated SPR profiles, and the results are discussed.
Possibility of controlling the chemical pattern of He and Ar “guided streamers” by means of N2 or O2 additives
Authors: Gazeli K. , Svarnas P. , Held B. , Marlin L. , Clément F.
Published: March 2015

Plasma chemistry at atmospheric pressure and low temperature has met an increased interest due to the effective production of reactive species (mainly reactive nitrogen species and reactive oxygen species) which are demanded in many applications like in biomedicine. Τhe generation of such emissive reactive species is herein studied. A single parameter, i.e., the gas composition, is tuned and abundant chemical species are obtained in a quite controllable manner. The system refers to a small dielectric barrier discharge based reactor fed with He–N2/O2 or Ar–N2/O2 gases, which provides plasma in the form of “guided streamers.” The plasma is sustained by positive high voltage pulses, and the emissive transitions versus the gas composition is determined by UV-VIS optical emission spectroscopy. The relative intensities of emissive species are recorded in the ambient air where the streamers propagate. The evolution of dominant species as a function of the gas composition is mapped, and optimal conditions in terms of species production are clearly revealed. The results show that additives do not necessarily enhance the density of all species, implying the need for plasma chemistry optimization in respect to every application. The study is extended inside the reactor, supporting the above statements. Finally, the rotational and vibrational distributions of critical probe molecules are recorded, testing the dependence of the gas temperature and energy transfer, respectively, on the gas composition.
A new method for evaluating the degeneration of articular cartilage using pulse-echo ultrasound
Authors: Sun Anyu , Bai Xiaolong , Ju Bing-Feng
Published: March 2015

This paper presents a novel nondestructive ultrasonic technique for measuring the sound speed and acoustic impedance of articular cartilage using the pulsed Vz,t technique. Vz,t data include a series of pulsed ultrasonic echoes collected using different distances between the ultrasonic transducer and the specimen. The 2D Fourier transform is applied to the Vz,t data to reconstruct the 2D reflection spectrum Rθ,ω. To obtain the reflection coefficient of articular cartilage, the Vz,t data from a reference specimen with a well-known reflection coefficient are obtained to eliminate the dependence on the general system transfer function. The ultrasound-derived aggregate modulus (Ha) is computed based on the measured reflection coefficient and the sound speed. In the experiment, 32 cartilage-bone samples were prepared from bovine articular cartilage, and 16 samples were digested using 0.25% trypsin solution. The sound speed and Ha of these cartilage samples were evaluated before and after degeneration. The magnitude of the sound speed decreased with trypsin digestion (from 1663 ± 5.6 m/s to 1613 ± 5.3 m/s). Moreover, the Young’s modulus in the corresponding degenerative state was measured and was correlated with the ultrasound-derived aggregate modulus. The ultrasound-derived aggregate modulus was determined to be highly correlated with the Young’s modulus (n = 16, r>0.895, p<0.003, Pearson correlation test for each measurement). The results demonstrate the effectiveness of using the proposed method to assess the changes in sound speed and the ultrasound-derived aggregate modulus of cartilage after degeneration.
Comparison of single junction AlGaInP and GaInP solar cells grown by molecular beam epitaxy
Authors: Masuda Taizo , Tomasulo Stephanie , Lang Jordan R. , Lee Minjoo Larry
Published: March 2015

We have investigated ∼2.0 eV (AlxGa1−x)0.51In0.49P and ∼1.9 eV Ga0.51In0.49P single junction solar cells grown on both on-axis and misoriented GaAs substrates by molecular beam epitaxy (MBE). Although lattice-matched (AlxGa1−x)0.51In0.49P solar cells are highly attractive for space and concentrator photovoltaics, there have been few reports on the MBE growth of such cells. In this work, we demonstrate open circuit voltages (Voc) ranging from 1.29 to 1.30 V for Ga0.51In0.49P cells, and 1.35–1.37 V for (AlxGa1−x)0.51In0.49P cells. Growth on misoriented substrates enabled the bandgap-voltage offset (Woc = Eg/q − Voc) of Ga0.51In0.49P cells to decrease from ∼575 mV to ∼565 mV, while that of (AlxGa1−x)0.51In0.49P cells remained nearly constant at 620 mV. The constant Woc as a function of substrate offcut for (AlxGa1−x)0.51In0.49P implies greater losses from non-radiative recombination compared with the Ga0.51In0.49P devices. In addition to larger Woc values, the (AlxGa1−x)0.51In0.49P cells exhibited significantly lower internal quantum efficiency (IQE) values than Ga0.51In0.49P cells due to recombination at the emitter/window layer interface. A thin emitter design is experimentally shown to be highly effective in improving IQE, particularly at short wavelengths. Our work shows that with further optimization of both cell structure and growth conditions, MBE-grown (AlxGa1−x)0.51In0.49P will be a promising wide-bandgap candidate material for high-efficiency, lattice-matched multi-junction solar cells.
A comprehensive secondary ion mass spectrometry analysis of ZnO nanowalls: Correlation to photocatalytic responses
Authors: Bayan Sayan , Choudhury Biswajit , Satpati Biswarup , Chakraborty Purushottam , Choudhury Amarjyoti
Published: March 2015

We report on the visible light induced photocatalytic responses of zinc oxide (ZnO) nanostructures in the form of nanowires and nanowalls grown on aluminum substrates. Morphological and microstructural characteristics of these nanostructures have been analyzed using scanning electron microscopy (SEM) and high resolution electron microscopy (HRTEM). The presence of surface-adsorbed H+, O2−, and OH− species on ZnO nanostructures has been established through secondary ion mass spectrometry (SIMS). The relative change in substrate coverage under varying reaction time has also been evidenced through SIMS and is in agreement with SEM observation. Compared to nanowires, oxygen adsorption on ZnO surfaces and subsequent oxygen in-diffusion are found to be prominent for the nanowall-like structures and are seen to be highest for nanowalls grown in lower reaction time. In contrast to nanowires, nanowalls are found to exhibit higher photocatalytic activity and this can be attributed to higher adsorption of oxygen. The photocatalytic activity of the samples under visible light is originated from the native defect-states and the photocatalytic efficiency is largely influenced by the surface-adsorbants. Control of surface adsorption characteristics of the nanowalls upon tuning wall thicknesses can lead to the development of futuristic efficient photocatalytic devices.
Picosecond ultrasonic study of surface acoustic waves on titanium nitride nanostructures
Authors: Bjornsson M. M. , Connolly A. B. , Mahat S. , Rachmilowitz B. E. , Daly B. C. , Antonelli G. A. , Myers A. , Singh K. J. , Yoo H. J. , King S. W.
Published: March 2015

We have measured surface acoustic waves on nanostructured TiN wires overlaid on multiple thin films on a silicon substrate using the ultrafast pump-probe technique known as picosecond ultrasonics. We find a prominent oscillation in the range of 11–54 GHz for samples with varying pitch ranging from 420 nm down to 168 nm. We find that the observed oscillation increases monotonically in frequency with decrease in pitch, but that the increase is not linear. By comparing our data to two-dimensional mechanical simulations of the nanostructures, we find that the type of surface oscillation to which we are sensitive changes depending on the pitch of the sample. Surface waves on substrates that are loaded by thin films can take multiple forms, including Rayleigh-like waves, Sezawa waves, and radiative (leaky) surface waves. We describe evidence for detection of modes that display characteristics of these three surface wave types.
Thermo acoustic study of carbon nanotubes in near and far field: Theory, simulation, and experiment
Authors: Asadzadeh S. S. , Moosavi A. , Huynh C. , Saleki O.
Published: March 2015

Carbon nanotube webs exhibit interesting properties when used as thermo-acoustic projectors. This work studies thermo-acoustic effect of these sound sources both in near and far field regions. Based on two alternative forms of the energy equation, we have developed a straightforward formula for calculation of pressure field, which is consistent with experimental data in far field. Also we have solved full 3-D governing equations using numerical methods. Our three-dimensional simulation and experimental data show pressure waves are highly affected by dimensions of sound sources in near field due to interference effects. However, generation of sound waves in far field is independent of projectors area surface. Energy analysis for free standing Thermo-Acoustic (TA) sound sources show that aerogel TA sound sources like CNT based projectors could act more efficiently compared to the other sources in delivering more than 75% of alternative input energy to the medium gas up to a frequency of 1 MHz.
Differences in SiC thermal oxidation process between crystalline surface orientations observed by in-situ spectroscopic ellipsometry
Authors: Goto Daisuke , Hijikata Yasuto , Yagi Shuhei , Yaguchi Hiroyuki
Published: March 2015

For a better understanding of the SiC oxidation mechanism, we investigated differences in the oxidation process for surfaces with different crystal orientations. Real-time observations of oxidation processes for (0001) Si-face, (112¯0) a-face, and (0001¯) C-face substrates at various oxidation temperatures were performed using in-situ spectroscopic ellipsometry. Massoud's empirical equation, which is composed of the classical Deal-Grove equation added by an exponential term, was applied to the observed growth rates and the oxidation rate parameters were extracted by curve fitting. The SiC oxidation mechanism is discussed in terms of the oxidation temperature dependence and surface orientation dependence of the oxidation rate parameters.
Induced spin polarization effect in graphene by ferromagnetic nanocontact
Authors: Mandal Sumit , Saha Shyamal K.
Published: March 2015

Chemically synthesized graphene contains large number of defects which act as localized spin moments at the defect sites. Cobalt nanosheets of variable thickness are grown on graphene surface to investigate spin/magnetotransport through graphene sheets containing large number of localized spins. Negative magnetoresistance (MR) is observed over the entire temperature range (5–300 K) for thin cobalt sheets, while a cross-over from negative to positive MR with increasing temperature is noticed for thicker cobalt sheets. The observed MR results are explained on the basis of recently reported spin polarization effect in graphene due to the presence of ferromagnetic atoms on the surface considering a spin valve like Co/graphene/Co nanostructures.
Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid
Authors: Shaw Daniel J. , Adamczyk Katrin , Frederix Pim W. J. M. , Simpson Niall , Robb Kirsty , Greetham Gregory M. , Towrie Michael , Parker Anthony W. , Hoskisson Paul A. , Hunt Neil T.
Published: March 2015

The results of infrared spectroscopic investigations into the band assignments, vibrational relaxation, and solvation dynamics of the common anti-tuberculosis treatment Isoniazid (INH) are reported. INH is known to inhibit InhA, a 2-trans-enoyl-acyl carrier protein reductase enzyme responsible for the maintenance of cell walls in Mycobacterium tuberculosis but as new drug-resistant strains of the bacterium appear, next-generation therapeutics will be essential to combat the rise of the disease. Small molecules such as INH offer the potential for use as a biomolecular marker through which ultrafast multidimensional spectroscopies can probe drug binding and so inform design strategies but a complete characterization of the spectroscopy and dynamics of INH in solution is required to inform such activity. Infrared absorption spectroscopy, in combination with density functional theory calculations, is used to assign the vibrational modes of INH in the 1400-1700 cm−1 region of the infrared spectrum while ultrafast multidimensional spectroscopy measurements determine the vibrational relaxation dynamics and the effects of solvation via spectral diffusion of the carbonyl stretching vibrational mode. These results are discussed in the context of previous linear spectroscopy studies on solid-phase INH and its usefulness as a biomolecular probe.
Charge collection microscopy of in-situ switchable PRAM line cells in a scanning electron microscope: Technique development and unique observations
Authors: Oosthoek J. L. M. , Schuitema R. W. , ten Brink G. H. , Gravesteijn D. J. , Kooi B. J.
Published: March 2015

An imaging method has been developed based on charge collection in a scanning electron microscope (SEM) that allows discrimination between the amorphous and crystalline states of Phase-change Random Access Memory (PRAM) line cells. During imaging, the cells are electrically connected and can be switched between the states and the resistance can be measured. This allows for electrical characterization of the line cells in-situ in the SEM. Details on sample and measurement system requirements are provided which turned out to be crucial for the successful development of this method. Results show that the amorphous or crystalline state of the line cells can be readily discerned, but the spatial resolution is relatively poor. Nevertheless, it is still possible to estimate the length of the amorphous mark, and also for the first time, we could directly observe the shift of the amorphous mark from one side of the line cell to the other side when the polarity of the applied (50 ns) RESET pulse was reversed.
Elastic-plastic and phase transition of zinc oxide single crystal under shock compression
Authors: Liu Xun , Mashimo Tsutomu , Li Wei , Zhou Xianming , Sekine Toshimori
Published: March 2015

The Hugoniot data for zinc oxide (ZnO) single crystals were measured up to 80 GPa along both the ⟨112¯0⟩ (a-axis) and ⟨0001⟩ (c-axis) directions using a velocity interferometer system for any reflector and inclined-mirror method combined with a powder gun and two-stage light gas gun. The Hugoniot-elastic limits of ZnO were determined to be 10.5 and 11.5 GPa along the a- and c-axes, respectively. The wurtzite (B4) to rocksalt (B1) phase transition pressures along the a- and c-axes are 12.3 and 14.4 GPa, respectively. Shock velocity (Us) versus particle velocity (Up) relation of the final phase is given by the following relationship: Us (km/s) = 2.76 + 1.51Up (km/s). Based on the Debye-Grüneisen model and Birch-Murnaghan equation of state (EOS), we discuss the EOS of the B1 phase ZnO. The bulk modulus (K0) and its pressure derivative (K0′) are estimated to be K0 = 174 GPa and K0′ = 3.9, respectively.
The effect of magnetic field on the intrinsic detection efficiency of superconducting single-photon detectors
Authors: Renema J. J. , Rengelink R. J. , Komen I. , Wang Q. , Gaudio R. , op 't Hoog K. P. M. , Zhou Z. , Sahin D. , Fiore A. , Kes P. , Aarts J. , van Exter M. P. , de Dood M. J. A. , Driessen E. F. C.
Published: March 2015

We experimentally investigate the effect of a magnetic field on photon detection in superconducting single-photon detectors (SSPDs). At low fields, the effect of a magnetic field is through the direct modification of the quasiparticle density of states of the superconductor, and magnetic field and bias current are interchangeable, as is expected for homogeneous dirty-limit superconductors. At the field where a first vortex enters the detector, the effect of the magnetic field is reduced, up until the point where the critical current of the detector starts to be determined by flux flow. From this field on, increasing the magnetic field does not alter the detection of photons anymore, whereas it does still change the rate of dark counts. This result points at an intrinsic difference in dark and photon counts, and also shows that no enhancement of the intrinsic detection efficiency of a straight SSPD wire is achievable in a magnetic field.
Performance regeneration of InGaZnO transistors with ultra-thin channels
Authors: Zhang Binglei , Li He , Zhang Xijian , Luo Yi , Wang Qingpu , Song Aimin
Published: March 2015

Thin-film transistors (TFTs) based on ultra-thin amorphous indium gallium zinc oxide (a-IGZO) semiconductors down to 4 nm were studied motivated by the increasing cost of indium. At and below 5 nm, it was found that the field-effect mobility was severely degraded, the threshold voltage increased, and the output characteristics became abnormal showing no saturated current. By encapsulating a layer of polymethyl methacrylate on the IGZO TFTs, the performance of the 5-nm-thick device was effectively recovered. The devices also showed much higher on/off ratios, improved hysteresis, and normal output characteristic curves as compared with devices not encapsulated. The stability of the encapsulated devices was also studied over a four month period.
Experimentally established correlation between ion charge state distributions and kinetic ion energy distributions in a direct current vacuum arc discharge
Authors: Zhirkov Igor , Oks Efim , Rosen Johanna
Published: March 2015

DC arc plasmas from Al, Ti, Cu, Mo, and W cathodes have been characterized with respect to plasma chemistry and charge-state-resolved ion energy. The evaluated average ionization energies in the plasmas were found to be linearly correlated with the kinetic ion energies. This was further supported by evaluation of previously published data for 42 elements. A comparison of the total ion kinetic energy distribution and the corresponding ion charge state distribution, as defined by the ionization energies of the constituent ions, showed close to equivalent shapes and widths, for all cathodes analyzed. This suggests that the energy provided for ionization and acceleration varies simultaneously during plasma generation in the arc spot. The presented results provide a link between the ionization and acceleration processes, and may provide further insight into the fundamentals of cathode spot evolution and plasma generation.
Atomic layer deposition effect on the electrical properties of Al2O3-passivated PbS quantum dot field-effect transistors
Authors: So Hye-Mi , Choi Hyekyoung , Shim Hyung Cheoul , Lee Seung-Mo , Jeong Sohee , Chang Won Seok
Published: March 2015

We have investigated the effect of atomic layer deposition (ALD) on the electrical properties of colloidal PbS quantum dot field-effect transistors (PbS QD-FETs). Low-temperature Al2O3 ALD process was used to fill up the pore spaces of PbS QD films containing 1, 2-ethanedithiol ligands. Upon deposition of Al2O3 on PbS film, the PbS QD-FETs showed ambipolar behavior. The treated film retained this property for over 2 months, despite of exposure to air. This change in the electrical properties of the PbS QD-FETs is attributed to the formation of electron channels in the Al2O3-passivated PbS film. We conclude that these electron transport channels in the AlxOy-PbS film are formed due to substitution of the Pb sites by Al metal and chemical reduction of Pb2+ ions, as determined by an analysis of the depth profile of the film using secondary ion mass spectrometry and X-ray photoelectron spectroscopy.
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
Authors: Misin Maksim , Fedorov Maxim V. , Palmer David S.
Published: March 2015

We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for various classes of organic molecules at both ambient and non-ambient temperatures. An extensive benchmarking against experimental data shows that the accuracy of the model is comparable to (much more computationally expensive) molecular dynamics simulations. The calculations can be readily performed with a standard 3D-RISM algorithm. In our work, we used an open source package AmberTools; a script to automate the whole procedure is available on the web (https://github.com/MTS-Strathclyde/ISc).
Theory of resonant tunneling in bilayer-graphene/hexagonal-boron-nitride heterostructures
Authors: de la Barrera Sergio C. , Feenstra Randall M.
Published: March 2015

A theory is developed for calculating vertical tunneling current between two sheets of bilayer graphene separated by a thin, insulating layer of hexagonal boron nitride, neglecting many-body effects. Results are presented using physical parameters that enable comparison of the theory with recently reported experimental results. Observed resonant tunneling and negative differential resistance in the current–voltage characteristics are explained in terms of the electrostatically-induced band gap, gate voltage modulation, density of states near the band edge, and resonances with the upper sub-band. These observations are compared to ones from similar heterostructures formed with monolayer graphene.