ALBERT

Description: Eutrophication combined with climate change has caused ephemeral filamentous macroalgae to increase and drifts of seaweed cover large areas of some Baltic Sea sites during summer. In ongoing projects, these mass occurrences of drifting filamentous macroalgae are being harvested to mitigate eutrophication, with preliminary results indicating considerable nutrient reduction potential. In the present study, an energy assessment was made of biogas production from the retrieved biomass for a Baltic Sea pilot case. Use of different indicators revealed a positive energy balance. The energy requirements corresponded to about 30%–40% of the energy content in the end products. The net energy gain was 530–800 MJ primary energy per ton wet weight of algae for small-scale and large-scale scenarios, where 6 000 and 13 000 tonnes dwt were harvested, respectively. However, the exergy efficiency differed from the energy efficiency, emphasising the importance of taking energy quality into consideration when evaluating energy systems. An uncertainty analysis indicated parametric uncertainty of about 25%–40%, which we consider to be acceptable given the generally high sensitivity of the indicators to changes in input data, allocation method, and system design. Overall, our evaluation indicated that biogas production may be a viable handling strategy for retrieved biomass, while harvesting other types of macroalgae than red filamentous species considered here may render a better energy balance due to higher methane yields.

Description: Bringer of storms and droughts, the El Niño∕Southern Oscillation results from the complex, sometimes chaotic interplay of ocean and atmosphere.

Description: The theory of the interpretation of seismic travel‐time curves for refracted rays in horizontal structures is treated after the manner of Herglotz‐Wiechert, under the customary assumption that the ray paths obey the laws of geometrical optics. Multiple valued travel‐time curves, discontinuous velocity functions, and the discontinuous travel‐time curves associated with a slower speed bed receive special consideration. It appears that interpretations satisfactory from the theoretical point of view may be obtained in these cases, although, experimentally, sufficiently complete data to meet the requirements of theory may often be difficult or impossible to obtain.

Description: This review article aims to provide an overview and insight into the most relevant aspects of wind energy development and current state-of-the-art. The industry is in a very mature stage, so it seems to be the right time to take stock of the relevant areas of wind energy use for power generation. For this review, the authors considered the essential aspects of the development of wind energy technology: research, modeling, and prediction of wind speed as an energy source, the technology development of the plants divided into the mechanical and electrical systems and the plant control, and finally the optimal plant operation including the maintenance strategies. The focus is on the development in Europe, with a partial focus on Germany. The authors are employees of the Fraunhofer Institutes, Institute for Energy Economics and Energy Systems Technology and Institute for Wind Energy Systems, who have contributed to the development of this technology for decades.

Description: A fully nonlinear solution for bi-chromatic progressive waves in water of finite depth in the framework of the homotopy analysis method (HAM) is derived. The bi-chromatic wave field is assumed to be obtained by the nonlinear interaction of two monochromatic wave trains that propagate independently in the same direction before encountering. The equations for the mass, momentum, and energy fluxes based on the accurate high-order homotopy series solutions are obtained using a discrete integration and a Fourier series-based fitting. The conservation equations for the mean rates of the mass, momentum, and energy fluxes before and after the interaction of the two nonlinear monochromatic wave trains are proposed to establish the relationship between the steady-state bi-chromatic wave field and the two nonlinear monochromatic wave trains. The parametric analysis on ε 1 and ε 2 , representing the nonlinearity of the bi-chromatic wave field, is performed to obtain a sufficiently small standard deviation S d , which is applied to describe the deviation from the conservation state ( S d = 0) in terms of the mean rates of the mass, momentum, and energy fluxes before and after the interaction. It is demonstrated that very small standard deviation from the conservation state can be achieved. After the interaction, the amplitude of the primary wave with a lower circular frequency is found to decrease; while the one with a higher circular frequency is found to increase. Moreover, the highest horizontal velocity of the water particles underneath the largest wave crest, which is obtained by the nonlinear interaction between the two monochromatic waves, is found to be significantly higher than the linear superposition value of the corresponding velocity of the two monochromatic waves. The present study is helpful to enrich and deepen the understanding with insight to steady-state wave-wave interactions.

Description: We have investigated the development of a handheld 4 × 1 piezoelectric finger (PEF) array breast tumor detector system towards in vivo patient testing, particularly, on how the duration of the DC applied voltage, the depression depth of the handheld unit, and breast density affect the PEF detection sensitivity on 40 patients. The tests were blinded and carried out in four phases: with DC voltage durations 5, 3, 2, to 0.8 s corresponding to scanning a quadrant, a half, a whole breast, and both breasts within 30 min, respectively. The results showed that PEF detection sensitivity was unaffected by shortening the applied voltage duration from 5 to 0.8 s nor was it affected by increasing the depression depth from 2 to 6 mm. Over the 40 patients, PEF detected 46 of the 48 lesions (46/48)—with the smallest lesion detected being 5 mm in size. Of 28 patients (some have more than one lesion) with mammography records, PEF detected 31/33 of all lesions (94%) and 14/15 of malignant lesions (93%), while mammography detected 30/33 of all lesions (91%) and 12/15 of malignant lesions (80%), indicating that PEF could detect malignant lesions not detectable by mammography without significantly increasing false positives. PEF’s detection sensitivity is also shown to be independent of breast density, suggesting that PEF could be a potential tool for detecting breast cancer in young women and women with dense breasts.

Description: 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:PC 60 BM 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.

Description: 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 p K a value of the polymer.

Description: The dynamics of water within ionic polymer networks formed by sulfonated poly(phenylene) (SPP), as revealed by quasi-elastic neutron scattering (QENS), is presented. These polymers are distinguished from other ionic macromolecules by their rigidity and therefore in their network structure. QENS measurements as a function of temperature as the fraction of ionic groups and humidity were varied have shown that the polymer molecules are immobile while absorbed water molecules remain dynamic. The water molecules occupy multiple sites, either bound or loosely constrained, and bounce between the two. With increasing temperature and hydration levels, the system becomes more dynamic. Water molecules remain mobile even at subzero temperatures, illustrating the applicability of the SPP membrane for selective transport over a broad temperature range.

Description: SmCoO 3 is a perovskite material that has gained attention as a potential substitute for La 1−x Sr x MnO 3−d as a solid oxide fuel cell cathode. However, a number of properties have remained unknown due to the complexity of the material. For example, we know from experimental evidence that this perovskite exists in two different crystal structures, cubic and orthorhombic, and that the cobalt ion changes its spin state at high temperatures, leading to a semiconductor-to-metal transition. However, little is known about the precise magnetic structure that causes the metallic behavior or the spin state of the Co centers at high temperature. Here, we therefore present a systematic DFT+U study of the magnetic properties of SmCoO 3 in order to determine what magnetic ordering is the one exhibited by the metallic phase at different temperatures. Similarly, mechanical properties are difficult to measure experimentally, which is why there is a lack of data for the two different phases of SmCoO 3 . Taking advantage of our DFT calculations, we have determined the mechanical properties from our calculated elastic constants, finding that both polymorphs exhibit similar ductility and brittleness, but that the cubic structure is harder than the orthorhombic phase.

Description: Molecular dynamics simulations are used to investigate the phase behavior of disks decorated with small ligands in two-dimensional films. We consider disks with four ligands, which are fixed at vertices of a square or slide over the circle delimiting the core. For selected model systems, phase diagrams are evaluated and discussed. We show that ligand mobility can change the topology of phase diagrams. In particular, it can affect fluid-solid transitions, changing the solid phase symmetry. Moreover, the mobility of ligands can either hamper or facilitate crystallization.

Description: We study the electrical conductance G and the thermopower S of single-molecule junctions and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping. These mechanisms are identified by studying the behavior of G and S while varying molecular length and temperature. Based on a simple one-dimensional model for molecular junctions, we derive approximate expressions for the thermopower in these different regimes. Analytical results are compared to numerical simulations, performed using a variant of Büttiker’s probe technique, the so-called voltage-temperature probe, which allows us to phenomenologically introduce environmentally induced elastic and inelastic electron scattering effects, while applying both voltage and temperature biases across the junction. We further simulate the thermopower of GC-rich DNA sequences with mediating A:T blocks and manifest the tunneling-to-hopping crossover in both the electrical conductance and the thermopower, in accord with measurements by Li et al. [Nat. Commun. 7 , 11294 (2016)].

Description: 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.

Description: We report our spectroscopic studies of the d 3 Π state of ultra-cold 7 Li 85 Rb using resonantly enhanced multi-photon ionization and depletion spectroscopy with bound-to-bound transitions originating from the metastable a 3 Σ + state. We evaluate the potential of this state for use as the intermediate state in a stimulated-Raman-adiabatic-passage transfer scheme from triplet Feshbach LiRb molecules to the X 1 Σ + ground state and find that the lowest several vibrational levels possess the requisite overlap with initial and final states, as well as convenient energies. Using depletion measurements, we measured the well depth and spin-orbit splitting. We suggest possible pathways for short-range photoassociation using deeply bound vibrational levels of this electronic state.

Description: Various precipitation patterns can be obtained in flow conditions when injecting a solution of sodium carbonate in a confined geometry initially filled with a solution of either barium or calcium chloride. We compare here the barium and calcium carbonate precipitate structures as a function of initial concentrations and injection flow rate. We show that, in some part of the parameter space, the patterns are similar and feature comparable properties indicating that barium and calcium behave similarly in the related flow-controlled precipitation conditions. For other values of parameters though, the precipitate structures are different indicating that the cohesive and microscopic properties of barium versus calcium carbonate are then important in shaping the pattern in flow conditions.

Description: 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.

Description: The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Description: In the present work, we theoretically study the length dependence of thermopower of a single-molecule junction with a chain-like molecular bridge of an arbitrary length using a tight-binding model. We analyze conditions bringing a nonlinear growth of the thermopower accompanying the extension of the bridge length. Also, we show that the thermopower may decrease with increasing molecular length provided that the molecular bridge is sufficiently long.

Description: The paper describes a time-resolved photoemission (TRPES) apparatus equipped with a Yb-doped fiber laser system delivering 1.2-eV pump and 5.9-eV probe pulses at the repetition rate of 95 MHz. Time and energy resolutions are 11.3 meV and ∼310 fs, respectively, the latter is estimated by performing TRPES on a highly oriented pyrolytic graphite (HOPG). The high repetition rate is suited for achieving high signal-to-noise ratio in TRPES spectra, thereby facilitating investigations of ultrafast electronic dynamics in the low pump fluence ( p ) region. TRPES of polycrystalline bismuth (Bi) at p as low as 30 nJ/mm 2 is demonstrated. The laser source is compact and is docked to an existing TRPES apparatus based on a 250-kHz Ti:sapphire laser system. The 95-MHz system is less prone to space-charge broadening effects compared to the 250-kHz system, which we explicitly show in a systematic probe-power dependency of the Fermi cutoff of polycrystalline gold. We also describe that the TRPES response of an oriented Bi(111)/HOPG sample is useful for fine-tuning the spatial overlap of the pump and probe beams even when p is as low as 30 nJ/mm 2 .

Description: Synchrotron X-ray Micro Computed Tomography (Micro-CT) is an imaging technique which is increasingly used for non-invasive in vivo preclinical imaging. However, it often requires a large number of projections from many different angles to reconstruct high-quality images leading to significantly high radiation doses and long scan times. To utilize this imaging technique further for in vivo imaging, we need to design reconstruction algorithms that reduce the radiation dose and scan time without reduction of reconstructed image quality. This research is focused on using a combination of gradient-based Douglas-Rachford splitting and discrete wavelet packet shrinkage image denoising methods to design an algorithm for reconstruction of large-scale reduced-view synchrotron Micro-CT images with acceptable quality metrics. These quality metrics are computed by comparing the reconstructed images with a high-dose reference image reconstructed from 1800 equally spaced projections spanning 180°. Visual and quantitative-based performance assessment of a synthetic head phantom and a femoral cortical bone sample imaged in the biomedical imaging and therapy bending magnet beamline at the Canadian Light Source demonstrates that the proposed algorithm is superior to the existing reconstruction algorithms. Using the proposed reconstruction algorithm to reduce the number of projections in synchrotron Micro-CT is an effective way to reduce the overall radiation dose and scan time which improves in vivo imaging protocols.

Description: 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.

Description: In this work, the mixed bromide iodide lead perovskites CH 3 NH 3 Pb(I 1– x Br x ) 3 (0 ≤  x  ≤ 0.67) thin films were prepared by co-evaporation of CH 3 NH 3 I, PbI 2 , and PbBr 2 . The electronic properties of CH 3 NH 3 Pb(I 1– x Br x ) 3 thin films were investigated by X-ray and ultraviolet photoelectron spectroscopy in-situ . The results of core level binding energy show that there is no chemical shift of the C1s, N1s, Br3d5, and I3d5 when the Br composition changes, while there is an approximately linear chemical shift of Pb4f7 to higher binding energy as the Br composition increases. The density functional theory calculation reveals that there is more charge transfer from Pb to Br than I, which results in the chemical shift of Pb4f states. On the other hand, the valence band maximum increases as the Br composition increases, while the work function shows no obvious change, because the conduction band is dominated by Pb 6 p orbitals while the valence band is dominated by halide p orbitals. Our work demonstrates the adjustability of the energy level alignment of MAPb(I 1– x Br x ) 3 by the Br composition.

Description: We found that a network-organized metapopulation of cooperators, defectors, and destructive agents playing the public goods game with mutations can collectively reach global synchronization or chimera states. Global synchronization is accompanied by a collective periodic burst of cooperation, whereas chimera states reflect the tendency of the networked metapopulation to be fragmented in clusters of synchronous and incoherent bursts of cooperation. Numerical simulations have shown that the system's dynamics switches between these two steady states through a first order transition. Depending on the parameters determining the dynamical and topological properties, chimera states with different numbers of coherent and incoherent clusters are observed. Our results present the first systematic study of chimera states and their characterization in the context of evolutionary game theory. This provides a valuable insight into the details of their occurrence, extending the relevance of such states to natural and social systems.

Description: In this paper, we detail the diagnostic technique used to infer the spatially resolved electron temperatures and densities in experiments dedicated to investigate the generation of magnetically collimated plasma jets. It is shown that the relative intensities of the resonance transitions in emitting He-like ions can be used to measure the temperature in such recombining plasmas. The intensities of these transitions are sensitive to the plasma density in the range of 10 16 –10 20  cm −3 and to plasma temperature ranges from 10 to 100 eV for ions with a nuclear charge Z n  ∼ 10. We show how detailed calculations of the emissivity of F VIII ions allow to determine the parameters of the plasma jets that were created using ELFIE ns laser facility (Ecole Polytechnique, France). The diagnostic and analysis technique detailed here can be applied in a broader context than the one of this study, i.e., to diagnose any recombining plasma containing He-like fluorine ions.

Description: 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.

Description: The weakly coherent mode (WCM) in I-mode has been studied by a six-field two-fluid model based on the Braginskii equations under the BOUT++ framework for the first time. The calculations indicate that a tokamak pedestal exhibiting a WCM is linearly unstable to drift Alfven wave (DAW) instabilities and the resistive ballooning mode. The nonlinear simulation shows promising agreement with the experimental measurements of the WCM. The shape of the density spectral and location of the spectral peak of the dominant toroidal number mode n  = 20 agrees with the experimental data from reflectometry. The simulated mode propagates in electron diamagnetic direction is consistent with the results from the magnetic probes in the laboratory frame, a large ratio of particle to heat diffusivity is consistent with the distinctive experimental feature of I-mode, and the value of the simulated χ e at the edge is in the range of experimental errors of χ eff from the experiment. The prediction of the WCM shows that free energy is mainly provided by the electron pressure gradient, which gives guidance for pursuing future I-mode studies.

Description: Co 2 TiSi 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 L 2 1 and B 2 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 L 2 1 and B 2 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 B 2-ordering with the best order parallel to the axes of the columns.

Description: The influence of different background gases and substrate heating on the plasma plume dynamics from silver ablation is investigated by species selected time and space resolved imaging. The results provide a time-resolved understanding on how those process parameters affect the expansion: from a free expansion in vacuum with velocities exceeding 20 000 m/s to a very slow expansion in Ar at 1 × 10 −1 mbar with arrival velocities of 280 m/s. In addition, we observe a rebound of the ablated material on the substrate holder leading to a re-coating of the ablated target. At 1 × 10 −1 mbar, it seems that the expansion of the plasma plume displaces a considerable portion of the background gas and traps it against the frontal area of the substrate holder. This leads to a transient high local pressure just above the substrate. In the case of Ar, the rebound is enhanced due to inelastic scattering, whereas for an O 2 background, an area of high reactivity/emission in addition to the rebound is created. Imaging of selected species shows that the light emission in this area is mainly due to excited Ag and metal oxygen species. There is a clear influence of substrate heating on the plasma expansion due to the background gas density gradients, reducing the stopping ability of the background gas and already detectable 2 cm away from the substrate. Both rebound and excitation effects are reduced in intensity due to the substrate heating.

Description: Conductive nitrides, such as TiN, are key engineering materials for electronics, photonics, and plasmonics; one of the essential issues for such applications is the ability of tuning the conduction electron density, the resistivity, and the electron scattering. While enhancing the conduction electron density and blueshifting the intraband absorption towards the UV were easily achieved previously, reducing the conduction electron density and redshifting the intraband absorption into the infrared are still an open issue. The latter is achieved in this work by alloying TiN by rare earth (RE = Sc, Y, La) or alkaline earth (AE = Mg, Ca) atoms in Ti substitutional positions. The produced Ti x RE 1−x N and Ti x AE 1−x N thin film samples were grown by a hybrid arc evaporation/sputtering process, and most of them are stable in the B1 cubic structure. Their optical properties were studied in an extensive spectral range by spectroscopic ellipsometry. The ellipsometric spectra were analyzed and quantified by the Drude-Lorentz model, which provided the conduction electron density, the electron mean free path, and the resistivity. The observed interband transitions are firmly assigned, and the optical and electrical properties of Ti x RE 1−x N and Ti x AE 1−x N are quantitatively correlated with their composition and crystal structure.

Description: A Bragg superlattice is created in the process of the diamond growth from a gaseous phase via the nanoscale boron modulation doping method. To maximize the Bragg superlattice reflection coefficient at the violet edge of the visible range, the thicknesses of either of two layers in its period were made close to the quarter-wavelength of radiation in this spectral domain. The vacuum wavelength dependence of the transition coefficient of electromagnetic radiation in the optical and near infrared range through this superlattice is measured. The most pronounced Bragg features are lying at the violet edge of the optical range, where the contrast of the diamond dielectric permittivity due to modulation doping is much smaller than in the red and infrared domain. Its accordance with simulation results based on secondary ion mass spectroscopy data on the thicknesses and boron atom concentrations for doped layers is demonstrated.

Description: The stress at which the first discrete plastic event occurs is investigated using extreme value statistics. It is found that the average of this critical stress is inversely related to the deforming volume, via an exponentially truncated power-law. This is demonstrated for the first pop–in event observed in experimental nano-indentation data as a function of the indenter volume, and for the first discrete plastic event seen in a dislocation dynamics simulation. When the underlying master distribution of critical stresses is assumed to be a power-law, it becomes possible to extract the density of discrete plastic events available to the crystal, and to understand the exponential truncation as a break-down of the asymptotic Weibull limit.

Description: The behavior of carbon nanotube composites subjected to laser pulse heating with a 1070 nm variable pulse duration laser has been studied. Previous work has shown that carbon nanotube composites form a protective network on the surface of a composite, which reduces heat input to the underlying polymer and slows mass loss. In this work, we have studied the interaction between the incident laser and the plume formed above the composite. We have correlated these interactions with features observed in the time-resolved mass loss data and confirmed them with observations using high-speed video of the laser irradiations. Beam interactions were studied as a function of laser irradiance and nanotube content. It is shown that beam-plume interactions occur for the carbon nanotube composites and that the interactions occur at shorter pulse durations for increased nanotube content and laser irradiance. When we eliminate beam-plume interaction through alteration of the sample orientation relative to the incident beam, we are able to elucidate the individual contributions of the carbon nanotube surface network and the plume to the observed decrease in mass loss after laser irradiation. We examine the plume content using microscopy and Raman spectroscopy and show that greater beam absorption occurs when there is a higher graphitic content in the plume.

Description: 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.

Description: The mechanism of Cherenkov excitation of terahertz (THz) surface plasma wave (SPW), by a relativistic electron beam propagating over an ultrathin metal film deposited on glass, is investigated. The SPW field falls off exponentially in vacuum as well as glass, while the surface plasmon resonant frequency is lowered by the reduction of film thickness. The SPW field causes density bunching of the beam leading to current modulation and generation of THz radiation via the Cherenkov interaction. The frequency of the THz decreases with the energy of the beam, whereas the growth rate increases.

Description: GaN nanowires (NWs) grown by molecular beam epitaxy are usually assumed free of strain in spite of different individual luminescence signatures. To ascertain this usual assumption, the c / a of a GaN NW assembly has been characterized using both X-ray diffraction and Raman spectroscopy, with scaling the measurement down to the single NW. Free-standing single NWs have been observed free of strain—defined as [ c / a − ( c / a ) o ] / ( c / a ) o —within the experimental accuracy amounting to 1.25 × 10 −4 . However, in the general case, a significant portion of the NWs is coalesced, generating an average tensile strain that can be partly released by detaching the NWs from their substrates. It is concluded that at the scale of the single NW, the free surface and the residual doping do not generate a significant strain and only coalescence does.

Description: N-type microcrystalline silicon carbide (μc-SiC:H(n)) deposited by hot wire chemical vapor deposition provides advantageous opto-electronic properties for window layer material in silicon-based thin-film solar cells and silicon heterojunction solar cells. So far, it is known that the dark conductivity (σ d ) increases with the increase in the crystallinity of μc-SiC:H(n)films. However, due to the fact that no active doping source is used, the mechanism of electrical transport in these films is still under debate. It is suggested that unintentional doping by atmospheric oxygen (O) or nitrogen (N) contamination plays an important role in the electrical transport. To investigate the impact of O and N, we incorporated O and N in μc-SiC:H(n) films and compared the influence on the microstructural, electronic, and optical properties. We discovered that, in addition to increasing the crystallinity, it is also possible to increase the σ d by several orders of magnitude by increasing the O-concentration or the N-concentration in the films. Combining a high concentration of O and N, along with a high crystallinity in the film, we optimized the σ d to a maximum of 5 S/cm.

Description: 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 SiO 2 -HfO 2 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.

Description: The phase diagrams of the Ti-Zn-N, Zr-Zn-N, and Hf-Zn-N systems are determined using large-scale high-throughput density functional calculations. Thermodynamically stable ordered phases of TiZnN 2 , ZrZnN 2 , and HfZnN 2 have been found to be promising candidates in piezoelectric devices/applications for energy harvesting. The identified stable phase of TiZnN 2 is an ordered wurtzite superstructure, and the stable phases of ZrZnN 2 and HfZnN 2 have a layered structure with alternating tetrahedral ZnN and octahedral (Zr, Hf)N layers. All of the TMZnN 2 (TM = Ti, Zn, Hf) structures exhibit electronic bandgaps and large piezoelectric constants, d 33 TiZnN 2 = 14.21 ,   d 24 ZrZnN 2 = − 26.15 , and d 24 HfZnN 2 = − 21.99   pC / N . The strong piezoelectric responses and their thermodynamical stability make materials with these phases promising candidates for piezoelectric applications.

Description: As dimensions of nanoelectronic devices become smaller, reaching a few nanometers in modern processors, CPU hot spots become increasingly more difficult to manage. Applying mechanical strain in nanostructures provides an additional tuning mechanism for both electronic band structures and phonon dispersions that is independent of other methods such as alloying and dimensional confinement. By breaking crystal symmetry, strain increases anisotropy. We present thermal conductivity calculations, performed in thin Si and Ge strained films, using first principles calculations of vibrational frequencies under biaxial strain, along with a phonon Boltzmann transport equation within the relaxation time approximation. We find that, while in-plane transport is not strongly dependent on strain, the cross-plane component of the thermal conductivity tensor shows a clear strain dependence, with up to 20% increase (decrease) at 4% compressive (tensile) strain in both Si and Ge. We also uncover that strain emphasizes the anisotropy between in-plane and cross-plane thermal conductivity across several orders of magnitude in film thickness.

Description: The effects of substrate treatment, growth temperature, and composition on the surface morphology of Ni-Cr thin films grown on MgO(001) are studied by scanning tunneling microscopy and atomic force microscopy. We demonstrate that a combination of acid-etched substrates and high temperature deposition (400 °C) will result in smooth films with well-defined terraces (up to 30 nm wide) that are suitable for the study of progression of chemical reactions on the surface. Two different treatments are used to prepare the MgO substrates for deposition and they introduce characteristic differences in film surface morphology. Thin films that are grown on the phosphoric acid-treated substrates present reduced nucleation density during the initial stages of film growth which results in long and wide terraces. Due to the ≈16% lattice mismatch in the Ni(001)/MgO(001) system, film growth at 400 °C yields discontinuous films and a two-step growth process is necessary to obtain a continuous layer. Ni films are deposited at 100 °C and subjected to a post-growth annealing at 300 °C for 2 h to obtain a smoother surface. The addition of just 5 wt. % Cr drastically changes the film growth processes and yields continuous films at 400 °C without de-wetting in contrast to pure Ni films. With increasing Cr content, the films become progressively smoother with wider terraces. Ni5Cr alloy thin films have an rms surface roughness of 3.63 ± 0.75 nm, while Ni33Cr thin film is smoother with an rms roughness of only 0.29 ± 0.13 nm. The changes in film growth initiated by alloying with Cr are due to changes in the interfacial chemistry which favorably alters the initial adsorption of the metal atoms on MgO surface and suggests a reduction of the Ehrlich-Schwoebel barrier. The growth of smooth Ni-Cr thin films with a well-defined surface structure opens up a new pathway for a wide range of surface science studies related to alloy performance.

Description: Utilizing a graphite-disk probe attached with a thin aluminum disk, we have developed a friction-free viscosity measurement system. The probe is levitated above a NdFeB magnet because of diamagnetic effect and rotated by an electromagnetically induced torque. The probe is absolutely free form mechanical friction, and therefore, the accurate measurements of the viscosity of gases can be achieved. To demonstrate the accuracy and sensitivity of our method, we measured the viscosity of 8 kinds of gases and its temperature change from 278 K to 318 K, and we confirmed a good agreement between the obtained values and literature values. This paper demonstrates that our method has the ability to measure the fluid viscosity in the order of μ Pa ⋅ s.

Description: We present an ultra-low noise, high-voltage driver suited for use with piezoelectric actuators and other low-current applications. The architecture uses a flyback switching regulator to generate up to 250 V in our current design, with an output of 1 kV or more possible with small modifications. A high slew-rate op-amp suppresses the residual switching noise, yielding a total root-mean-square noise of ≈100 μ V (1 Hz–100 kHz). A low-voltage (±10 V), high bandwidth signal can be summed with unity gain directly onto the output, making the driver well-suited for closed-loop feedback applications. Digital control enables both repeatable setpoints and sophisticated control logic, and the circuit consumes less than 150 mA at ±15 V.

Description: A new solid-state electrotransport (SSE) apparatus for refining ultra-pure single crystals of metallic compounds under ultra-high vacuum is described. The setup employs a novel thermal expansion compensation mechanism to minimize mechanical stress on the sample during refinement with cold clamps for contamination-less purification at elevated temperatures. The apparatus is designed to tune the composition of initially slightly off-stoichiometric samples. The expansion compensation and stress-free operation were tested by recording the thermal expansion of elemental cerium in a treatment up to 655 °C. SSE refinement was then performed on a high-quality single crystal of U 6 Fe resulting in a 50% increase of its residual resistivity ratio to the highest value obtained for a single crystal to date.

Description: A 45° dual-drive symmetric photoelastic modulator is demonstrated. Two piezoelectric actuators are connected to a symmetric photoelastic crystal at an angle of 45°. When the amplitudes of the stress standing waves induced by the two piezoelectric actuators are equal and the phase difference between the two stress standing waves is π 2 , the modulation axis performs circular motion with a frequency of half of the photoelastic modulator’s resonant frequency, while the retardation remains a constant that is determined at the driving voltage amplitudes. This reveals a new polarization modulation method. We have theoretically analyzed and experimentally observed the new polarization modulation, and the retardation calibration is also reported.

Description: The high-resolution photoabsorption spectrum of O 2 below the O 1 s σ − 1 ionization threshold has been reanalyzed by using a sophisticated fit approach. For the vibrational substates of the O 1 s σ u − 1 ( 4 ∑ u − ) 3 s σ g ( 3 ∑ u − ) Rydberg state Fano lineshapes are observed indicating an interaction with the O 1 s σ g − 1 ( 4 ∑ g − ) 3 σ u ∗ ( 3 ∑ u − ) core-to-valence excited state. In the angularly resolved ion-yield spectrum recorded at 90° relative to the polarization direction of the synchrotron radiation clear evidence for the O 1 s σ g − 1 ( 2 ∑ g − ) 3 σ u ∗ ( 3 ∑ u − ) and the O 1 s σ u − 1 ( 2 ∑ u − ) 3 s σ g ( 3 ∑ u − ) state was found. This observation clearly suggests thatΛ, the projection of total orbital angular momentum on the molecular axis, is not well separated in the angularly resolved ion-yield spectrum due to a partial breakdown of the axial-recoil approximation for these transitions.

Description: A numerical investigation of the vortex-induced vibration (VIV) in a side-by-side circular cylinder arrangement has been performed in a two-dimensional laminar flow environment. One of the cylinders is elastically mounted and only vibrates in the transverse direction, while its counterpart remains stationary in a uniform flow stream. When the gap ratio is sufficiently small, the flip-flopping phenomenon of the gap flow can be an additional time-dependent interference to the flow field. This phenomenon was reported in the experimental work of Bearman and Wadcock [“The interaction between a pair of circular cylinders normal to a stream,” J. Fluid Mech. 61 (3), 499–511 (1973)] in a side-by-side circular cylinder arrangement, in which the gap flow deflects toward one of the cylinders and switched its sides intermittently. Albeit one of the two cylinders is free to vibrate, the flip-flop of a gap flow during VIV dynamics can still be observed outside the lock-in region. The exact moments of the flip-flop phenomenon due to spontaneous symmetry breaking are observed in this numerical study. The significant characteristic vortex modes in the near-wake region are extracted via dynamic modal analysis and the interference between the gap flow and VIV is found to be mutual. In a vibrating side-by-side arrangement, the lock-in region with respect to reduced velocity becomes narrower due to the interference from its stationary counterpart. The frequency lock-in occurs and ends earlier than that of an isolated vibrating circular cylinder subjected to an identical flow environment. Similar to a tandem cylinder arrangement, in the post-lock-in region, the maximum vibration amplitudes are escalated compared with those of an isolated circular cylinder configuration. On the other hand, subjected to the influence from VIV, the biased gap flow deflects toward the vibrating cylinder quasi-stably during the frequency lock-in process. This behavior is different from the reported bi-stable regime in a stationary side-by-side arrangement. The analyses show that the flip-flop is associated with a characteristic low flip-flopping frequency, which is dependent upon the values of gap ratio, Reynolds number and the symmetry of the gap flow strength in a time-averaged sense. The disappearance of the flip-flop during the frequency lock-in of vibrating side-by-side arrangements is further investigated through a critical-point concept and a critical vortex merging distance.

Description: Microwave linear plasmas sustained by surface waves have attracted much attention due to the potential abilities to generate large-scale and uniform non-equilibrium plasmas. An external magnetic field was generally applied to enhance and stabilize plasma sources because the magnetic field decreased the electron losses on the wall. The effects of magnetic field on the generation and propagation mechanisms of the microwave plasma were tentatively investigated based on a 2-D numerical model combining a coupled system of Maxwell's equations and continuity equations. The mobility of electrons and effective electric conductivity of the plasma were considered as a full tensor in the presence of magnetic field. Numerical results indicate that both cases of magnetic field in the axial-direction and radial-direction benefit the generation of a high-density plasma; the former one allows the microwave to propagate longer in the axis direction compared to the latter one. The time-averaged power flow density and the amplitude of the electric field on the inner rod of coaxial waveguide attenuate with the propagation of the microwave for both cases of with and without external magnetic field. The attenuation becomes smaller in the presence of appropriately higher axial-direction magnetic field, which allows more microwave energies to transmit along the axial direction. Meanwhile, the anisotropic properties of the plasma, like electron mobility, in the presence of the magnetic field confine more charged particles in the direction of the magnetic field line.

Description: We present the evidence of universality in conical tip formation during the freezing of arbitrary-shaped sessile droplets. The focus is to demonstrate the relationship between this universality and the liquid drop shape. We observe that, in the case of asymmetric drops, this universal shape is achieved when the tip reconfigures by changing its location, which subsequently alters the frozen drop shape. The proposed “two-triangle” model quantifies the change in the tip configuration as a function of the asymmetry of the drop that shows a good agreement with the experimental evidence. Finally, based on the experimental and theoretical exercise, we propose the scaling dependence between the variations in the tip configuration and the asymmetry of the drop.

Description: 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.

Description: A detailed study is performed on the parameter space of the mechanical system of a driven pendulum with damping and constant torque under feedback control. We report an interesting bow-tie shaped bursting oscillatory behaviour, which is exhibited for small driving frequencies, in a certain parameter regime, which has not been reported earlier in this forced system with dynamic feedback. We show that the bursting oscillations are caused because of a transition of the quiescent state to the spiking state by a saddle-focus bifurcation, and because of another saddle-focus bifurcation, which leads to cessation of spiking, bringing the system back to the quiescent state. The resting period between two successive bursts ( T rest ) is estimated analytically.

Description: The growth kinetics and properties of nominally 1-ML (monolayer)-thick InN wells on/in +c-GaN matrix fabricated using dynamic atomic layer epitaxy (D-ALEp) by plasma-assisted molecular beam epitaxy were systematically studied, with particular attention given to the effects of growth temperature. Attention was also given to how and where the ∼1-ML-thick InN layers were frozen or embedded on/in the +c-GaN matrix. The D-ALEp of InN on GaN was a two-stage process; in the 1st stage, an “In+N” bilayer/monolayer was formed on the GaN surface, while in the 2nd, this was capped by a GaN barrier layer. Each process was monitored in-situ using spectroscopic ellipsometry. The target growth temperature was above 620 °C and much higher than the upper critical epitaxy temperature of InN (∼500 °C). The “In+N” bilayer/monolayer tended to be an incommensurate phase, and the growth of InN layers was possible only when they were capped with a GaN layer. The InN layers could be coherently inserted into the GaN matrix under self-organizing and self-limiting epitaxy modes. The growth temperature was the most dominant growth parameter on both the growth process and the structure of the InN layers. Reflecting the inherent growth behavior of D-ALEp grown InN on/in +c-GaN at high growth temperature, the embedded InN layers in the GaN matrix were basically not full-ML in coverage, and the thickness of sheet-island-like InN layers was essentially either 1-ML or 2-ML. It was found that these InN layers tended to be frozen at the step edges on the GaN and around screw-type threading dislocations. The InN wells formed type-I band line-up heterostructures with GaN barriers, with exciton localization energies of about 300 and 500 meV at 15 K for the 1-ML and 2-ML InN wells, respectively.

Description: Linearity is an important and frequently sought property in electronics and instrumentation. Here, we report a method capable of, given a transfer function (theoretical or derived from some real system), identifying the respective most linear region of operation with a fixed width. This methodology, which is based on least squares regression and systematic consideration of all possible regions, has been illustrated with respect to both an analytical (sigmoid transfer function) and a simple situation involving experimental data of a low-power, one-stage class A transistor current amplifier. Such an approach, which has been addressed in terms of transfer functions derived from experimentally obtained characteristic surface, also yielded contributions such as the estimation of local constants of the device, as opposed to typically considered average values. The reported method and results pave the way to several further applications in other types of devices and systems, intelligent control operation, and other areas such as identifying regions of power law behavior.

Description: A novel bi-directional Retarding Field Analyzer (RFA) probe has been installed on a fast reciprocating drive system on the Experimental Advanced Superconducting Tokamak (EAST) to measure the ion temperature and fast electron fluxes. A Langmuir probe assembly was added on the top of the RFA head to control the RFA position relative to the last closed flux surface and to have a possibility to measure the electron density and temperature as well. Except the ion temperature, the fast electron fluxes from both ion and electron drift sides have been measured during lower hybrid current drive. The RFA probe has been also used to measure the fast electrons associated with edge localized modes (ELMs), indicating their substantial presence in the scrape-off-layer plasma of EAST.

Description: A heterodyne detection scheme is combined with a 10.59 μm CO 2 laser dispersion interferometer for the first time to allow large bandwidth measurements in the 10-100 MHz range. The approach employed utilizes a 40 MHz acousto-optic cell operating on the frequency doubled CO 2 beam which is obtained using a high 2nd harmonic conversion efficiency orientation patterned gallium arsenide crystal. The measured standard deviation of the line integrated electron density equivalent phase resolution obtained with digital phase demodulation technique, is 4 × 10 17 m −2 . Air flow was found to significantly affect the baseline of the phase signal, which an optical table cover was able to reduce considerably. The heterodyne dispersion interferometer (DI) approach is found to be robustly insensitive to motion, with measured phase shifts below baseline drifts even in the presence of several centimeters of retroreflector induced path length variations. Plasma induced dispersion was simulated with a wedged ZnSe plate and the measured DI phase shifts are consistent with expectations.

Description: Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.

Description: The surface reactivity of two copper-containing precursors, (Cu(hfac) 2 and Cu(hfac)VTMS, where hfac is hexafluoroacetyloacetonate and VTMS is vinyltrimethylsilane), was investigated by dosing the precursors onto a surface of highly ordered pyrolytic graphite (HOPG) at room temperature. The behavior of these precursors on a pristine HOPG was compared to that on a surface activated by ion sputtering and subsequent oxidation to induce controlled surface defects. X-ray photoelectron spectroscopy and energy dispersive X-ray spectroscopy were used to confirm copper deposition and its surface distribution, and to compare with the results of scanning electron microscopy and atomic force microscopy investigations. As expected, surface defects promote copper deposition; however, the specific structures deposited depend on the deposition precursor. Density functional theory was used to mimic the reactions of each precursor molecule on this surface and to determine the origins of this different reactivity.

Description: 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.

Description: The integration of renewable wind and pumped storage with thermal power generation allows for dispatch of wind energy by generation companies (GENCOs) interested in participation in energy and ancillary services markets. However, to realize the maximum economic profit, optimal coordination and accounting for reduction in cost for environmental emission are essential. The goal of this study is to develop a simulation model for maximizing economic profit from coordination of renewable wind and pumped storage with thermal power generation for a GENCO with the participation in energy and ancillary services markets with considerations for environmental emission and uncertainty associated with wind power based on a newly developed heuristic optimization algorithm. The simulation results for validation of the heuristic optimization algorithm, as compared with those reported in the literature, show profit improvements of 8.58%–14.53% for uncoordinated and coordinated wind-pumped storage systems. It is determined that for a GENCO with 13 MW wind farm capacity and 1662 MW thermal units, for meeting an average demand of 1129 MW, the utilization of 120 MW pumped storage in a coordinated wind-pumped storage-thermal system results in reduction of environmental emission by 13.54%, which leads to an increase in profit by 2.10%, as compared with operation with no pumped storage unit.

Description: With the economic integration of the world, the correlation between enterprises does not only include their cooperative and competitive relationships but also involves their mutual relationship in the market. In this paper, a new index, with considering cooperative, competitive as well as market relationships, is proposed to quantify the mutual influence between any two enterprises. Then, the influence index threshold network is built from a new perspective of complex network theory. Focusing on the empirical research by taking China's photovoltaic (PV) industry as an example, the leading enterprises are identified by their k -shell decomposition analysis in conjunction with their nodal degree. In addition, the reasons for some belong to the leading enterprises are explained using random matrix theory. The results show that leading enterprises with core technologies producing basic products, having complete industrial chain, and owning brand products are likely to have prominent positions during the fierce competition. Finally, some suggestions are made to promote the sustainable development of China's PV market.

Description: An experimental station for marine current power has been installed in a river. The station comprises a vertical axis turbine with a direct-driven permanent magnet synchronous generator. In measurements of steady-state operation in varying flow conditions, performance comparable to that of turbines designed for significantly higher flow speeds is achieved, demonstrating the viability of electricity generation in low speed (below 1.5 m/s) marine currents.

Description: Suppression of diamagnetism in a partially ionized plasma with high beta was experimentally investigated by the use of Langmuir and Hall sensor probes, focusing on a neutrals pressure effect. The plasma beta, which is the ratio of plasma to vacuum magnetic pressures, varied from ∼1% to 〉100% while the magnetic field varied from ∼120 G to ∼1 G. Here, a uniform magnetized argon plasma was operated mostly in an inductive mode, using a helicon plasma source of the Large Helicon Plasma Device [S. Shinohara et al ., Phys. Plasmas 16 , 057104 (2009)] with a diameter of 738 mm and an axial length of 4860 mm. Electron density varied from 5 × 10 15  m −3 to

Description: As usual cylindrical hohlraum with double laser ring cones may lead to serious laser-plasma interaction, such as the simulated Raman scatter and cross-beam energy transfer effect, spherical hohlraum with octahedral 6 Laser Entrance Holes (LEHs) and single cone laser beams, was investigated and reported to have a consistent high radiation symmetry during the whole implosion process. However, it has several potential challenges such as the smaller space left for diagnosis and the assembly of centrally located capsule. In this paper, based on the view-factor model, we investigate the radiation symmetry and the drive temperature on the capsule located in the spherical hohlraum with tetrahedral 4 LEHs and single cone laser beams, since there is more available space for laser disposition and diagnosis. Then, such target is optimized on the laser beam pointing direction to achieve a high radiation performance, i.e., the radiation symmetry and drive temperature on the capsule. Finally, an optimal spherical hohlraum with optimal laser beam pointing has been demonstrated and compared with the spherical hohlraum with octahedral 6 LEHs. The resulting radiation symmetry and the drive temperature shows that it has almost a similar radiation symmetry (the radiation asymmetry variation is no more than 0.2%), and higher drive temperature (the temperature has been increased by 1.73%, and an additional 133 kJ energy of 2 MJ energy for fusion can be saved).

Description: The non-isothermal extrudate swell of a high molecular weight high-density polyethylene (HDPE) in long capillary and slit dies is studied numerically (ANSYS POLYFLOW ® ) using an integral K-BKZ constitutive model including crystallization kinetics, determined experimentally. The Nakamura model is used for crystallization of the HDPE, where the crystallization rate parameter is evaluated by using the well-known Ziabicki equation. This non-isothermal extrudate swell phenomenon is simulated using the pseudo-time integral K-BKZ model with the Wagner damping function along with the differential form of the Nakamura model to account for the crystallization of the extrudate. The swell measurements were carried out under non-isothermal conditions by extruding the polymer melt at 200 °C through long capillary and slit dies to ambient air at 25 °C, 110 °C, and 200 °C. The numerical results are found to be in excellent agreement with experimental observations.

Description: Phase synchronization, viz., the adjustment of instantaneous frequencies of two interacting self-sustained nonlinear oscillators, is frequently used for the detection of a possible interrelationship between empirical data recordings. In this context, the proper estimation of the instantaneous phase from a time series is a crucial aspect. The probability that numerical estimates provide a physically relevant meaning depends sensitively on the shape of its power spectral density. For this purpose, the power spectrum should be narrow banded possessing only one prominent peak [M. Chavez et al. , J. Neurosci. Methods 154 , 149 (2006)]. If this condition is not fulfilled, band-pass filtering seems to be the adequate technique in order to pre-process data for a posterior synchronization analysis. However, it was reported that band-pass filtering might induce spurious synchronization [L. Xu et al. , Phys. Rev. E 73 , 065201(R), (2006); J. Sun et al. , Phys. Rev. E 77 , 046213 (2008); and J. Wang and Z. Liu, EPL 102 , 10003 (2013)], a statement that without further specification causes uncertainty over all measures that aim to quantify phase synchronization of broadband field data. We show by using signals derived from different test frameworks that appropriate filtering does not induce spurious synchronization. Instead, filtering in the time domain tends to wash out existent phase interrelations between signals. Furthermore, we show that measures derived for the estimation of phase synchronization like the mean phase coherence are also useful for the detection of interrelations between time series, which are not necessarily derived from coupled self-sustained nonlinear oscillators.

Description: The obliquely nonlinear acoustic solitary propagation in a relativistically quantum magnetized electron-positron (e-p) plasma in the presence of the external magnetic field as well as the stationary ions for neutralizing the plasma background was studied. By considering the dynamic of the fluid e-p quantum and by using the quantum hydrodynamics model and the standard reductive perturbation technique, the Zakharov-Kuznetsov (ZK) equation is derived for small but finite amplitude waves and the solitary wave solution for the parameters relevant to dense astrophysical objects such as white dwarf stars is obtained. The numerical results show that the relativistic effects lead to propagate the electrostatic bell shape structures in quantum e-p plasmas like those in classical pair-ion or pair species for relativistic plasmas. It is also observed that by increasing the relativistic effects, the amplitude and width of the e-p acoustic solitary wave will decrease. In addition, the wave amplitude increases as positron density decreases in magnetized e-p plasmas. It is indicated that by increasing the strength of the magnetic field, the width of the soliton reduces and it becomes sharper. At the end, we have analytically and numerically shown that the pulse soliton solution of the ZK equation is unstable and have traced the dependence of the instability growth rate on electron density. It is found that by considering the relativistic pressure, the instability of the soliton pulse can be reduced. The results can be useful to study the obliquely nonlinear propagation of small amplitude localized structures in magnetized quantum e-p plasmas and be applicable to understand the particle and energy transport mechanism in compact stars such as white dwarfs, where the effects of relativistic electron degeneracy become important.

Description: The sedimentation of a pair of rigid circular particles in a two-dimensional vertical channel containing a Newtonian fluid is investigated numerically, for terminal particle Reynolds numbers (Re T ) ranging from 1 to 10, and for a confinement ratio equal to 4. While it is widely admitted that sufficiently inertial pairs should sediment by performing a regular DKT oscillation (Drafting-Kissing-Tumbling), the present analysis shows in contrast that a chaotic regime can also exist for such particles, leading to a much slower sedimentation velocity. It consists of a nearly horizontal pair, corresponding to a maximum effective blockage ratio, and performing a quasiperiodic transition to chaos while increasing the particle weight. For less inertial regimes, the classical oblique doublet structure and its complex behavior (multiple stable states and hysteresis, period-doubling cascade and chaotic attractor) are recovered, in agreement with previous work [Aidun, C. K. and Ding, E.-J., “Dynamics of particle sedimentation in a vertical channel: Period-doubling bifurcation and chaotic state,” Phys. Fluids 15 , 1612 (2003)]. As a consequence of these various behaviors, the link between the terminal Reynolds number and the non-dimensional driving force is complex: it contains several branches displaying hysteresis as well as various bifurcations. For the range of Reynolds number considered here, a global bifurcation diagram is given.

Description: The interchange dynamics and velocity scaling of blob-like plasma filaments are investigated using a two-field reduced fluid model. For incompressible flows due to buoyancy, the maximum velocity is proportional to the square root of the relative amplitude and the square root of its cross-field size. For compressible flows in a non-uniform magnetic field, this square root scaling only holds for ratios of amplitudes to cross-field sizes above a certain threshold value. For small amplitudes and large sizes, the maximum velocity is proportional to the filament amplitude. The acceleration is proportional to the amplitude and independent of the cross-field size in all regimes. This is demonstrated by means of numerical simulations and explained by the energy integrals satisfied by the model.

Description: The decay-time distribution deduced from luminescence kinetics experiments is, in general, dependent on the excitation pulse length as a direct consequence of different onset dynamics. We demonstrate this effect for the case of square excitation pulses applied to study the luminescence kinetics in Si nanocrystals. The short- and long-pulse limits are defined as 0.1 times the shortest lifetime in the distribution and 3 times the longest time, respectively. Outside these limits the decay-time distribution is independent on the pulse duration. In addition, we describe experimental conditions required to obtain a correct depiction of slow luminescence decay in the μ s to ms time range.

Description: The pressure-driven gas flow through micro- and nano-porous structures is particularly interesting for innovative technologies such as microelectromechanical and nano-mechanical-electrical systems. The classical continuum assumption breaks down for rarefied flow through channels with a characteristic dimension comparable to the mean free path of the gas. Theories based on molecular interactions have been formulated to predict the flow at high Knudsen numbers. Measuring rarefied gas flow experimentally is a challenge since only a few studies have been able to determine flowrates in the molecular flow regime. Here we present the design of an experimental apparatus, which can be used to measure the flow of gases through nano- and microscale channels in the flow regimes where molecular effects are critical. The equations used to design the apparatus are given, focusing on the slip and transition flow regimes (together sometimes called “Intermediate flow regime”). A channel with a diameter of 325 μ m ± 5 μ m and a length of 2 mm was tested experimentally with the apparatus for a wide range of Knudsen numbers (10 −2 〈 Kn 〈 1 × 10 5 ) demonstrating its suitability through the slip and transition regime (2.23 × 10 −2 〈 Kn 〈 2.26).

Description: We study the control and manipulation of propagating spin waves in yttrium iron garnet films using a local laser-induced heating. We show that, due to the refraction of spin waves in the thermal gradients, the heated region acts as a defocusing lens for Damon-Eshbach spin waves and as a focusing lens for backward volume waves enabling collimation of spin-wave beams in the latter case. In addition to the focusing/defocusing functionality, the local heating allows one to manipulate the propagation direction of the spin-wave beams and to efficiently suppress their diffraction spreading by utilizing caustic effects.

Description: We record the two-dimensional laser-induced fluorescence (LIF) on multiple plasma constituents in a YBiO 3 plasma. This allows us to directly link the influence of oxygen present in the background gas during pulsed laser deposition to the oxidation of plasma species as well as the formation of epitaxial YBiO 3 films. With spatiotemporal LIF mapping of the plasma species (Y, YO, Bi, and BiO) in different background gas compositions, we find that little direct chemical interaction takes place between the plasma plume constituents and the background gas. However, a strong influence of the background gas composition can be seen on the YBO film growth, as well as a strong correlation between the oxygen fraction in the background gas and the amount of YO in the plasma plume. We assign this correlation to a direct interaction between the background gas and the target in between ablation pulses. In an O 2 background, an oxygen-rich surface layer forms in between ablation pulses, which provides additional oxygen for the plasma plume during target ablation. This differs from our previous observations in STO and LAO plasmas, where species oxidation primarily takes place during propagation of the plasma plume towards the substrate.

Description: In this study we present a combined optical sizing and acoustical characterization technique for the study of the dynamics of single freely-floating ultrasound contrast agent microbubbles exposed to long burst ultrasound excitations up to the milliseconds range. A co-axial flow device was used to position individual microbubbles on a streamline within the confocal region of three ultrasound transducers and a high-resolution microscope objective. Bright-field images of microbubbles passing through the confocal region were captured using a high-speed camera synchronized to the acoustical data acquisition to assess the microbubble response to a 1-MHz ultrasound burst. Nonlinear bubble vibrations were identified at a driving pressure as low as 50 kPa. The results demonstrate good agreement with numerical simulations based on the shell-buckling model proposed by Marmottant et al . [J. Acoust. Soc. Am. 118 , 3499–3505 (2005)]. The system demonstrates the potential for a high-throughput in vitro characterization of individual microbubbles.

Description: 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 (MAPbI 3 ) 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 CH 3 NH 2 molecules that escape and leave pure PbI 2 behind. The device findings show that changes in the local structure at the TiO 2 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-MAPbI 3 photovoltaics can be dramatically improved with effective encapsulation that protects the device from UV light, oxygen, and moisture.

Description: In ferroelectric tunnel junctions, the tunnel resistance depends on the polarization orientation of the ferroelectric tunnel barrier, giving rise to tunnel electroresistance. These devices are promising to be used as memristors in neuromorphic architectures and as non-volatile memory elements. For both applications, device scalability is essential, which requires a clear understanding of the relationship between polarization reversal and resistance change as the junction size shrinks. Here we show a robust tunnel electroresistance in BiFeO 3 -based junctions with diameters ranging from 1200 to 180 nm. We demonstrate that the tunnel electroresistance and the corresponding fraction of reversed ferroelectric domains change drastically with the junction diameter: while the micron-size junctions display a reversal in less than 10% of the area, the smallest junctions show an almost complete polarization reversal. Modeling the electric-field distribution, we highlight the critical role of the bottom electrode resistance which significantly diminishes the actual electric field applied to the ferroelectric barrier in the mixed polarization state. A polarization-dependent critical electric field below which further reversal is prohibited is found to explain the large differences between the ferroelectric switchability of nano- and micron-size junctions. Our results indicate that ferroelectric junctions are downscalable and suggest that specific junction shapes facilitate complete polarization reversal.

Description: Capping layers for back-end-of-line metallization, which primarily serve as diffusion barriers to prevent contamination, also play a role in mitigating electromigration in the underlying conductive material. Stress gradients can be generated in copper metallization due to the conditions associated with the capping process. To study the effects of deposition and subsequent annealing on the mechanical response of copper films with various capping schemes, we employed a combination of conventional and glancing incidence X-ray diffraction techniques to quantify the stress gradient maxima. The Cu films with dielectric caps, such as silicon nitride, can exhibit large gradients that decrease slightly with thermal cycling. However, Co and TaN-based metallic capping layers create significantly lower stress gradient maxima in copper features both before and after annealing. The different evolution of stress gradients in Cu films with dielectric and metallic caps due to thermal cycling reveals the interaction of dislocation-mediated, plastic deformation with the cap/Cu interface.

Description: We demonstrate the effect of preheat, hydrodynamic mix and vorticity on the adiabat of the deuterium-tritium (DT) fuel in fusion capsule experiments. We show that the adiabat of the DT fuel increases resulting from hydrodynamic mixing due to the phenomenon of entropy of mixture. An upper limit of mix, M clean / M DT  ≥ 0.98, is found necessary to keep the DT fuel on a low adiabat. We demonstrate in this study that the use of a high adiabat for the DT fuel in theoretical analysis and with the aid of 1D code simulations could explain some aspects of 3D effects and mix in capsule implosion. Furthermore, we can infer from our physics model and the observed neutron images the adiabat of the DT fuel in the capsule and the amount of mix produced on the hot spot.

Description: An existing model of collisionless particle, momentum, and energy ion orbit loss from the edge region of a diverted tokamak plasma has been extended. The extended ion orbit loss calculation now treats losses of both thermal ions and fast neutral beam injection ions and includes realistic flux surface and magnetic field representations, particles returning to the plasma from the scrape off layer, and treatment of x-transport and x-loss. More realistic flux surface geometry allows the intrinsic rotation calculation to predict a peaking in the profile closer to the separatrix, which is consistent with experiment; and particle tracking calculations reveal a new mechanism of “x-transport pumping,” which predicts larger ion losses when coupling conventional ion orbit loss and x-loss mechanisms, though still dominated by conventional ion orbit loss. Sensitivity to these ion orbit loss model enhancements is illustrated by fluid predictions of neoclassical rotation velocities and radial electric field profiles, with and without the enhancements.

Description: A highly-sensitive and temperature-robust photonic crystal fiber (PCF) modal interferometer coated with Pd/WO 3 film was fabricated and studied, aiming for real-time monitoring of dissolved hydrogen concentration in transformer oil. The sensor probe was fabricated by splicing two segments of a single mode fiber (SMF) with both ends of the PCF. Since the collapse of air holes in the PCF in the interfaces between SMF and PCF, a SMF-PCF-SMF interferometer structure was formed. The Pd/WO 3 film was fabricated by sol-gel method and coated on the surface of the PCF by dip-coating method. When the Pd/WO 3 film is exposed to hydrogen, both the length and cladding refractive index of the PCF would be changed, resulting in the resonant wavelength shift of the interferometer. Experimental results showed that the hydrogen measurement sensitivity of the proposed sensor can reach 0.109 pm/(μl/l) in the transformer oil, with the measurement range of 0–10 000 μ l/l and response time less than 33 min. Besides, the proposed sensor was temperature-insensitive without any compensation process, easy to fabricate without any tapering, polishing, or etching process, low cost and quickly response without any oil-gas separation device. All these performances satisfy the actual need of real-time monitoring of dissolved hydrogen concentration in the transformer oil.

Description: In this work a new accurate wireless data logger using the Android interface was developed to monitor vibrations at low-cost. The new data logger is completely autonomous and extremely reduced in size. This instrument enables data collection wirelessly and the ability to display it on any tablet or smartphone with operating system Android. The prototype allows the monitoring of any industrial system with minimal investment in material and installation costs. The data logger is capable of making 12.8 kSPS enough to sample up to 5 kHz signals. The basic specification of the data logger includes a high resolution 1-axis piezoelectric accelerometer with a working range of ±30 G. In addition to the acceleration measurements, temperature can also be recorded. The data logger was tested during a 6-month period in industrial environments. The details of the specific hardware and software design are described. The proposed technology can be easily transferred to many other areas of industrial monitoring.

Description: 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  μ s) with decreasing droplet volumes (10 −9  → 10 –11 m 3 ) 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.

Description: The interface magnetization of n-type BaTiO 3 /La 0.7 Sr 0.3 MnO 3 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.

Description: We study the low temperature electrical transport in gated BiSbTe 1.25 Se 1.75 /hexagonal-Boron Nitride van der Waals heterostructure devices. Our experiments indicate the presence of Rashba spin-split states confined to the sample surface. While such states have been observed previously in photo-emission spectroscopy and STM experiments, it has not been possible to unambiguously detect them by electrical means and their transport properties remain mostly unknown. We show that these states support high mobility conduction with Hall effect mobilities ∼2000 to 3000 cm 2 /V-s that are paradoxically much larger than the mobilities of the topological surface states ∼300 cm 2 /V-s at T = 2 K. The spin-split nature of these states is confirmed by magneto-resistance measurements that reveal multi-channel weak anti-localization. Our work shows that Rashba spin split states can be electrically accessed in Topological insulators paving the way for future spintronic applications.

Description: 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- μ m-diameter microdroplet. Such a temperature tunable microlaser is promising for applications of flexible photothermic devices.

Description: We report on the incorporation of gold into silicon at a peak concentration of 1.9 × 10 20  at./cm 3 , four orders of magnitude above the equilibrium solubility limit, using pulsed laser melting of a thin film deposited on the silicon surface. We vary the film thickness and laser process parameters (fluence, number of shots) to quantify the range of concentrations that can be achieved. Our approach achieves gold concentrations comparable to those achieved with ion implantation followed by pulsed laser melting, in a layer with high crystalline quality. This approach offers an attractive alternative to ion implantation for forming high quality, high concentration layers of transition metals like gold in silicon.

Description: 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.

Description: Relative emission spectra of light-emitting diodes (LEDs) depend on the junction temperature. The high-energy region of the emission spectrum can be modelled with Maxwell-Boltzmann distribution as a function of energy and junction temperature. We show that according to the model and our experiments, the normalized emission spectra at different junction temperatures intersect at a unique energy value. The invariant intersection energy exists for many types of LEDs and can be used to determine the alloy composition of the material. Furthermore, the wavelength determined by the intersection energy can be used as a temperature invariant wavelength reference in spectral measurements.

Description: We investigated the actuation performances of anisotropic gels driven by mechanical and chemical stimuli, in terms of both deformation processes and stroke–curves, and distinguished between the fast response of gels before diffusion starts and the asymptotic response attained at the steady state. We also showed as the range of forces that an anisotropic hydrogel can exert when constrained is especially wide; indeed, changing fiber orientation allows us to induce shear as well as transversely isotropic extensions.

Description: The Particle-In-Cell Monte Carlo Collision (PIC MCC) method has been used by different authors in the last ten years to describe negative ion extraction in the context of neutral beam injection for fusion. Questionable results on the intensity and profile of the extracted negative ion beamlets have been presented in several recently published papers. Using a standard explicit PIC MCC method, we show that these results are due to a non-compliance with the constraints of the numerical method (grid spacing, number of particles per cell) and to a non-physical generation of the simulated plasma. We discuss in detail the conditions of mesh convergence and plasma generation and show that the results can significantly deviate from the correct solution and lead to unphysical features when the constraints inherent to the method are not strictly fulfilled. This paper illustrates the importance of verification in any plasma simulation. Since the results presented in this paper have been obtained with careful verification of the method, we propose them as benchmarks for future comparisons between different simulation codes for negative ion extraction.

Description: We report integral cross sections (ICSs) for both positron and electron scattering by glycine and alanine amino acids. These molecules differ only by a methyl group. We computed the scattering cross sections using the Schwinger multichannel method for both glycine and alanine in different levels of approximation for both projectiles. The alanine ICSs are greater in magnitude than the glycine ICSs for both positron and electron scattering, probably due to the larger size of the molecule. In electron scattering calculations, we found two resonances for each molecule. Glycine presents one at 1.8 eV, and another centered at around 8.5 eV, in the static-exchange plus polarization (SEP) approximation. The ICS for alanine shows one resonance at 2.5 eV and another at around 9.5 eV, also in SEP approximation. The results are in good agreement with most of the data present in the literature. The comparison of the electron scattering ICSs for both molecules indicates that the methylation of glycine destabilizes the resonances, shifting them to higher energies.

Description: Molecular level knowledge of nucleation and growth of clathrate hydrates is of importance for advancing fundamental understanding on the nature of water and hydrophobic hydrate formers, and their interactions that result in the formation of ice-like solids at temperatures higher than the ice-point. The stochastic nature and the inability to probe the small length and time scales associated with the nucleation process make it very difficult to experimentally determine the molecular level changes that lead to the nucleation event. Conversely, for this reason, there have been increasing efforts to obtain this information using molecular simulations. Accurate knowledge of how and when hydrate structures nucleate will be tremendously beneficial for the development of sustainable hydrate management strategies in oil and gas flowlines, as well as for their application in energy storage and recovery, gas separation, carbon sequestration, seawater desalination, and refrigeration. This article reviews various aspects of hydrate nucleation. First, properties of supercooled water and ice nucleation are reviewed briefly due to their apparent similarity to hydrates. Hydrate nucleation is then reviewed starting from macroscopic observations as obtained from experiments in laboratories and operations in industries, followed by various hydrate nucleation hypotheses and hydrate nucleation driving force calculations based on the classical nucleation theory. Finally, molecular simulations on hydrate nucleation are discussed in detail followed by potential future research directions.

Description: Threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer is performed on (N 2 H 4 )H + (H 2 O) n , where n = 1 and 2, and on the protonated unsymmetrical 1,1-dimethylhydrazine one-water complex. The primary dissociation pathway for all clusters is a loss of a single water molecule, which for n = 2 is followed by the sequential loss of an additional water molecule at higher collision energies. The data are analyzed using a statistical model after accounting for internal and kinetic energy distributions, multiple collisions, and kinetic shifts to obtain 0 K bond dissociation energies (BDEs). These are also converted using a rigid rotor/harmonic oscillator approximation to yield thermodynamic values at room temperature. Experimental BDEs compare favorably to theoretical BDEs determined at the B3LYP, M06, mPW1PW91, PBE0, MP2(full), and CCSD(T) levels of theory with a 6-311+G(2d,2p) basis set both with and without empirical dispersion. These calculations also allow visualization of the structures of these complexes, which are simple hydrogen-bonded donor-acceptors.

Description: 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, P 0 ( η , σ 0 ) , of tracer hard-sphere (HS) particles of different diameters, σ 0 , 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 ⁡ P 0 ( η , σ 0 ) consistent with the limits σ 0 → 0 and σ 0 → ∞ has necessarily a cubic form, c 0 ( η ) + c 1 ( η ) σ 0 / σ + c 2 ( η ) ( σ 0 / σ ) 2 + c 3 ( η ) ( σ 0 / σ ) 3 . Our MD data for − ln ⁡ P 0 ( η , σ 0 ) are fitted to such a cubic polynomial and the functions c 0 ( η ) and c 1 ( η ) are found to be statistically indistinguishable from their exact solution forms. Similarly, c 2 ( η ) and c 3 ( 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 σ 0 → σ , as β μ ex = c 0 + c 1 + c 2 + c 3 . Excellent agreement between the Carnahan–Starling and Carnahan–Starling–Kolafa theories with our MD data is evident.

Description: 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.

Description: The radiationless electronic relaxation and α –CC bond fission dynamics of jet-cooled acetone in the S 1 ( n π * ) state and in high-lying 3p and 3d Rydberg states have been investigated by femtosecond time-resolved mass spectrometry and photoelectron imaging. The S 1 state was accessed by absorption of a UV pump photon at selected wavelengths between λ = 320 and 250 nm. The observed acetone mass signals and the S 1 photoelectron band decayed on sub-picosecond time scales, consistent with a recently proposed ultrafast structural relaxation of the molecules in the S 1 state away from the Franck-Condon probe window. No direct signatures could be observed by the experiments for CC dissociation on the S 1 potential energy hypersurface in up to 1 ns. The observed acetyl mass signals at all pump wavelengths turned out to be associated with absorption by the molecules of one or more additional pump and/or probe photons. In particular, absorption of a second UV pump photon by the S 1 ( n π * ) state was found to populate a series of high-lying states belonging to the n = 3 Rydberg manifold. The respective transitions are favored by much larger cross sections compared to the S 1   ←  S 0 transition. The characteristic energies revealed by the photoelectron images allowed for assignments to the 3p and 3d yz states. At two-photon excitation energies higher than 8.1 eV, an ultrafast reaction pathway for breaking the α –CC bond in 50–90 fs via the 3d yz Rydberg state and the elusive π π * state was observed, explaining the formation of acetyl radicals after femtosecond laser excitation of acetone at these wavelengths.

Description: We consider the global classical solution near a global Maxwellian to the one-species Vlasov-Poisson-Landau system in the whole space R x 3 . It is shown that our global solvability result is obtained under the weaker smallness condition on the initial perturbation than that of Duan et al. , [preprint arXiv:1112.3261 (2011)] and Lei et al. , [Kinet. Relat. Models 7 (3), 551–590 (2014)].

Description: This is a review of results from studies of the effect of artificially restricted geometry (the size effect) on the superconducting properties of nanoparticles of low-melting metals (Hg, Pb, Sn, In). Restricted geometrical conditions are created by embedding molten metals under high pressure into nanoporous matrices of two types: channel structures based on chrysotile asbestos and porous alkali-borosilicate glasses. Chrysotile asbestos is a system of parallel nanotubes with channel diameters ranging from 2 to 20 nm and an aspect ratio (channel length to diameter) of up to 10 7 . The glasses are a random dendritic three-dimensional system of interconnected channels with a technologically controllable mean diameter of 2–30 nm. Temperature dependences of the resistance and heat capacity in the region of the superconducting transition and the dependences of the critical temperature on the mean pore diameter are obtained. The critical magnetic fields are also determined.

Description: The electronic structure of FeSe, the simplest iron-based superconductor (Fe-SC), conceals a potential of dramatic increase of T c that realizes under pressure or in a single layer film. This is also the system where nematicity, the phenomenon of a keen current interest, is most easy to study since it is not accompanied by the antiferromagnetic transition like in all other Fe-SC's. Here we overview recent experimental data on electronic structure of FeSe-based superconductors: isovalently doped crystals, intercalates, and single layer films, trying to clarify its topology and possible relation of this topology to superconductivity. We argue that the marked differences between the experimental and calculated band structures for all FeSe compounds can be described by a hoping selective renormalization model for a spin/orbital correlated state that may naturally explain both the evolution of the band structure with temperature and nematicity.

Description: A comprehensive study of superconductor-constriction-superconductor contacts, obtained using the “break junction” technique in layered superconductors. Depending on the constriction transparency, tunneling and SnS-Andreev spectroscopies could be used to directly determine the values of the superconducting gaps, characteristic BCS ratios and temperature dependences of the gaps in cuprates, magnesium diboride and iron pnictides and chalcogenides. Based on these results we can estimate the gap anisotropy and the electron-boson coupling constants. The advantages and drawbacks of “break junction” technique are discussed, and we demonstrate that this method is powerful enough for the study of optical phonon modes in high-temperature superconducting cuprates and for creating contacts with selective transparency in Mg 1- x Al x B 2 compounds.

Description: Results are presented from a theoretical study of the possibility of hole carrier localization and metal-insulator transitions which show up in the temperature dependences of the magnetic susceptibility χ( T ) of doped copper-oxide (cuprate) compounds. The criteria for metal-insulator transitions owing to strong hole-lattice interactions and the formation of very narrow polaron bands in these materials with reduced doping level x are analyzed. It is shown that these kinds of metal-insulator transitions occur in underdoped La 2- x Sr x CuO 4 and YBa 2 Cu 3 O 6+ x cuprates (i.e., for x ranging from 0.04 to 0.12). The characteristic temperature dependences χ( T ) of the HTSC cuprates are found for different doping levels. These results are in good agreement with experimental data on metal-insulator transitions and the magnetic susceptibility of the HTSC cuprates.