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.