Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

For (H2O)n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T) correction using a smaller basis set and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled and unscaled harmonic vibrational frequencies. The vibrational scaling factors were determined specifically for water clusters by comparing harmonic frequencies with VPT2 fundamental frequencies. We find the CCSD(T) correction to the RI-MP2 binding energy to be small (

Water transport in complex, non-wetting porous layers with applications to water management in low temperature fuel cells

An experimental setup was designed to visualize water percolation inside the porous transport layer, PTL, of proton exchange membrane, PEM, fuel cells and identify the relevant characterization parameters. In parallel with the observation of the water movement, the injection pressure (pressure required to transport water through the PTL) was measured. A new scaling for the drainage in porous media has been proposed based on the ratio between the input and the dissipated energies during percolation. A proportional dependency was obtained between the energy ratio and a non-dimensional time and this relationship is not dependent on the flow regime; stable displacement or capillary fingering. Experimental results show that for different PTL samples (from different manufacturers) the proportionality is different. The identification of this proportionality allows a unique characterization of PTLs with respect to water transport. This scaling has relevance in porous media flows ranging far beyond fuel cells. In parallel with the experimental analysis, a two-dimensional numerical model was developed in order to simulate the phenomena observed in the experiments. The stochastic nature of the pore size distribution, the role of the PTL wettability and morphology properties on the water transport were analyzed. The effect of a second porous layer placed between the porous transport layer and the catalyst layer called microporous layer, MPL, was also studied. It was found that the presence of the MPL significantly reduced the water content on the PTL by enhancing fingering formation. Moreover, the presence of small defects (cracks) within the MPL was shown to enhance water management. Finally, a corroboration of the numerical simulation was carried out. A threedimensional version of the network model was developed mimicking the experimental conditions. The morphology and wettability of the PTL are tuned to the experiment data by using the new energy scaling of drainage in porous media. Once the fit between numerical and experimental data is obtained, the computational PTL structure can be used in different types of simulations where the conditions are representative of the fuel cell operating conditions.

Self-supporting CVD diamond charge state conversion surfaces for high resolution imaging of low-energy neutral atoms in space plasmas

Two polycrystalline diamond surfaces, manufactured by chemical vapour deposition (CVD) technique, are investigated regarding their applicability as charge state conversion surfaces (CS) for use in a low energy neutral atom imaging instrument in space research. The capability of the surfaces for converting neutral atoms into negative ions via surface ionisation processes was measured for hydrogen and oxygen with particle energies in the range from 100 eV to 1 keV and for angles of incidence between 6 deg and 15 deg. We observed surface charging during the surface ionisation processes for one of the CVD samples due to low electrical conductivity of the material. Measurements on the other CVD diamond sample resulted in ionisation efficiencies of ~2 % for H and up to 12 % for O. Analysis of the angular scattering revealed very narrow and almost circular scattering distributions. Comparison of the results with the data of the CS of the IBEX-Lo sensor shows that CVD diamond has great potential as CS material for future space missions.

Atomization Energies of LnX Molecules (Ln = Sm, Eu, and Yb; X = Cl, Br, and I)

The gas phase equilibria Ba + LnX = BaX + Ln (Ln = Sm, Eu, Yb; X = Cl, Br, I) were investigated by Knudsen effusion mass spectrometry using a low energy of ionizing electrons to avoid fragmentation processes. The BaX molecules were used as references with well-established bond energies. The atomization enthalpies ΔatH0° of the LnX molecules were determined to be 427 ± 9 (SmCl), 409 ± 9 (EuCl), 366 ± 9 (YbCl), 360 ± 10 (SmBr), 356 ± 13 (EuBr), 316 ± 9 (YbBr), 317 ± 10 (SmI), 293 ± 10 (EuI), and 283 ± 10 (YbI) kJ·mol−1.

Scintillation efficiency of liquid argon in low energy neutron-argon scattering

Experiments searching for weak interacting massive particles with noble gases such as liquid argon require very low detection thresholds for nuclear recoils. A determination of the scintillation efficiency is crucial to quantify the response of the detector at low energy. We report the results obtained with a small liquid argon cell using a monoenergetic neutron beam produced by a deuterium-deuterium fusion source. The light yield relative to electrons was measured for six argon recoil energies between 11 and 120 keV at zero electric drift field.

Optimization of InGaAsN(Sb)/GaAs quantum dots for optical emission at 1.55 µm with low optical degradation

Low optical degradation in GaInAsN(Sb)/GaAs quantum dots (QDs) p–i–n structures emitting up to 1.55 μm is presented in this paper. We obtain emission at different energies by means of varying N content from 1 to 4%. The samples show a low photoluminescence (PL) intensity degradation of only 1 order of magnitude when they are compared with pure InGaAs QD structures, even for an emission wavelength as large as 1.55 μm. The optimization studies of these structures for emission at 1.55 μm are reported in this work. High surface density and homogeneity in the QD layers are achieved for 50% In content by rapid decrease in the growth temperature after the formation of the nanostructures. Besides, the effect of N and Sb incorporation in the redshift and PL intensity of the samples is studied by post-growth rapid thermal annealing treatments. As a general conclusion, we observe that the addition of Sb to QD with low N mole fraction is more efficient to reach 1.55 μm and high PL intensity than using high N incorporation in the QD. Also, the growth temperature is determined to be an important parameter to obtain good emission characteristics. Finally, we report room temperature PL emission of InGaAsN(Sb)/GaAs at 1.4 μm.

O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission

Oxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon?photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core?valence double excitations, while shape resonances are suppressed. In contrast, the partial fluorescence yield in the wavelength window 300?650 nm and the excitation functions of selected O+ and C+ emission lines in the wavelength range 400?500 nm display all of the absorption features. The relative intensity of ionic emission in the visible range increases towards higher photon energies, which is attributed to O 1s shake-off photoionization. VUV photon?photoion coincidence spectra reveal major contributions from the C+ and O+ ions and a minor contribution from C2+. No conclusive changes in the intensity ratios among the different ions are observed above the O 1s threshold. The line shape of the VUV?O+ coincidence peak in the mass spectrum carries some information on the initial core excitation

Low Voltage Ride-through in DFIG Wind Generators by Controlling the Rotor Current without Crowbars

Among all the different types of electric wind generators, those that are based on doubly fed induction generators, or DFIG technology, are the most vulnerable to grid faults such as voltage sags. This paper proposes a new control strategy for this type of wind generator, that allows these devices to withstand the effects of a voltage sag while following the new requirements imposed by grid operators. This new control strategy makes the use of complementary devices such as crowbars unnecessary, as it greatly reduces the value of currents originated by the fault. This ensures less costly designs for the rotor systems as well as a more economic sizing of the necessary power electronics. The strategy described here uses an electric generator model based on space-phasor theory that provides a direct control over the position of the rotor magnetic flux. Controlling the rotor magnetic flux has a direct influence on the rest of the electrical variables enabling the machine to evolve to a desired work point during the transient imposed by the grid disturbance. Simulation studies have been carried out, as well as test bench trials, in order to prove the viability and functionality of the proposed control strategy.

X-ray microtomography analysis of the damage micromechanisms in 3D woven composites under low-velocity impact

3D woven composites reinforced with either S2 glass, carbon or a hybrid combination of both and containing either polyethylene or carbon z-yarns were tested under low-velocity impact. Different impact energies (in the range of 21–316 J) were used and the mechanical response (in terms of the impact strength and energy dissipated) was compared with that measured in high-performance, albeit standard, 2D laminates. It was found that the impact strength in both 2D and 3D materials was mainly dependent on the in-plane fiber fracture. Conversely, the energy absorption capability was primarily influenced by the presence of z-yarns, having the 3D composites dissipated over twice the energy than the 2D laminates, irrespective of their individual characteristics (fiber type, compaction degree, porosity, etc.). X-ray microtomography revealed that this improvement was due to the z-yarns, which delayed delamination and maintained the structural integrity of the laminate, promoting energy dissipation by tow splitting, intensive fiber breakage under the tup and formation of a plug by out-of-plane shear.

Low initial aspect-ratio direct-drive target designs for shock- or self-ignition in the context of the laser Megajoule

Analysis of low initial aspect ratio direct-drive target designs is carried out by varying the implosion velocity and the fuel mass. Starting from two different spherical targets with a given 300?g-DT mass, optimization of laser pulse and drive power allows to obtain a set of target seeds referenced by their peak implosion velocities and initial aspect ratio (A = 3 and A = 5). Self-ignition is achieved with higher implosion velocity for A = 5-design than for A = 3-design. Then, rescaling is done to extend the set of designs to a huge amount of mass, peak kinetic energies and peak areal densities. Self-ignition kinetic energy threshold Ek is characterized by a dependance of Ek ? v? with ?-values which depart from self-ignition models. Nevertheless, self-ignition energy is seen lower for smaller initial aspect ratio. An analysis of Two-Plasmons Decay threshold and Rayleigh?Taylor instability e-folding is carried out and it is shown that two-plasmon decay threshold is always overpassed for all designs. The hydrodynamic stability analysis is performed by embedded models to deal with linear and non-linear regime. It is found that the A = 5-designs are always at the limit of disruption of the shell.

Physically-sound simulation of low-velocity impact on fiber reinforced laminates

A high-fidelity virtual tool for the numerical simulation of low-velocity impact damage in unidirectional composite laminates is proposed. A continuum material model for the simulation of intraply damage phenomena is implemented in a numerical scheme as a user subroutine of the commercially available Abaqus finite element package. Delaminations are simulated using of cohesive surfaces. The use of structured meshes, aligned with fiber directions allows the physically-sound simulation of matrix cracks parallel to fiber directions, and their interaction with the development of delaminations. The implementation of element erosion criteria and the application of intraply and interlaminar friction allow for the simulation of fiber splits and their entanglement, which in turn results in permanent indentation in the impacted laminate. It is shown that this simulation strategy gives sound results for impact energies bellow and above the Barely Visible Impact Damage threshold, up to laminate perforation conditions

Detection of low energy antimatter with emulsions

Emulsion detectors feature a very high position resolution and consequently represent an ideal device when particle detection is required at the micrometric scale. This is the case of quantum interferometry studies with antimatter, where micrometric fringes have to be measured. In this framework, we designed and realized a new emulsion based detector characterized by a gel enriched in terms of silver bromide crystal contents poured on a glass plate. We tested the sensitivity of such a detector to low energy positrons in the range 10–20 keV . The obtained results prove that nuclear emulsions are highly efficient at detecting positrons at these energies. This achievement paves the way to perform matter-wave interferometry with positrons using this technology.

Determination of chromophore charge states in the low pH color transition of the fluorescent protein Rtms5(H146S) via time-dependent DFT

The red fluorescent protein Rtms5H146S displays a transition from blue (absorbance λmax 590 nm) to yellow (absorbance λmax not, vert, similar453 nm) upon titration to low pH. The pKa of the reaction depends on the concentration of halide, offering promise for new expressible halide sensors. The protonation state involved in the low pH form of the chromophore remains, however, ambiguous. We report calculated excitation energies of different protonation states of an RFP chromophore model. These suggest that the relevant titration site is the phenoxy moiety of the chromophore, and the relevant base and conjugate acid are anionic and neutral chromophore species, respectively.

Low-temperature decoherence of qubit coupled to background charges

We have found an exact expression for the decoherence rate of a Josephson charge qubit coupled to fluctuating background charges. At low temperatures T the decoherence rate Γ is linear in T while at high temperatures it saturates in agreement with a known classical solution which, however, reached at surprisingly high T. In contrast to the classical picture, impurity states spread in a wide interval of energies (> T) may essentially contribute to Γ.

Experimental study of forces and energies during shearing of steel sheet with angled tools

Shearing is a fast and inexpensive method to cut sheet metal that has been used since the beginning of the industrialism. Consequently, published experimental studies of shearing can be found from over a century back in time. Recent studies, however, are due to the availability of low cost digital computation power, mostly based on finite element simulations that guarantees quick results. Still, for validation of models and simulations, accurate experimental data is a requisite. When applicable, 2D models are in general desirable over 3D models because of advantages like low computation time and easy model formulation. Shearing of sheet metal with parallel tools is successfully modelled in 2D with a plane strain approximation, but with angled tools the approximation is less obvious. Therefore, plane strain approximations for shearing with angled tools were evaluated by shear experiments of high accuracy. Tool angle, tool clearance, and clamping of the sheet were varied in the experiments. The results showed that the measured forces in shearing with angled tools can be approximately calculated using force measurements from shearing with parallel tools. Shearing energy was introduced as a quantifiable measure of suitable tool clearance range. The effects of the shearing parameters on forces were in agreement with previous studies. Based on the agreement between calculations and experiments, analysis based on a plane strain assumption is considered applicable for angled tools with a small (up to 2 degrees) rake angle.