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At least 1,459 records · Page 81

Evaluating Multimodel Ensemble Seasonal Climate Forecasts on Rangeland Plant Production in the California Annual Grassland

Seasonal precipitation and temperature directly affect total plant production in the California Annual Grassland (CAG). Technological advances have resulted in skillful seasonal climate forecasts (i.e., significant correlations between actual and forecasted climate), which could be input into plant production models to inform stocking and other rangeland management decisions. This study presents a procedure for forecasting plant production in the CAG ecosystem to predict annual plant production for grazing, restoration, or other rangeland management practices using a combination of historical gridMET climate data and seasonal hindcasts (i.e., retrospective forecasts, from the North American Multi-Model Ensemble program). Further, the results of this study first confirmed high forecast skill, throughout the growing season at all sites. We also identified skillful plant production forecasts across most of the growing season at two sites and in three of the seven forecasting months at one study site. Forecasting climate and end-of-year plant production across the growing season at three CAG sites allowed us to identify the places and times in the growing season when forecasting might be most helpful in informing management decisions. Integrating plant production forecasting into rangeland management practices could significantly improve rangeland management outcomes. These procedures provide a user guide for creating plant production forecasts for any given area of interest and may be applicable across a wide range of other agricultural and rangeland management systems.

54 ENVIRONMENTAL SCIENCES↗

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the Re-entrant Phase Transition in a Non-magnetic Scheelite

We report the stereochemical activity of lone pair electrons plays a central role in determining the structural and electronic properties of both chemically simple materials such as H 2 O, as well as more complex condensed phases such as photocatalysts or thermoelectrics. TlReO 4 is a rare example of a non-magnetic material exhibiting a re-entrant phase transition and emphanitic behavior in the long-range structure. Here, we describe the role of the Tl + 6s 2 lone pair electrons in these unusual phase transitions and illustrate its tunability by chemical doping, which has broad implications for functional materials containing lone pair bearing cations. First-principles density functional calculations clearly show the contribution of the Tl + 6s 2 in the valence band region. Local structure analysis, via neutron total scattering, revealed that changes in the long-range structure of TlReO 4 occur due to changes in the correlation length of the Tl + lone pairs. This has a significant effect on the anion interactions, with long-range ordered lone pairs creating a more densely packed structure. This resulted in a trade-off between anionic repulsions and lone pair correlations that lead to symmetry lowering upon heating in the long-range structure, whereby lattice expansion was necessary for the Tl + lone pairs to become highly correlated. Similarly, introducing lattice expansion through chemical pressure allowed long-range lone pair correlations to occur over a wider temperature range, demonstrating a method for tuning the energy landscape of lone pair containing functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantifying Low Energy ICP-MS Isotope Deposition

Mass spectrometry (MS) offers an alternative approach to chemical or chromatographic separations to selectively isolate and collect individual isotopes of an element for analytical purposes. During this MS isotopic isolation process, the amount of material deposited on to a target can be conveniently tracked by measuring ion current or accumulated charge. In this paper we report the first study comparing measurment of isotope deposition amount with separated isotope ion current for isotopes of six different elements (88Sr, 107Ag, 133Cs, 140Ce, 175Lu and 205Tl). These isotopes were sequentially deposited on a conductive substrate located in place of the standard electron multiplier in a quadrupole inductively coupled plasma MS. The results indicate good correlation between measured ion current and deposited mass as measured by quantitative analysis. This empirically confirms a means to quantify total mass deposition by ion charge measurements at implantation energies of 5 – 10 eV.

Liezers, Martin↗

Tuning optical properties and local lone-pair off-centering in “hollow” FA 1− x { en } x Pb η−y Sn y Br 3 perovskites

Hollow metal halide perovskites, while a relatively recent discovery, have already been shown to push the boundaries of tuneability within an inherently limited compositional space. Here, we further expand our knowledge of these complex materials demonstrating the ability to control optical properties and local structure, notably lone-pair induced off-centering. We focus on the mixed metal FA 1−x en x Pb η−y Sn y Br 3 hollow perovskites. These compounds have wide ranging optical gaps from 1.9 eV (deep red) to 2.6 eV (light yellow), combining the anomalous bandgap red-shifting of Pb/Sn mixing with the blue-shifting effects of the organic substitution. Average and local structural studies employing single crystal X-ray diffraction and total X-ray scattering pair distribution function analyses respectively suggest strong incoherent off-centering distortions that are locally correlated with Sn concentration. The inclusion of ethylenediammonium dications appears to regulate metal off-centering, opening new opportunities of research into this phenomenon.

Balvanz, Adam [Northwestern University, Evanston, ↗

Magnetophoretic potential at the movement of cluster products of electrochemical reactions in an inhomogeneous magnetic field

An electric field arises from the influence of a nonuniform static magnetic field on charged colloid particles with magnetic susceptibility different from that of the surrounding liquid. It arises, for example, under the influence of a nonuniform static magnetic field in clusters of electrochemical reaction products created during metal etching, deposition, and corrosion processes without an external electric current passing through an electrolyte near a magnetized electrode surface. The corresponding potential consists of a Nernst potential of inhomogeneous distribution of concentration of colloid particles and a magnetophoretic potential (MPP). This potential has been calculated using a thermodynamic approach based on the equations of thermodynamics of nonequilibrium systems and the Onsager relations for a mass flow of correlated magnetic clusters under a gradient magnetic force in the electrolyte. The conditions under which the MPP contribution to the total electric potential may be significant are discussed with a reference to the example of a corroding spherical ferromagnetic steel electrode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion (LD), and the electronic structure in this class of materials is not fully understood. Herein, we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99−ySb0.012SnySe1−2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99−ySb0.012SnySe1−2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion (LD) are investigated by first-principles calculations based on density functional theory. Multicomponent HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties. The calculations for the GeTe-based HE chalcogenides showed that they are semiconductors with a narrow bandgap, except for m8, which has a semi-metallic characteristic, and this makes them good candidates for TE applications. For most of these models, the Fermi level shifts upward and locates deeply in the conduction bands, resulting in the enhancement of the electrical conductivity (σ). The bonding properties showed that most bonds in m5 are more dispersed, indicating highest LD and lower lattice thermal conductivity. For PbSe-based HE solid solutions, the LD calculations showed that the models Pb0.99Sb0.012Se0.5Te0.25S0.25 and Pb0.89Sb0.012Sn0.1Se0.5Te0.25S0.25 have the higher LD, and thus a lower lattice thermal conductivity. Such investigations are in high demand since it enables us to design new HE chalcogenides for TE applications. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these HE alloys and correlate with calculated properties, especially the mechanical properties. This work provides a solid database for HE chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new HE chalcogenides for specific TE applications.

Physics↗

High-pressure dynamics of hydrated protein in bioprotective trehalose environment

Here we present a pressure-dependence study of the dynamics of lysozyme protein powder immersed in deuterated , α-trehalose environment via quasielastic neutron scattering (QENS). The goal is to assess the baroprotective benefits of trehalose on biomolecules by comparing the findings with those of a trehalose-free reference study. While the mean-square displacement of the trehalose-free protein (hydrated to d D₂O ≃40 w%) as a whole, is reduced by increasing pressure, the actual observable relaxation dynamics in the picoseconds to nanoseconds time range remains largely unaffected by pressure up to the maximum investigated pressure of 2.78(2) Kbar. Our observation is independent of whether or not the protein is mixed with the deuterated sugar. This suggests that the hydrated protein s conformational states at atmospheric pressure remain unaltered by hydrostatic pressures, below 2.78 Kbar. We also found the QENS response to be totally recoverable after ambient pressure conditions are restored. Small-angle neutron diffraction measurements confirm that the protein-protein correlation remains undisturbed.We observe, however, a clear narrowing of the QENS response as the temperature is decreased from 290 to 230 K in both cases, which we parametrize using the Kohlrausch-Williams-Watts stretched exponential model. Finally, only the fraction of protons that are immobile on the accessible time window of the instrument, referred to as the elastic incoherent structure factor, is observably sensitive to pressure, increasing only marginally but systematically with increasing pressure.

59 BASIC BIOLOGICAL SCIENCES↗

Leaf nonstructural carbohydrate residence time, not concentration, correlates with leaf functional traits following the leaf economic spectrum in woody plants

Nonstructural carbohydrate (NSC) concentrations might reflect the strategies described in the leaf economic spectrum (LES) due to their dependence on photosynthesis and respiration. Here, we examined if NSC concentrations correlate with leaf structure, chemistry, and physiology traits for 114 species from 19 sites and 5 biomes around the globe. Total leaf NSC concentrations varied greatly from 16 to 199 mg g -1 dry mass and were mostly independent of leaf gas exchange and the LES traits. By contrast, leaf NSC residence time was shorter in species with higher rates of photosynthesis, following the fast-slow strategies in the LES. An average leaf held an amount of NSCs that could sustain one night of leaf respiration and could be replenished in just a few hours of photosynthesis under saturating light, indicating that most daily carbon gain is exported. Our results suggest that NSC export is clearly linked to the economics of return on resource investment.

59 BASIC BIOLOGICAL SCIENCES↗

Many-body quantum dynamics slows down at low density

We study quantum many-body systems with a global U(1) conservation law, focusing on a theory of N interacting fermions with charge conservation, or N interacting spins with one conserved component of total spin. We define an effective operator size at finite chemical potential through suitably regularized out-of-time-ordered correlation functions. The growth rate of this density-dependent operator size vanishes algebraically with charge density; hence we obtain new bounds on Lyapunov exponents and butterfly velocities in charged systems at a given density, which are parametrically stronger than any Lieb-Robinson bound. We argue that the density dependence of our bound on the Lyapunov exponent is saturated in the charged Sachdev-Ye-Kitaev model. We also study random automaton quantum circuits and Brownian Sachdev-Ye-Kitaev models, each of which exhibit a different density dependence for the Lyapunov exponent, and explain the discrepancy. We propose that our results are a cartoon for understanding Planckian-limited energy-conserving dynamics at finite temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Analysis of turbofan propulsion system weight and dimensions

Weight and dimensional relationships that are used in aircraft preliminary design studies are analyzed. These relationships are relatively simple to prove useful to the preliminary designer, but they are sufficiently detailed to provide meaningful design tradeoffs. All weight and dimensional relationships are developed from data bases of existing and conceptual turbofan engines. The total propulsion system is considered including both engine and nacelle, and all estimating relations stem from physical principles, not statistical correlations.

Waters, M. H.↗

Externally blown flap impingement parameters

The performance of two externally blown flap (EBF) wind tunnel models was compared with an engine exhaust flap impingement correlation parameter. One model was a four engine EBF triple slotted flap transport. Isolated engine wake surveys were conducted to define the wake properties of five separate engine configurations for which performance data were available. The other model was a two engine EBF transport for which the engine wake properties were estimated. The correlation parameter was a function of engine exhaust dynamic pressure at the flap location, area of engine exhaust flap impingement, total exhaust area at the flap location, and engine thrust. The distribution of dynamic pressure for the first model was measured; however, the distribution for the second model was assumed to be uniform.

Hoad, D. R.↗

Radar analyses of mesoscale meteorological phenomena during the AVE/VAS correlation field experiment

Radar data were collected during the selected critical times of the field experiment and subsequently analyzed for specific items. The analyses of the radar data for the AVE/VAS experiment provided statistically significant values for each of the 10 Km by 10 Km grids within radar range. The resulting information for correlation with satellite data included the following derived items that were averaged for each grid area: (1) rainfall rate in mm/hr; (2) dBZ (reflectivity) values; (3) accumulated rainfall values per hour; (4) accumulated rainfall values for a 6-hour period; (5) vertically integrated liquid water content per square meter; and (6) vertical height of the radar axis at the midpoint of each grid. Additional products derived from radar data are being investigated. An example of one such product is the derivation of the errors in integrated rainfall with different sampling periods. This is of significance for correlation with satellite data in that normally a step-function type of rainfall rate is used to derive the total rainfall over a period.

Huebner, G. L.↗

Satellite passive microwave rain rate measurement over croplands during spring, summer and fall

Rain-rate algorithms for spring, summer and fall that have been developed from comparisons between the brightness temperatures measured by the Nimbus-7 Scanning Multichannel Microwave Radiometer (SMMR) and rain rates derived from operational WSR-57 radars over land are described. Data were utilized from a total of 25 SMMR passes and 234 radars, resulting in about 12,000 observations of about 1600 sq/km areas. Multiple correlation coefficients of 0.63, 0.80 and 0.75 are achieved for the spring, summer and fall algorithms, respectively. Most of this information is in the form of multifrequency contrast in brightness temperature, which is interpreted as a measurement of the degree to which the land-emitted radiation is attenuated by the rain systems. The SMMR 37-GHz channel has more information on rain rate than any other channel. By combining the lower frequency channels with the 37-GHz observations, variations in land and precipitation thermometric temperatures can be removed, leaving rain attenuation as the major effect on brightness temperature. Polarization screening at 37 GHz is found to be sufficient to screen out cases of wet ground, which is only important when the ground is relatively vegetation free. Heavy rain cases are found to be significant part of the algorithms' success, because of the strong microwve signatures (low-brightness temperatures) that result from the presence of precipitation-sized ice in the upper portions of heavily precipitating storms. If IR data are combined with the summer microwave data, an improved (0.85) correlation with radar rain rates is achieved.

Spencer, R. W.↗

Fracto-emission from fiber-reinforced and particulate filled composites

Fracto-emission (FE) in the emission of particles and photons during and following crack propagation. The types of particles observed include electrons (EE), positive ions (PIE), photons (phE), and excited and ground state neutral emission (NE). In this paper work is presented on the characterization of the various FE components and measurements relating FE to the fracture events and material properties involved. FE characteristics measured include total emission, time dependence relative to crack propagation, species of neutral and ionic components, energy of charged species, and time correlations between pairs of FE components. Experiments on fracture of epoxy, single fibers, fiber/epoxy strands, particulate filled epoxy, and multi-ply fiber/epoxy systems will be presented.

Dickinson, J. T.↗

Recent developments in water quality monitoring for Space Station reclaimed wastewaters

This paper discusses the recent developments in water quality monitoring for Space Station reclaimed wastewaters. A preprototype unit that contains an ultraviolet absorbance organic carbon monitor integrated with pH and conductivity sensors is presented. The preprototype has provisions for automated operation and is a reagentless flow-through system without any gas/liquid interfaces. The organic carbon monitor detects by utraviolet absorbance the organic impurities in reclaimed wastewater which may be correlated to the organic carbon content of the water. A comparison of the preprototype organic carbon detection values with actual total organic carbon measurements is presented. The electrolyte double junction concept for the pH sensor and fixed electrodes for both the pH and conductivity sensors are discussed. In addition, the development of a reagentless organic carbon analyzer that incorporates ultraviolet oxidation and infrared detection is presented. Detection sensitivities, hardware development, and operation are included.

Small, John W.↗

Possible identification of a cluster of galaxies at redshift z = 3.4

We report the possible detection of a cluster of 16 radio-quiet galaxies at z = 3.4, identified in the field around the optically thick absorption system toward Q0000-263 at z(sub abs) = 3.390. Two of them, a Lyman alpha emitter at z = 3.428 and the galaxy responsible for the absorption system, have redshifts spectroscopically confirmed. The other 14 galaxies identified using a multicolor imaging technique designed to detect sources in the redshift interval 3 approximately less than z approximately less than 3.5 which are characterized by a Lyman discontinuity in an otherwise flat spectrum, have broad-band spectral energy distributions identical to the two galaxies with known redshift. They are spatially distributed in two apparent clumps, around the damped absorber and the Lyman alpha galaxy, respectively. A clustering analysis excludes with 98.8% confidence that this association is a realization of a Poissonian distribution and confirms that the observed clumps are real. The implications are that the 16 galaxies are members of a cluster at z approximately equals 3.4, by far the most distant ever detected. An estimate of the mass bounded in stars of this cluster is 3 x 10(exp 12) solar mass (q(sub 0) = 0 and H(sub 0) = 50 km/s/Mpc throughout this Letter), while the total mass (baryonic + dark) is 6 x 10(exp 14) solar mass. We also estimate that at z = 3.4 the correlation length is 2.2 Mpc, which, compared to the present value of 11 Mpc, suggests that the clustering evolution is still close to the linear regime.

Giavalisco, Mauro↗