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At least 667 records · Page 37

Canonical and noncanonical Hamiltonian operator inference

Here, a method for the nonintrusive and structure-preserving model reduction of canonical and noncanonical Hamiltonian systems is presented. Based on the idea of operator inference, this technique is provably convergent and reduces to a straightforward linear solve given snapshot data and gray-box knowledge of the system Hamiltonian. Examples involving several hyperbolic partial differential equations show that the proposed method yields reduced models which, in addition to being accurate and stable with respect to the addition of basis modes, preserve conserved quantities well outside the range of their training data.

97 MATHEMATICS AND COMPUTING↗

Dielectric Properties and Oxidation Roasting of Molybdenite Concentrate by Using Microwave Energy at 2.45 GHz Frequency

Conversion of electromagnetic energy into heat depends largely on the dielectric properties of the material being treated. Therefore, determining the dielectric properties of molybdenite concentrate and its microwave power penetration depth in relation to a temperature increment at the commercial frequency of 2.45 GHz is necessary to design industrial microwave processing units. In this study, the dielectric constants increased as the temperature increased in the entire experimental range. The loss factor presented an opposite trend, except for 298 K to 373 K (25 °C to 100 °C) in which a cavity perturbation resonator was used. The plots of nonlinear surface fitting indicate that the increase in dielectric loss causes a considerable decrease in penetration depth, but the dielectric constants exert a small positive effect. The thermogravimetric analysis (TGA-DSC) of the molybdenite concentrate was carried out to track its thermal decomposition process, aim to a dielectric analysis during the microwave heating. MoO{sub 3} was prepared from molybdenite concentrate through oxidation roasting in a microwave heating system and a resistance furnace, respectively. The phase transitions and morphology evolutions during oxidation roasting were characterized through X-ray diffraction and scanning electron microscopy. Results show that microwave thermal technique can produce high-purity molybdenum trioxide.

36 MATERIALS SCIENCE↗

Role of Pairwise Reactions on the Synthesis of Li 0.3 La 0.57 TiO 3 and the Resulting Structure–Property Correlations

The performance of single-ion conductors is highly sensitive to the material’s defect chemistry. Tuning these defects is limited for solid-state reactions as they occur at particle–particle interfaces, which provide a complex evolving energy landscape for atomic rearrangement and product formation. In this report, we investigate the (1) order of addition and (2) lithium precursor decomposition temperature and their effect on the synthesis and grain boundary conductivity of the perovskite lithium lanthanum titanium oxide (LLTO). We use an intimately mixed sol–gel, a solid-state reaction of Li precursor + La 2 O 3 + TiO 2 , and Li precursor + amorphous La 0.57 TiO x as different chemical routes to change the way in which the elements are brought together. The results show that the perovskite can accommodate a wide range of Li deficiencies (upward of 50%) while maintaining the tetragonal LLTO structure, indicating that X-ray diffraction (XRD) is insufficient to fully characterize the chemical nature of the product (i.e., Li-deficient LLTO may behave differently than stoichiometric LLTO). Variations in the relative intensities of different reflections in XRD suggest variations in the La ordering within the crystal structure between synthesis methods. Furthermore, the choice of the precursor and the order of addition of the reactants lower the time required to form a pure phase. Density functional theory calculations of the formation energy of possible reaction intermediates support the hypothesis that a greater thermodynamic driving force to form LLTO leads to a greater LLTO yield. Here, the retention of lithium is correlated with the thermal decomposition temperature of the Li precursor and the starting material mixing strategy. Taking the results together suggests that cations that share a site with Li should be mixed early to avoid ordering. Such cation ordering inhibits Li motion, leading to higher Li ion resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Image wavelet decomposition and applications

The general problem of computer vision has been investigated for more that 20 years and is still one of the most challenging fields in artificial intelligence. Indeed, taking a look at the human visual system can give us an idea of the complexity of any solution to the problem of visual recognition. This general task can be decomposed into a whole hierarchy of problems ranging from pixel processing to high level segmentation and complex objects recognition. Contrasting an image at different representations provides useful information such as edges. An example of low level signal and image processing using the theory of wavelets is introduced which provides the basis for multiresolution representation. Like the human brain, we use a multiorientation process which detects features independently in different orientation sectors. So, images of the same orientation but of different resolutions are contrasted to gather information about an image. An interesting image representation using energy zero crossings is developed. This representation is shown to be experimentally complete and leads to some higher level applications such as edge and corner finding, which in turn provides two basic steps to image segmentation. The possibilities of feedback between different levels of processing are also discussed.

Treil, N.↗

Flow structures of the cross-flow over a five-layer helically coiled steam generator geometry

The helically-coiled heat exchanger (HCSG) offers advantages over straight tubes such as compactness in geometry, increased heat transfer coefficients, and capability to absorb thermal expansion. In this study, the time-resolved velocity field data of shell-side crossflow over a five-layer helically coiled steam generator geometry was obtained using Particle Image Velocimetry (PIV) between adjacent rods in four regions with up to 5000 frames per second (5 kHz) at approximately Re u = 3600. The slant rod bundle created different flow patterns in different regions. Proper Orthogonal Decomposition (POD) revealed high-energy-mode flow structures. Due to the confined flow channel geometry, the large flow structures were not advected resulting in no strong POD mode paring. Continuous Wavelet Transform (CWT) visualized the characteristics of flow fluctuation in time and frequency domain simultaneously, which ranged in Strouhal number, S u , between 0.03 and 1.17. In the wake regions of the rods, flows changed in both pattern and magnitude over time. Once a pattern formed, it continued for relatively shorter than straight tube arrays, before changing the pattern again. The histograms of the POD time coefficients presented this multimodal flow characteristics. The current study focuses more on whole flow field analyses in the selected regions rather than local point-wise analyses. Finally, this study revealed that various Strouhal numbers can exist in the helically coiled heat exchanger geometry, which was not observed in straight tube arrays. In particular, Strouhal numbers smaller than 0.1 do not seem to be caused by vortex shedding but seem to be the result of the combination of complex geometry and possible multimodal trends. Based on the current observation, further works would involve intensive instantaneous point-wise analyses on the interactions between important locations such as separation points, stagnation points, shear layers, etc.

42 ENGINEERING↗

A high-order numerical algorithm for DNS of low-Mach-number reactive flows with detailed chemistry and quasi-spectral accuracy

A novel and efficient algorithm is presented in this paper to deal with DNS of turbulent reacting flows under the low-Mach-number assumption, with detailed chemistry and a quasi-spectral accuracy. The temporal integration of the equations relies on an operating-split strategy, where chemical reactions are solved implicitly with a stiff solver and the convection-diffusion operators are solved with a Runge-Kutta-Chebyshev method. The spatial discretisation is performed with high-order compact schemes, and a FFT based constant-coefficient spectral solver is employed to solve a variable-coefficient Poisson equation. The numerical implementation takes advantage of the 2DECOMP&FFT libraries developed by, which are based on a pencil decomposition method of the domain and are proven to be computationally very efficient. An enhanced pressure-correction method is proposed to speed up the achievement of machine precision accuracy. It is demonstrated that a second-order accuracy is reached in time, while the spatial accuracy ranges from fourth-order to sixth-order depending on the set of imposed boundary conditions. In conclusion, the software developed to implement the present algorithm is called HOLOMAC, and its numerical efficiency opens the way to deal with DNS of reacting flows to understand complex turbulent and chemical phenomena in flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct synthesis and characterization of mixed-valent Li 0.5$-$δ CoPO 4 , a Li-deficient derivative of the Cmcm polymorph of LiCoPO 4

While the majority of research activities on LiCoPO 4 is focussed on the thermodynamically stable olivine-type Pnma polymorph, the metastable Pna 2 1 and Cmcm modifications have recently attracted considerable attention due to their interesting material properties. In this study, we present the first Li-deficient structural derivative of the Cmcm modification with the nominal composition Li 0.5–δ CoPO 4 . As opposed to the substoichiometric olivine ( Pnma ) phases Li x CoPO 4 (x = 0; 2/3), which are exclusively accessible by electrochemical or chemical Li extraction techniques, this is also the first time that a direct soft-chemical synthesis route towards a Li x CoPO 4 -type material is accomplished. X-ray and neutron diffraction studies indicate that Cmcm -type Li 0.5–δ CoPO 4 shows vacancies on both the Li and Co sites, whereas X-ray absorption spectra demonstrate that the structure features heterovalent Co ions (+2/+3) to compensate for the Li deficit. Magnetic measurements reveal a long-range antiferromagnetic order below 10.5 K. A thorough investigation of the thermal stability using thermogravimetric analysis, differential scanning calorimetry, and temperature-dependent in situ X-ray powder diffraction demonstrates that Li 0.5–δ CoPO 4 is metastable and exhibits a complex, multi-step thermal decomposition mechanism. In the first step at 394 °C, it decomposes to α-Co 2 P 2 O 7 ( P 2 1 /c) and LiCoPO 4 ( Cmcm ) upon O 2 release. The LiCoPO 4 ( Cmcm ) intermediate is then irreversibly transformed to olivine-type LiCoPO 4 (Pnma) at 686 °C. Furthermore, the material properties of Li 0.5–δ CoPO 4 are further compared to the fully lithiated, isostructural LiCoPO 4 ( Cmcm ) phase, for which an improved structure solution as well as Co L 2,3 -edge X-ray absorption spectra are reported for the first time.

36 MATERIALS SCIENCE↗

The absorption of p-modes by sunspots - Variations with degree and order

A spherical harmonic decomposition of the p-modes into inward and outward propagating waves is employed to investigate the absorption of solar p-modes by an isolated sunspot. The absorption coefficient (averaged over frequency and azimuthal order) is found to increase with increasing horizontal wavenumber k over the range 0-0.8/Mm. For larger horizontal wavenumbers, in the range 0.8-1.5/Mm, the absorption coefficient decreases with increasing k. The absorption along each individual p-mode ridge tends to peak at an intermediate value of the spherical harmonic degree in the range 200-400. The highest absorption is found along the p(1) ridge, and the absorption decreases with increasing radial order.

Bogdan, Thomas J.↗

Search for anisotropic gravitational-wave backgrounds using data from Advanced LIGO and Advanced Virgo's first three observing runs

We report results from searches for anisotropic stochastic gravitational-wave backgrounds using data from the first three observing runs of the Advanced LIGO and Advanced Virgo detectors. For the first time, we include Virgo data in our analysis and run our search with a new efficient pipeline called PyStochon data folded over one sidereal day. We use gravitational-wave radiometry(broadband and narrow band) to produce sky maps of stochastic gravitational-wave backgrounds and to search for gravitational waves from point sources. A spherical harmonic decomposition method is employed to look for gravitational-wave emission from spatially-extended sources. Neither technique found evidence of gravitational-wave signals. Hence we derive 95% confidence-level upper limit sky maps on the gravitational-wave energy flux from broadband point sources, ranging from F(α,Θ) < (0.013−7.6)×10^(−8)erg/sq. cm s Hz,and on the (normalized) gravitational-wave energy density spectrum from extended sources, ranging from Ω(α,Θ) < (0.57−9.3)×10^(−9) per sr, depending on direction (Θ) and spectral index (α). These limits improve upon previous limits by factors of 2.9−3.5. We also set 95% confidence level upper limits on the frequency-dependent strain amplitudes of quasimonochromatic gravitational waves coming from three interesting targets, Scorpius X-1, SN1987A and the Galactic Center, with best upper limits range fromh(0) < (1.7−2.1)×10^(−25), a factor of ≥ 2.0 improvement compared to previous stochastic radiometer searches.

R. Abbott↗

Perspectives on Quenching and Tempering 4340 Steel

Steels are ubiquitous due to their affordability and the landscape of useful properties that can be generated for engineering applications. But to further expand the performance envelope, one must be able to understand and control microstructure development by alloying and processing. In this paper we use multiscale, advanced characterization to better understand the structural and chemical evolution of AISI 4340 steel after quenching and tempering (Q&T), including the role of quench rate and short-time, isothermal tempering below 573 K (300 °C), with an emphasis on carbide formation. We compare the microstructure and/or property changes produced by conventional tempering to those produced by higher temperature, short-time “rapid” tempering. We underscore that no single characterization technique can fully capture the subtle microstructure changes like carbon redistribution, transition carbide and/or cementite formation, and retained austenite decomposition that occur during Q&T. Only the use of multiple techniques begins to unravel these complexities. After controlled fast or slow quenching, η transition carbides clearly exist in the microstructure, likely associated with autotempering of this high martensite start temperature (Ms) steel. Isothermal tempering below 598 K (325 °C) results in the relief of carbon supersaturation in the martensite, primarily by the formation of η transition carbides that exhibit a range of carbon levels, seemingly without substitutional element partitioning between the carbide and matrix phases. Hägg transition carbide is present between 300 °C and 325 °C. After conventional tempering at or above 598 K (325 °C) for 2 h, cementite is predominant, but small amounts of cementite are also present in other conditions, even after quenching. Previous work has indicated that silicon (Si) and substitutional elements partition between the cementite, which initially forms under paraequilibrium conditions, and the matrix. Phosphorous (P) may also be preferentially located at cementite/matrix interfaces after high temperature tempering. Slower quench rates result in greater amounts of retained austenite compared to those after fast quenching, which we attribute to increased austenite stability resulting from “autopartitioning”. Rapid, high temperature tempering is also found to diminish tempered martensite embrittlement (TME) believed to be associated with the extent of austenite decomposition, resulting in mechanical properties not attainable by conventional tempering, which may have important implications with respect to industrial heat treatment processes like induction tempering. Controlling the amount and stability of retained austenite is not only relevant to the properties of Q&T steels, but also next-generation advanced high strength steels (AHSS) with austenite/martensite mixtures.

36 MATERIALS SCIENCE↗

The reactions of CCl2FO2 with NO and NO2 and the thermal decomposition of CCl2FO2NO2

CCl2FO2 radicals are produced in the stratosphere from the oxidation of CCl2F radicals produced from the photodissociation of CCl3F. The reactions of CCl2FO2 with NO and NO2 were studied by steady state photolysis at 1 atm and 286-305 K. The reactions were CCl2FO2 + NO yields CCl2FO + NO2 and CCl2FO2 + NO2 (+M) yields CCl2FO2NO2 (+M) with k3/k4 = 0.58 plus or minus 0.10 over this temperature range.

Simonaitis, R.↗

Temperature sensitivity of extracellular enzymes differs with peat depth but not with season in an ombrotrophic bog

Peatlands contain a large portion of Earth's terrestrial soil organic matter in part due to a reduction in decomposition rates. Organic matter decomposition is initially mediated by extracellular enzyme activity, which is in turn controlled by temperature, moisture, and substrate availability; and all are subject to seasonal variation. As depth increases in peatlands, temperature variability and labile carbon inputs decrease. We hypothesized that the more stable recalcitrant subsurface would contain a smaller less diverse enzyme pool, that is better adapted to a narrow temperature range. Thus temperature dependence would be diminished at depth compared to superficial peat. Potential enzyme activity rates were determined across seasons and with depth in peat samples collected from the Marcell Experimental Forest in northern Minnesota, USA. The temperature dependence, assessed by activation energy, was quantified for three hydrolytic enzymes involved in nutrient cycling at up to 15 temperature points ranging from 2 °C to 65 °C. Potential enzyme activity decreased with peat depth as expected and corresponded with changes in peat composition and microbial biomass from the acrotelm to the catotelm. In an environmentally relevant temperature range (2–23 °C), activation energy decreased with depth for β-glucosidase as predicted and leucine amino peptidase activation energy was the lowest of all enzymes. Stable temperatures at depth appear to result in a microbial community containing enzymes that have lower sensitivity to temperature increases. Surprisingly, there was no significant seasonal effect on enzyme temperature dependence observed in our study. Based on these results, and without shifts in microbial community composition, warming of peat could result in increased carbon and phosphorus cycling at the surface but little change at depth. As a result, differences in enzyme temperature sensitivity suggest nitrogen cycling could remain constant with warming, potentially resulting in proteolytic nitrogen cycling being decoupled from carbon and phosphorus cycling.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA

Molecular dynamics simulation is a powerful tool to simulate and analyze complex physical processes and phenomena at atomic characteristic for predicting the natural time-evolution of a system of atoms. Precise simulation of physical processes has strong requirements both in the simulation size and computing timescale. Therefore, finding available computing resources is crucial to accelerate computation. However, a tremendous computational resource (GPGPU) are recently being utilized for general purpose computing due to its high performance of floating-point arithmetic operation, wide memory bandwidth and enhanced programmability. As for the most time-consuming component in MD simulation calculation during the case of studying liquid metal solidification processes, this paper presents a fine-grained spatial decomposition method to accelerate the computation of update of neighbor lists and interaction force calculation by take advantage of modern graphics processors units (GPU), enlarging the scale of the simulation system to a simulation system involving 10 000 000 atoms. In addition, a number of evaluations and tests, ranging from executions on different precision enabled-CUDA versions, over various types of GPU (NVIDIA 480GTX, 580GTX and M2050) to CPU clusters with different number of CPU cores are discussed. The experimental results demonstrate that GPU-based calculations are typically 9∼11 times faster than the corresponding sequential execution and approximately 1.5∼2 times faster than 16 CPU cores clusters implementations. On the basis of the simulated results, the comparisons between the theoretical results and the experimental ones are executed, and the good agreement between the two and more complete and larger cluster structures in the actual macroscopic materials are observed. Moreover, different nucleation and evolution mechanism of nano-clusters and nano-crystals formed in the processes of metal solidification is observed with large-sized system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microencapsulation of bio-based phase change materials with silica coated inorganic shell for thermal energy storage

This study investigates the use of cenospheres to encapsulate a low-cost, bio-based phase change material (PCM) derived from refined edible vegetable oil. Chemical etching was applied on the cenospheres to create holes through which melted PCM was loaded to produce a PCM microcapsule. Subsequently, a silica-based coating was applied to seal the perforations and prevent leakage of PCM from the microcapsule. Microstructural, chemical compatibility, thermal, and leakage properties of the produced silica coated PCM microcapsule (SCPCM) were assessed. No leakage was found for this new microcapsule, and higher thermal stability and conductivity were noted. Thermal decomposition of the PCM in SCPCM was delayed by about 16 degrees C attributable to the silica coating. Additionally, an enhanced compressive strength performance was achieved at 10 vol% of sand replacement with SCPCM. 20-30 vol% replacement of sand with cenosphere microcapsules seems to be the optimal range for reasonable compressive strength. The workability of the mortar incorporated with SCPCM decreased when the replacement level increased to more than 30 vol% due to the hydrophilic nature of the silica deposit. This study has demonstrated the potential of cenospheres as inorganic shell for PCMs and the potential for incorporation of SCPCM into construction materials for thermal energy storage (TES).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Study on optical temperature sensing properties of β-NaYF4:Tm3+/Yb3+ nanoparticles

Highlights: • The sensitivity is higher than previous reported other rare-earth doped materials. • The maximum sensitivity of the samples is 2103.67/T{sup 2}. • The FIR is linear with excitation current (1.2–2.0 A). - Abstract: As an optical temperature sensor, rare earth ions (Tm{sup 3+}/Yb{sup 3+}) co-doped β-NaYF{sub 4} upconversion nanoparticles (UCNPs) were synthesized via a thermal decomposition method. Fluorescence intensity ratio (FIR) between the 700 nm ({sup 3}F{sub 2,3}→{sup 3}H{sub 6}) and 800 nm ({sup 3}H{sub 4}→{sup 3}H{sub 6}) corresponding to the emission spectra of Tm{sup 3+} was studied in the temperature range of 300–498 K under 980 nm excitation as a function of optical thermometry. It was found that the temperature sensing sensitivity of Tm{sup 3+}/Yb{sup 3+} co-doped β-NaYF{sub 4} UCNPs was higher than that of other rare-earth doped materials which were reported previously by using FIR technique in terms of sensitivity. β-NaYF{sub 4}:Tm{sup 3+}/Yb{sup 3+} UCNPs were promising to be a temperature sensor with the high sensitivity and resolution, especially with the superior property of well separated emission bands (700 nm and 800 nm).

36 MATERIALS SCIENCE↗

A Scalable Solution Framework for Stochastic Transmission and Generation Planning Problems. Draft

Current commercial software tools for transmission and generation investment planning have limited stochastic modeling capabilities. Because of this limitation, electric power utilities generally rely on scenario planning heuristics to identify potentially robust and cost effective investment plans for a broad range of system, economic, and policy conditions. Several research studies have shown that stochastic models perform significantly better than deterministic or heuristic approaches, in terms of overall costs. However, there is a lack of practical solution approaches to solve such models. In this paper we propose a scalable decomposition algorithm to solve stochastic transmission and generation planning problems, respectively considering discrete and continuous decision variables for transmission and generation investments. Given stochasticity restricted to loads and wind, solar, and hydro power output, we develop a simple scenario reduction framework based on a clustering algorithm, to yield a more tractable model. The resulting stochastic optimization model is decomposed on a scenario basis and solved using a variant of the Progressive Hedging (PH) algorithm. We perform numerical experiments using a 240-bus network representation of the Western Electricity Coordinating Council in the US. Although convergence of PH to an optimal solution is not guaranteed for mixed-integer linear optimization models, we find that it is possible to obtain solutions with acceptable optimality gaps for practical applications. Our numerical simulations are performed both on a commodity workstation and on a high-performance cluster. The results indicate that large-scale problems can be solved to a high degree of accuracy in at most two hours of wall clock time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The Active Optics System on the Vera C. Rubin Observatory: Optimal Control of Degeneracy among the Large Number of Degrees of Freedom

Abstract The Vera C. Rubin Observatory is a unique facility for survey astronomy that will soon be commissioned and begin operations. Crucial to many of its scientific goals is the achievement of sustained high image quality, limited only by the seeing at the site. This will be maintained through an active optics system that controls optical element misalignments and corrects mirror figure error to minimize aberrations caused by both thermal and gravitational effects. However, the large number of adjustment degrees of freedom available on the Rubin Observatory introduces a range of degeneracies, including many that are induced by noise due to imperfect measurement of the wave-front errors. We present a structured methodology for identifying these degeneracies through an analysis of image noise level. We also present a novel scaling strategy based on truncated singular value decomposition that mitigates the degeneracy and optimally distributes the adjustment over the available degrees of freedom. Our approach ensures the attainment of optimal image quality, while avoiding excursions around the noise-induced subspace of degeneracies, marking a significant improvement over the previous techniques adopted for Rubin, which were based on an optimal integral controller. This new approach is likely to also yield significant benefits for all telescopes that incorporate large numbers of degrees of freedom of adjustment.

79 ASTRONOMY AND ASTROPHYSICS↗