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At least 883 records · Page 49

Multi-regime mixing modeling for local extinction and re-ignition in turbulent non-premixed flame by using LES/FDF method

Local extinction and re-ignition occur in turbulent non-premixed combustion when the Damköhler number is not large enough and the combustion is not fully mixing controlled. The occurrence of local extinction introduces locally extinguished flame holes followed by a premixed flame propagation toward the hole center to potentially reignite the flame. The co-existence of the non-premixed and premixed combustion regimes complicates the modeling since traditional combustion models are mostly for a single regime. In this work, we examine the effect of multi-regime mixing modeling in the transported filtered density function (FDF) method on the predictions of local extinction and reignition. Predictions of local extinction and reignition remain a challenge for the FDF method despite the progress made in the past. To account for the multi-regime combustion, two different mixing timescale models for non-premixed and premixed combustion are combined. A flame index based on the gradients of fuel and oxidizer is used to define a weighting factor to blend the two mixing timescale models. A turbulent jet non-premixed flame with substantial local extinction, the Sydney piloted jet flame L, is adopted as a test case to examine the performance of the multi-regime model in large-eddy simulation/FDF modeling. It is found that the traditional non-premixed mixing timescale model when combined with the modified Curl mixing leads to global extinction for the Sydney flame L without the presence of the premixed combustion regime. After accounting for the multi-regime combustion with proper detection of the different combustion regimes, the predictions for the flame statistics and the amount of local extinction are significantly improved. Furthermore, it suggests the need of including multi-regime combustion for the predictions of local extinction and re-ignition in turbulent non-premixed combustion configurations.

42 ENGINEERING↗

WE-AB-BRB-11: Portable Fast Neutron and Photon Dose Meter

Purpose: To develop an instrument for measuring neutron and photon dose rates from mixed fields with a single device. Methods: Stilbene organic scintillators can be used to detect fast neutrons and photons. Stilbene was used to measure emission from mixed particle sources californium-252 (Cf-252) and plutonium-beryllium (PuBe). Many source detector configurations were used, along with varying amounts of shielding. Collected spectra were analyzed using pulse shape discrimination software, to separate neutron and photon interactions. With a measured light output to energy relationship the pulse height spectrum was converted to energy deposited in the detector. Energy deposited was converted to dose with a variety of standard dose factors, for comparison to current methods. For validation, all measurements and processing was repeated using an EJ-309 liquid scintillator detector. Dose rates were also measured in the same configuration with commercially available dose meters for further validation. Results: Measurements of dose rates will show agreement across all methods. Higher accuracy of pulse shape discrimination at lower energies with stilbene leads to more accurate measurement of neutron and photon deposited dose. In strong fields of mixed particles discrimination can be performed well at a very low energy threshold. This shows accurate dose measurements over a large range of incident particle energy. Conclusion: Stilbene shows promise as a material for dose rate measurements due to its strong ability for separating neutrons and photon pulses and agreement with current methods. A dual particle dose meter would simplify methods which are currently limited to the measurement of only one particle type. Future work will investigate the use of a silicon photomultiplier to reduce the size and required voltage of the assembly, for practical use as a handheld survey meter, room monitor, or phantom installation. Funding From the United States Department of Energy and the National Nuclear Security Administration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Low-energy electronic structure of perovskite and Ruddlesden-Popper semiconductors in the Ba-Zr-S system probed by bond-selective polarized x-ray absorption spectroscopy, infrared reflectivity, and Raman scattering

Chalcogenides in perovskite and the related layered Ruddlesden-Popper crystal structures ( chalcogenide perovskites for brevity) are an exciting family of semiconductors but remain experimentally little studied. Chalcogenide perovskites share crystal structures and some physical properties with ionic compounds such as oxide and halide perovskites, but the metal-chalcogen bonds responsible for semiconducting behavior are substantially more covalent than in these more-studied perovskites. In this study, we use complementary experimental and theoretical methods to study how the mixed ionic-covalent Zr-S bonds support the electronic structure and physical properties of perovskite BaZrS 3 and Ruddlesden-Popper Ba 3 Zr 2 S 7 . We apply theoretical methods to assign features of experimentally measured x-ray absorption spectroscopy (XAS) to particular orbital transitions, enabling a clear physical interpretation of angle-dependent, polarized XAS data measured on single-crystal samples, and an atomistic view of the covalent bonding network that facilitates charge transport. Polarized Raman measurements identify signatures of crystalline anisotropy in Ba 3 Zr 2 S 7 and enable the first assignments of mode symmetry in this material. Infrared reflectivity reveals electronic transport properties that augur well for the use of chalcogenide perovskites in optoelectronic and energy-conversion technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Insights into determining pore size properties of ultrafiltration membranes

The selectivity of porous membranes is often characterized using solute rejection tests, where membranes are challenged with dilute aqueous solutions of neutral solutes at operating conditions that minimize concentration polarization and fouling. In single solute tests, a membrane is challenged with one molecular weight (MW) solute at a time from low to high MW. Since single solute methods are time-intensive, mixed solute tests have become more common, where a mixture of several MW solutes challenges a membrane at once. However, the presence of large solutes in a mixture increases the rejection of smaller solutes. Furthermore, there are no universally accepted operating conditions or standard methods used by membrane manufacturers or researchers for the experiments, leading to difficulty in pore size and pore characteristic comparisons. In this paper, commercial ultrafiltration membranes were challenged with single and mixed solute polyethylene glycol (PEG) and dextran aqueous solutions. First, rejection values determined using total organic carbon (TOC) and high-performance liquid chromatography (HPLC) from single solute filtration experiments are compared. Differences in rejection curves obtained by the two techniques are attributed to solute polydispersity. Mixed solute filtration experiments with binary mixtures of solutes showcased co-solute interactions, which increase with both the size and weight percent of large solute in the mixture. Mixed solute filtration experiments at varying operating conditions (i.e., stir speed and flux) were conducted to determine operating conditions that mitigate co-solute interactions. Stir speed had a minimal effect on co-solute interactions. In contrast, low flux conditions can help minimize co-solute interactions, leading to pore size distributions that closely resemble results observed in single solute filtration using narrowly dispersed solutes. Additionally, at low flux conditions, the predicted membrane pore size distributions utilizing mixed solute experiments with PEG and dextran were similar.

36 MATERIALS SCIENCE↗

A Validation Study of the Compressible Rayleigh–Taylor Instability Comparing the Ares and Miranda Codes

In this paper, the compressible Rayleigh–Taylor (RT) instability is studied by performing a suite of large eddy simulations (LES) using the Miranda and Ares codes. A grid convergence study is carried out for each of these computational methods, and the convergence properties of integral mixing diagnostics and late-time spectra are established. A comparison between the methods is made using the data from the highest resolution simulations in order to validate the Ares hydro scheme. We find that the integral mixing measures, which capture the global properties of the RT instability, show good agreement between the two codes at this resolution. The late-time turbulent kinetic energy and mass fraction spectra roughly follow a Kolmogorov spectrum, and drop off as k approaches the Nyquist wave number of each simulation. The spectra from the highest resolution Miranda simulation follow a Kolmogorov spectrum for longer than the corresponding spectra from the Ares simulation, and have a more abrupt drop off at high wave numbers. The growth rate is determined to be between around 0.03 and 0.05 at late times; however, it has not fully converged by the end of the simulation. Finally, we study the transition from direct numerical simulation (DNS) to LES. The highest resolution simulations become LES at around t/τ ≃ 1.5. Finally, to have a fully resolved DNS through the end of our simulations, the grid spacing must be 3.6 (3.1) times finer than our highest resolution mesh when using Miranda (Ares).

42 ENGINEERING↗

Oceanic upper mixed layer depth determination by the use of satellite data

A method has been developed to determine the oceanic daily mean mixed layer depth from satellite observations and a mixed layer thermal inertia (MLTI) model. The algorithms were developed to use remotely-sensed values of sea surface temperature, albedo, and surface wind speeds to calculate the thermal inertia and to predict changes in subsurface diurnal mixed layer depth. The MLTI model, based on a mixed layer model of the upper ocean, has been used to simulate the diurnal mixing process and thermal inertia distribution in the Sargasso Sea around 34 deg N, 70 deg W. Sea surface temperature and albedo have been obtained from the NOAA7-AVHRR images. Surface wind speeds have been derived from the Scanning Multichannel Microwave Radiometer (SMMR) aboard Nimbus 7. Image processing was performed for images gathered between June and July 1982. The daily mean mixed layer depths predicted by the MLTI model agree well with data gathered at the LOTUS mooring located in the Sargasso Sea. This suggests that vertical mixing is the dominant physical process that controls the thermal inertia distribution in the midocean, far from major current systems, and that remote sensing is a promising tool to study such upper ocean processes.

Yan, Xiao-Hai↗

Atmospheric Boundary Layer Classification With Doppler Lidar

We present a method using Doppler lidar data for identifying the main sources of turbulent mixing within the atmospheric boundary layer. The method identifies the presence of turbulence and then assigns a turbulent source by combining several lidar quantities: attenuated backscatter coefficient, vertical velocity skewness, dissipation rate of turbulent kinetic energy, and vector wind shear. Both buoyancy-driven and shear-driven situations are identified, and the method operates in both clear-sky and cloud-topped conditions, with some reservations in precipitation. To capture the full seasonal cycle, the classification method was applied to more than 1 year of data from two sites, Hyytiälä, Finland, and Jülich, Germany. Analysis showed seasonal variation in the diurnal cycle at both sites; a clear diurnal cycle was observed in spring, summer, and autumn seasons, but due to their respective latitudes, a weaker cycle in winter at Jülich, and almost non-existent at Hyytiälä. Additionally, there are significant contributions from sources other than convective mixing, with cloud-driven mixing being observed even within the first 500 m above ground. Also evident is the considerable amount of nocturnal mixing within the lowest 500 m at both sites, especially during the winter. The presence of a low-level jet was often detected when sources of nocturnal mixing were diagnosed as wind shear. The classification scheme and the climatology extracted from the classification provide insight into the processes responsible for mixing within the atmospheric boundary layer, how variable in space and time these can be, and how they vary with location.

54 ENVIRONMENTAL SCIENCES↗

SAIGE-GPU: accelerating genome- and phenome-wide association studies using GPUs

Genome-wide association studies (GWAS) at biobank scale are computationally intensive, especially for admixed populations requiring robust statistical models. SAIGE is a widely used method for generalized linear mixed-model GWAS but is limited by its CPU-based implementation, making phenome-wide association studies impractical for many research groups. We developed SAIGE-GPU, a GPU-accelerated version of SAIGE that replaces CPU-intensive matrix operations with GPU-optimized kernels. The core innovation is distributing genetic relationship matrix calculations across GPUs and communication layers. Applied to 2068 phenotypes from 635 969 participants in the Million Veteran Program, including diverse and admixed populations, SAIGE-GPU achieved a 5-fold speedup in mixed model fitting on supercomputing infrastructure and cloud platforms. We further optimized the variant association testing step through multi-core and multi-trait parallelization. Deployed on Google Cloud Platform and Azure, the method provided substantial cost and time savings. Source code and binaries are available for download at https://github.com/saigegit/SAIGE/tree/SAIGE-GPU-1.3.3. A code snapshot is archived at Zenodo for reproducibility (DOI: [10.5281/zenodo.17642591]). SAIGE-GPU is available in a containerized format for use across HPC and cloud environments and is implemented in R/C++ and runs on Linux systems.

Rodriguez, Alex [Argonne National Laboratory (ANL)↗

Improving cellulose attribution by selectively removing yeast glucans from grain fermentation intermediates

Abstract This article presents an industry-relevant method for quantifying cellulose in mixed substrate samples. We built upon the cellulosic glucan measurement proposed by Sluiter et al. (2021) to investigate significant cellulose loss under cold caustic conditions, which has hindered the establishment of an industrially relevant method. To overcome this issue, we used dimethyl sulfoxide (DMSO) as an alternative solvent, which avoids mercerization reactions (Budtova and Navard 2015) but may leave some resistant starch in the sample. Treatment via an enzyme mixture removed starch and conformed to US Environmental Protection Agency (EPA) guidance on cellulose measurement by establishing quantitative de-starching via nuclear magnetic resonance (EPA 2022). The selective removal of yeast beta-glucan was accomplished using a commercially available Zymolyase. Our results demonstrated excellent reproducibility, with coefficients of variance of 7.14% or less, when measuring cellulose in low cellulose content samples. The method was tested on relevant lab and plant samples, showing an average 0.9% ethanol derived from the conversion of cellulose when cellulase was added to the process and zero response when no cellulase was added. These findings indicate that a cellulose method using DMSO and pullulanase provides a complete and accurate view of cellulose content, composition, and conversion in industrial fermentation processes.

Sluiter, Justin [National Renewable Energy Laborat↗

Physical Drivers of Emission-line Diversity of SDSS Seyfert 2s and LINERs after Removal of Contributions from Star Formation

Ionization sources other than H ιι regions give rise to the right-hand branch in the standard ([N ιι]) BPT diagram, populated by Seyfert 2s and LINERs. However, because the majority of Seyfert/LINER hosts are star-forming (SF), H ιι regions contaminate the observed lines to some extent, making it unclear if the position along the branch is merely due to various degrees of mixing between pure Seyferts/LINERs and SF, or whether it reflects the intrinsic diversity of Seyfert/LINER ionizing sources. In this study, we empirically remove SF contributions in ~100,000 Seyferts/LINERs from SDSS using the doppelganger method. Here, we find that mixing is not the principal cause of the extended morphology of the observed branch. Rather, Seyferts/LINERs intrinsically have a wide range of line ratios. Variations in ionization parameter and metallicity can account for much of the diversity of Seyfert/LINER line ratios, but the hardness of the ionization field also varies significantly. Furthermore, our k -means classification on seven decontaminated emission lines reveals that LINERs are made up of two populations, which we call soft and hard LINERs. The Seyfert 2s differ from both types of LINERs primarily by higher ionization parameter, whereas the two LINER types mainly differ from each other (and from star-forming regions) in the hardness of the radiation field. We confirm that the [N ιι] BPT diagram more efficiently identifies LINERs than [S ιι] and [O ι] diagnostics, because in the latter many LINERs, especially soft ones, occupy the same location as pure starformers, even after the SF has been removed from LINER emission.

79 ASTRONOMY AND ASTROPHYSICS↗

Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors

We investigate a laser direct-write method to synthesize and deposit metastable, mixed transition metal oxides and evaluate their performance as oxygen evolution reaction catalysts. This laser processing method enabled the rapid synthesis of diverse heterogeneous alloy and oxide catalysts directly from cost-effective solution precursors, including catalysts with a high density of nanocrystalline metal alloy inclusions within an amorphous oxide matrix. The nanoscale heterogenous structures of the synthesized catalysts were consistent with reactive force-field Monte Carlo calculations. By evaluating the impact of varying transition metal oxide composition ratios, we created a stable Fe 0.63 Co 0.19 Ni 0.18 O x /C catalyst with a Tafel slope of 38.23 mV dec -1 and overpotential of 247 mV, a performance similar to that of IrO 2 . Synthesized Fe 0.63 Co 0.19 Ni 0.18 O x /C and Fe 0.14 Co 0.46 Ni 0.40 O x /C catalysts were experimentally compared in terms of catalytic performance and structural characteristics to determine that higher iron content and a less crystalline structure in the secondary matrix decreases the charge transfer resistance and thus is beneficial for electrocatalytic activity. Furthermore, this conclusion is supported by density-functional theory calculations showing distorted active sites in ternary metal catalysts are key for lowering overpotentials for the oxygen evolution reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A method of improving sensitivity of carbon/oxygen well logging for low porosity formation

Carbon/Oxygen (C/O) spectral logging technique has been widely used to determine residual oil saturation and the evaluation of water flooded layer. In order to improve the sensitivity of the technique for low – porosity formation, Gaussian and linear models are applied to fit the peaks of measured spectra to obtain the characteristic coefficients. Standard spectra of carbon and oxygen are combined to establish a new carbon /oxygen value calculation method, and the robustness of the new method is cross – validated with known mixed gamma ray spectrum. Formation models for different porosities and saturations are built using Monte Carlo method. The responses of carbon/oxygen which are calculated by conventional energy window method, and the new method is applied to oil saturation under low porosity conditions. The results show the new method can reduce the effects of gamma rays contaminated by the interaction between neutrons and other elements on carbon/oxygen ratio, and therefore can significantly improve the response sensitivity of carbon/oxygen well logging to oil saturation. The new method improves greatly carbon/oxygen well logging in low porosity conditions.

02 PETROLEUM↗

Near-field turbulence properties of single- and two-stream plane mixing layers

Detailed mean-flow and turbulence measurements have been made in the near-field of two plane mixing layers in air with a maximum velocity of 21 m/s. The experimental rig enabled mixing layers of velocity ratios 0 and 0.46 to be generated simultaneously. Cases with both tripped and untripped initial boundary layers were studied. In all cases, it was found that the two-stream layer developed to the self-preserving state in a distance much shorter than the single-stream layer which followed accepted criteria for the development distance. The asymptotic levels of the turbulence quantities in the two-stream layer, and the development of the single-stream layer showed agreement with existing data. The results suggest that the two-stream mixing layer should provide a better test case for the development of turbulence models and calculation methods than the single-stream mixing layer.

Mehta, R. D.↗

A novel process for separation of hazardous poly(vinyl chloride) from mixed plastic wastes by froth flotation

Highlights: • A novel method was proposed for separation of PVC by froth flotation. • Calcium hypochlorite treatment improves selectively surface wettablity. • Mechanism of surface treatment was examined by SEM, FTIR and XPS. •Binary plastics with different particle sizes were separated effectively. • Separation of PVC from mixed plastic wastes was obtained. - Abstract: A novel method, calcium hypochlorite (CHC) treatment, was proposed for separation of hazardous poly(vinyl chloride) (PVC) plastic from mixed plastic wastes (MPWs) by froth flotation. Flotation behavior of single plastic indicates that PVC can be separated from poly(ethylene terephthalate) (PET), poly(acrylonitrile-co-butadiene-co-styrene) (ABS), polystyrene (PS), polycarbonate (PC) and poly(methyl methacrylate) (PMMA) by froth flotation combined with CHC treatment. Mechanism of CHC treatment was examined by contact angle measurement, scanning electron microscopy, Fourier transform infrared and X-ray photoelectron spectroscopy. Under the optimum conditions, separation of PVC from binary plastics with different particle sizes is achieved efficiently. The purity of PC, ABS, PMMA, PS and PET is greater than 96.8%, 98.5%, 98.8%, 97.4% and 96.3%, respectively. Separation of PVC from multi-plastics was further conducted by two-stage flotation. PVC can be separated efficiently from MPWs with residue content of 0.37%. Additionally, reusing CHC solution is practical. This work indicates that separation of hazardous PVC from MPWs is effective by froth flotation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Performance of methods for SARS-CoV-2 variant detection and abundance estimation within mixed population samples

The accurate identification of SARS-CoV-2 (SC2) variants and estimation of their abundance in mixed population samples (e.g., air or wastewater) is imperative for successful surveillance of community level trends. Assessing the performance of SC2 variant composition estimators (VCEs) should improve our confidence in public health decision making. Here, we introduce a linear regression based VCE and compare its performance to four other VCEs: two re-purposed DNA sequence read classifiers (Kallisto and Kraken2), a maximum-likelihood based method (Lineage deComposition for Sars-Cov-2 pooled samples (LCS)), and a regression based method (Freyja). We simulated DNA sequence datasets of known variant composition from both Illumina and Oxford Nanopore Technologies (ONT) platforms and assessed the performance of each VCE. We also evaluated VCEs performance using publicly available empirical wastewater samples collected for SC2 surveillance efforts. Bioinformatic analyses were performed with a custom NextFlow workflow (C-WAP, CFSAN Wastewater Analysis Pipeline). Relative root mean squared error (RRMSE) was used as a measure of performance with respect to the known abundance and concordance correlation coefficient (CCC) was used to measure agreement between pairs of estimators. Based on our results from simulated data, Kallisto was the most accurate estimator as it had the lowest RRMSE, followed by Freyja. Kallisto and Freyja had the most similar predictions, reflected by the highest CCC metrics. We also found that accuracy was platform and amplicon panel dependent. For example, the accuracy of Freyja was significantly higher with Illumina data compared to ONT data; performance of Kallisto was best with ARTICv4. However, when analyzing empirical data there was poor agreement among methods and variations in the number of variants detected (e.g., Freyja ARTICv4 had a mean of 2.2 variants while Kallisto ARTICv4 had a mean of 10.1 variants). This work provides an understanding of the differences in performance of a number of VCEs and how accurate they are in capturing the relative abundance of SC2 variants within a mixed sample (e.g., wastewater). Such information should help officials gauge the confidence they can have in such data for informing public health decisions.

60 APPLIED LIFE SCIENCES↗

Nanofiber electrode and method of forming same

In one aspect, a method of forming an electrode for an electrochemical device is disclosed. In one embodiment, the method includes the steps of mixing at least a first amount of a catalyst and a second amount of an ionomer or uncharged polymer to form a solution and delivering the solution into a metallic needle having a needle tip. The method further includes the steps of applying a voltage between the needle tip and a collector substrate positioned at a distance from the needle tip, and extruding the solution from the needle tip at a flow rate such as to generate electrospun fibers and deposit the generated fibers on the collector substrate to form a mat with a porous network of fibers. Each fiber in the porous network of the mat has distributed particles of the catalyst. The method also includes the step of pressing the mat onto a membrane.

42 ENGINEERING↗

Methods and apparatus of entangled photon generation using four-wave mixing

A non-linear optical device is provided. The device comprises an optical disk or ring microresonator fabricated from a material that exhibits an optical nonlinearity able to produce degenerate four-wave mixing (FWM) in response to a pump beam having a pump frequency in a specified effective range. The microresonator is conformed to exhibit an angular group velocity minimum at a pump frequency within the specified effective range such that there is zero angular group velocity dispersion at the pump frequency. We refer to such a pump frequency as the "zero dispersion frequency". In embodiments, excitation of the resonator by a pump beam of sufficient intensity at the zero-dispersion frequency causes the resonator to emit a frequency comb of entangled photon pairs wherein the respective frequencies in each pair are symmetrically placed about the zero-dispersion frequency.

47 OTHER INSTRUMENTATION↗

Application of nuclear density functionals to lepton number violating weak processes

We present an application of energy density functional methods with the Gogny interaction to the calculation of nuclear matrix elements (NME) for neutrinoless double beta decay and double electron capture. Beyond mean field effects have been included by particle number and angular momentum restoration and shape mixing within the generator coordinate method (GCM) framework. We analyze in detail the NME for {sup 116}Cd nucleus which is one of the most promising candidates to detect neutrinoless double beta decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗