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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9

Benchmarking the PCMCI Causal Discovery Algorithm for Spatiotemporal Systems

Causal discovery algorithms construct hypothesized causal graphs that depict causal dependencies among variables in observational data. While powerful, the accuracy of these algorithms is highly sensitive to the underlying dynamics of the system in ways that have not been fully characterized in the literature. In this report, we benchmark the PCMCI causal discovery algorithm in its application to gridded spatiotemporal systems. Effectively computing grid-level causal graphs on large grids will enable analysis of the causal impacts of transient and mobile spatial phenomena in large systems, such as the Earth’s climate. We evaluate the performance of PCMCI with a set of structural causal models, using simulated spatial vector autoregressive processes in one- and two-dimensions. We develop computational and analytical tools for characterizing these processes and their associated causal graphs. Our findings suggest that direct application of PCMCI is not suitable for the analysis of dynamical spatiotemporal gridded systems, such as climatological data, without significant preprocessing and downscaling of the data. PCMCI requires unrealistic sample sizes to achieve acceptable performance on even modestly sized problems and suffers from a notable curse of dimensionality. This work suggests that, even under generous structural assumptions, significant additional algorithmic improvements are needed before causal discovery algorithms can be reliably applied to grid-level outputs of earth system models.

54 ENVIRONMENTAL SCIENCES↗

Method for Generating Expert Derived Confidence Scores

We executed a pilot demonstration of a methodology for developing a new confidence metric to help operators calibrate their trust in ML event classifiers. This confidence metric was derived from domain expert judgment and was accompanied with a qualitative description describing the reason for each confidence rating. After learning the boundaries of an ML’s performance by studying a subset of events an SME rated his confidence in the ML’s ability to classify similar events and provided an explanation for his ratings. To demonstrate this methodology, we developed our expert driven confidence scores for the ML event classifier within the ESAMS. Next, we assessed the accuracy of the human expert confidence scores relative to the ML’s uncertainty quantification scores. This report includes a description of our methodology, summary of our findings and future directions.

97 MATHEMATICS AND COMPUTING↗

Research Development and Partnership Pilot (RDPP): Developing plans and partnerships for incorporating tree reproduction to understand Earth system change

The goals for this Research Development and Partnership Pilot (RDPP) proposal were to i) learn about Department of Energy (DOE) research and use the PI’s expertise on patterns and environmental drivers of tree reproduction as a basis to make connections with individuals and research groups at DOE National Laboratories, and ii) to develop plans and form partnerships that will both enhance the PI’s research. The objectives of the proj ect were for the PI to i) participate in the Department of Energy's Office of Science program in Biological and Environmental Research training and outreach activities, ii) conduct directed fact-finding on Earth and Environmental Systems Sciences Division (EESSD) research projects and new partnerships with individuals and groups at National Laboratories, ii) conduct meetings with potential collaborators at National Laboratories to discuss EESSD-relevant research ideas, and iv) to develop a plan for future research efforts. During the period of the award, the objectives of the proposal were met, as the PI attended Environmental System Sciences meetings, American Geophysical Union meetings, SPRUCE experiment meetings, and visited the Oak Ridge National Lab. These activities led to increased understanding of the research being conducted by DOE scientists and the PI had meetings with potential collaborators to develop future research plans that leverage expertise at DOE and the research interests of the PI to increase understanding of the role of tree reproduction in future carbon allocation and in tree regeneration models in boreal ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Signal Processing in SBND with Calibrated and Validated Electronics and Field Responses

SBND is a liquid argon time projection chamber in Fermilab’s Short-Baseline Neutrino Program, located 110 m from the neutrino source and operating in a high-rate environment with unprecedented statistics. Charged particles from neutrino interactions ionize the argon, and the resulting electrons drift to the anode wires, inducing current signals recorded as raw waveforms. These waveforms are a convolution of deposited charge with the electronics and TPC field responses, making accurate signal processing essential for recovering the true charge distribution. Signal processing forms the starting point for SBND reconstruction, directly impacting hit finding, charge calibration, clustering, and the reconstruction of tracks and showers, and therefore playing a key role in energy reconstruction and particle identification. In this poster, we present an overview of the SBND signal processing chain, including noise removal, channel-by-channel electronics correction, signal identification, and deconvolution using measured electronics and TPC field responses. We demonstrate that the two kernel functions—electronics and field responses—achieve high precision when compared to data, ensuring that the SBND signal processing chain provides a robust and accurate foundation for event reconstruction and precision physics measurements.

Singh, Prabhjot [Louisiana State U.] (ORCID:000000↗

Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions

Lignocellulosic biomass has a complex, species-specific microstructure that governs heat and mass transport during conversion processes. A quantitative understanding of the evolution of pore size and structure is critical to optimize conversion processes for biofuel and bio-based chemical production. Further, improving our understanding of the microstructure of biochar coproduct will accelerate development of its myriad applications. This work quantitatively compares the microstructural features and the anisotropic permeabilities of two woody feedstocks, red oak and Douglas fir, using X-ray computed tomography (XCT) before and after the feedstocks are subjected to pyrolysis. Quantitative analysis of the three-dimensional (3D) reconstructions allows for direct calculations of void fractions, pore size distributions and tortuosity factors. Next, 3D images are imported into an immersed boundary based finite volume solver to simulate gas flow through the porous structure and to directly calculate the principal permeabilities along longitudinal, radial, and tangential directions. The permeabilities of native biomass are seen to differ by three to four orders of magnitude in the different principal directions, but we find that this anisotropy is substantially reduced in the biochar formed during pyrolysis. The quantitative transport properties reported here enhance the ability of pyrolysis simulations to account for feedstock-specific effects and thereby provide a useful touchstone for the biorefining community.

09 BIOMASS FUELS↗

Holographic Constraints on the String Landscape

We show that holography imposes strong and general constraints on scalar field potentials in the string landscape, determined by the asymptotic structure of the underlying spacetime. Applying these holographic consistency conditions, we identify broad classes of scalar potentials that are incompatible with a well-defined dual description. These include potentials with extended plateaus, excessively steep or shallow asymptotics, certain zero crossings, and specific alignments of stable AdS minima in moduli space. In particular, making the standard assumption that the CFT dual to a stable AdS vacuum must be realized as a worldvolume theory of a brane in string theory, we show that the brane selects an infinite-distance limit in moduli space where parametric scale separation is forbidden. Furthermore, the steepness and positivity of the potential are restricted in that infinite distance direction. We also find that requiring the validity of the effective theory in the future vacuum, a natural holographic criterion, automatically enforces the Trans-Planckian Censorship Conjecture (TCC) for classical cosmological solutions with positive potentials. Taken together, these constraints exclude the leading proposals to realize scale-separated AdS vacua and metastable de Sitter vacua in the string theory landscape such as DGKT and KKLT.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗

Modeling Heat Transfer and Reaction Kinetics of Biomass in Pyrolysis Feeding Systems

Biomass feedstocks can be used to produce low carbon-intensity chemicals and liquid fuels by displacing fossil-fuel sources. Pyrolysis is the thermal decomposition of biomass in the absence of oxygen and can be used to produce crude biofuels. A typical feeding mechanism for pyrolysis reactors is by lock hopper followed by a horizontal auger feeder. Particle agglomeration and plugging of the auger screw are regularly occurring phenomena that is detrimental to the process since it results in the need for periodic inspection and cleaning. The underlying mechanisms leading to agglomeration and plugging are unclear, but a working hypothesis is that heat from the reactor raises the temperature of the biomass in the feeder to the point at which preliminary decomposition reactions occur and produce "sticky" products. Using principles of heat and mass transfer, we derived one-dimensional differential equations for heat flow from the pyrolysis reactor through the auger feeder. Temperature profiles were solved from the system of one-dimensional differential equations using the shooting method. Subsequently, we used the temperature profiles as a one-way coupling to a reaction model for the biomass in the feeder. Kinetic models were adopted from the literature and used to predict the formation of intermediates, products, char, extractives, and metaplastics as well as phase changes along the auger feeder. Species were identified that correlated with softening of the biomass, causing it to become sticky and plug the feeder. We will discuss the details of this work, our findings, and the direction of future work that includes fully coupled transport and reaction-kinetics simulations.

BIOMASS FUELS↗

Search for Isoscalar Resonances in yp ¿ wnp AT GLUEX

The GlueX experiment has produced the world?s largest statistics for peripheral photoproduction of mesons with a goal to search for exotic mesons. This document presents results on the search for possible intermediate resonances which decay to ??. Little is known for the states seen in this decay channel such as the ?(1420) and ?(1650). This channel also allows to search for the never seen exotics JPC = 0??, 2+?, and the elusive 2??. The ?, in this reaction, is identified via the ?+???0 decay mode and the ? and ?0 are identified via the decay to 2?. Data from the GlueX Phase I was analyzed. This data was obtained at the Thomas Jefferson National Accelerator Facility utilizing the GlueX detector and a tagged linearly polarized photon beam incident on a liquid hydrogen target. A model using the expected major wave contributors, 1+? and 1??, shows two structure in the region where the ?(1420) and ?(1650) are expected. A third structure is seen at threshold with the quantum numbers of an h1 resonance, however, more studies are needed to assert the nature of this structure. Instabilities on the m = ±1 were shown to come from mathematical ambiguities. This only occurs between the m = 1 and m = ?1 projections when both reflectivities are present in close amount. Expanding the intensity equation for a single wave allows to extract coefficients that can help describe the data. A tangent study is also presented in this document which consists on a direct fit to the lineshape of an isolated N(1535). This baryonic resonance is well established, but its Breit-Wigner parameters have only been obtained from partial wave analysis. In contrast, this study obtained the Breit-Wigner parameters using a direct fit and finds the value of the width to be 70.5± 9.2 MeV; this is half of the accepted value.

Barriga, Edmundo↗

Improved representation of black carbon mixing structures suggests stronger direct radiative heating

Black carbon significantly influences the Earth system because of its strong solar radiation absorption. However, its direct radiative effect remains poorly understood in current climate models, partly because current climate models oversimplify the diverse structures formed when black carbon mixes with other atmospheric components. Here we show that incorporating more realistic, multi-mixing-structure representations of black carbon increases the direct radiative effect. We find that aged black carbon particles, with thicker coatings and higher embedded fractions, enhance the direct radiative effect more efficiently. Using machine learning alongside the Community Earth System Model, we show that the direct radiative effect at the top of the atmosphere in regions with heavy black carbon pollution is 31.6% greater when multi-mixing structures are considered. These findings highlight the importance of modeling complex mixing structures of particle-resolved black carbon to accurately capture their warming impacts on global atmosphere, particularly in highly polluted regions.

54 ENVIRONMENTAL SCIENCES↗

Observed metallization of hydrogen interpreted as a band structure effect

A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa (Loubeyre et al (2020 Nature 577 631). Above this pressure, the direct gap has a discontinuous drop to below the minimum experimentally accessible energy (~0.1 eV). The authors suggested that this observation is caused by a structural phase transition between the C2/c-24 molecular phase to another molecular phase such as Cmca-12. Here, through ab initio calculations of pressure dependent vibron frequency and direct band gap, we find that the experimental data is consistent with the C2/c-24 phase up to 425 GPa, and suggest that this consistency extends beyond that pressure. Specifically, we find that qualitative changes in the band structure of the C2/c-24 phase lead to a discontinuous drop of the direct band gap, which can explain the observed drop without a structural transition. In conclusion, this alternative scenario, which naturally explains the absence of hysteresis in the measurements, will hopefully motivate further experimental studies to ascertain the structure of the phase above the high pressure 'phase transition'.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Discriminative versus generative approaches to simulation-based inference

Most of the fundamental, emergent, and phenomenological parameters of particle and nuclear physics are determined through parametric template fits. Simulations are used to populate histograms which are then matched to data. This approach is inherently lossy, since histograms are binned and low-dimensional. Deep learning has enabled unbinned and high-dimensional parameter estimation through neural likelihood(-ratio) estimation. We compare two approaches for neural simulation-based inference (NSBI): one based on discriminative learning (classification) and one based on generative modeling. These two approaches are directly evaluated on the same datasets, with a similar level of hyperparameter optimization in both cases. In addition to a Gaussian dataset, we study NSBI using a Higgs boson dataset from the FAIR Universe Challenge. We find that both the direct likelihood and likelihood ratio estimation are able to effectively extract parameters with reasonable uncertainties. For the numerical examples and within the set of hyperparameters studied, we found that the likelihood ratio method is more accurate and/or precise. Both methods have a significant spread from the network training and would require ensembling or other mitigation strategies in practice.

high energy physics↗

Post-starburst properties of post-merger galaxies

Post-starburst galaxies (PSBs) are transition galaxies showing evidence of recent rapid star formation quenching. To understand the role of galaxy mergers in triggering quenching, we investigate the incidence of PSBs and resolved PSB properties in post-merger galaxies using both SDSS single-fibre spectra and MaNGA resolved IFU spectra. We find post-mergers have a PSB excess of 10–20 times that relative to their control galaxies using single-fibre PSB diagnostics. A similar excess of ∼ 19 times is also found in the fraction of central (C)PSBs and ring-like (R)PSBs in post-mergers using the resolved PSB diagnostic. However, 60 per cent of the CPSBs + RPSBs in both post-mergers and control galaxies are missed by the single-fibre data. By visually inspecting the resolved PSB distribution, we find that the fraction of outside-in quenching is seven times higher than inside-out quenching in PSBs in post-mergers while PSBs in control galaxies do not show large differences in these quenching directions. In addition, we find a marginal deficit of HI gas in PSBs relative to non-PSBs in post-mergers using the MaNGA-HI data. The excesses of PSBs in post-mergers suggest that mergers play an important role in triggering quenching. Resolved IFU spectra are important to recover the PSBs missed by single-fibre spectra. The excess of outside-in quenching relative to inside-out quenching in post-mergers suggests that AGNs are not the dominant quenching mechanism in these galaxies, but that processes from the disc (gas inflows/consumption and stellar feedback) play a more important role.

79 ASTRONOMY AND ASTROPHYSICS↗

Automatic information extraction from childhood cancer pathology reports

The International Classification of Childhood Cancer (ICCC) facilitates the effective classification of a heterogeneous group of cancers in the important pediatric population. However, there has been no development of machine learning models for the ICCC classification. We developed deep learning-based information extraction models from cancer pathology reports based on the ICD-O-3 coding standard. In this article, we describe extending the models to perform ICCC classification. We developed 2 models, ICD-O-3 classification and ICCC recoding (Model 1) and direct ICCC classification (Model 2), and 4 scenarios subject to the training sample size. We evaluated these models with a corpus consisting of 29206 reports with age at diagnosis between 0 and 19 from 6 state cancer registries. Our findings suggest that the direct ICCC classification (Model 2) is substantially better than reusing the ICD-O-3 classification model (Model 1). Applying the uncertainty quantification mechanism to assess the confidence of the algorithm in assigning a code demonstrated that the model achieved a micro-F1 score of 0.987 while abstaining (not sufficiently confident to assign a code) on only 14.8% of ambiguous pathology reports. Our experimental results suggest that the machine learning-based automatic information extraction from childhood cancer pathology reports in the ICCC is a reliable means of supplementing human annotators at state cancer registries by reading and abstracting the majority of the childhood cancer pathology reports accurately and reliably.

60 APPLIED LIFE SCIENCES↗

Direct Observation of Circularly Polarized Nonlinear Optical Activities in Chiral Hybrid Lead Halides

Circularly polarized light emission is a crucial application in imaging, sensing, and photonics. However, utilizing low-energy photons to excite materials, as opposed to high-energy light excitation, can facilitate deep-tissue imaging and sensing applications. The challenge lies in finding materials capable of directly generating circularly polarized nonlinear optical effects. In this study, we introduce a chiral hybrid lead halide (CHLH) material system, R/S-DPEDPb 3 Br 8 ·H 2 O (DPED = 1,2-diphenylethylenediammonium), which can directly produce circularly polarized second harmonic generation (CP-SHG) through linearly polarized infrared light excitation, exhibiting a polarization efficiency as high as 37% at room temperature. To understand the spin relaxation mechanisms behind the high polarization efficiency, we utilized two models, so-called D’yakonov–Perel’ (DP) and Bir–Aronov–Pikus (BAP) mechanisms. The unique zigzag inorganic frameworks within the hybrid structure are believed to reduce the dielectric confinement and exciton binding energy, thus enhancing spin polarization, especially in regions with a high excitation pump fluence based on the DP mechanism. In the case of low excitation pump fluence, the BAP mechanism dominates, as evidenced by the observed decrease in the polarization ratio from CP-SHG measurement. Using density functional theory analysis, we elucidate how the distinctive 8-coordination environment of lead bromide building blocks effectively suppresses spin–orbit coupling at the conduction band minimum. This suppression significantly diminishes spin-splitting, thereby slowing the spin relaxation rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Giant resonances in topological spin Hall effect due to electron-skyrmion scattering in two-dimensional Rashba spin-orbit ferromagnets

Here we study a topological spin Hall effect where conduction electrons are scattered by Néel-type skyrmions in two-dimensional Rashba spin-orbit ferromagnets. We find the resonance structures in direct and Hall electric conductivities. The resonances strongly depend on the skyrmion size, the Rashba spin-orbit coupling vector value, and the relative direction between magnetization and Rashba vectors. The antiparallel arrangement of the Rashba spin-orbit coupling vector with respect to the magnetization determines the resonance structure and increases the direct conductivity by about two orders of magnitude. For the parallel arrangement the electric conductivities decrease by one to three orders of magnitude and the Hall conductivity changes the sign. The Rashba spin-orbit coupling also modifies electron bands depending on the ratio ε R /J, where ε R is Rashba energy and J is an exchange integral between conduction and localized electrons. If ε R /J ≤ 1, each energy band has the single minimum while for ε R /J > 1 the lower band has the “Mexican-hat” shape with the maximum at k = 0. We focus on the dependencies of direct and Hall electric conductivities on Fermi energy, ε F , skyrmion sizes, and Rashba spin-orbit coupling constant values and its relative direction with the magnetization. Analyzing both types of the energy bands, in general, we find two types of resonances: at the minimum of the upper band and behaviors, we employ the scattering pattern analysis. The resonance dependencies on skyrmion sizes and Rashba, a spin-orbit coupling contestant, can be qualitatively explained in terms of the Ramsauer-Townsend scattering of the upper band electrons by the skyrmion quantum well. The resonance properties can be used in spin transistors. To discover the resonances it is necessary to know the specific range of the parameters. At some values of the parameters the electric conductivity changes by about two orders of magnitude in the narrow range of ε F (< 0.01 eV). To detect the resonances it is also important to identify the relative direction of the Rashba spin-orbit coupling vector with respect to the magnetization.

36 MATERIALS SCIENCE↗

Skyrmion pinball and directed motion on obstacle arrays

Abstract We examine skyrmions interacting with a square array of obstacles under ac drives applied in one or two directions. For a single direction of ac driving, we find that the Magnus force in conjunction with the obstacle interactions can create elliptical skyrmion orbits of increasing size, leading to localized phases, chaotic phases, and translating or ratcheting orbits. Under two ac drives that are out of phase by 90° and applied in two directions, the skyrmions form localized commensurate orbits that encircle an integer number of obstacles, similar to the electron pinball effect observed for electrons in antidot lattices. As a function of ac amplitude, Magnus force strength, and obstacle size, we find that chaotic scattering regimes and directed motion can emerge even in the absence of asymmetry in the substrate. The directed motion follows different symmetry axes of the periodic substrate, and we observe a variety of reversed ratchet effects. The Magnus force in the skyrmion system produces a significantly larger number of directed motion regimes than are exhibited by overdamped systems. We discuss how these results could be used to move skyrmions in a controlled way for possible applications.

97 MATHEMATICS AND COMPUTING↗

Polarization Flipping of Even-Order Harmonics in Monolayer Transition-Metal Dichalcogenides

We present a systematic study of the crystal-orientation dependence of high-harmonic generation in monolayer transition-metal dichalcogenides, WS 2 and MoSe 2 , subjected to intense linearly polarized midinfrared laser fields. The measured spectra consist of both odd- and even-order harmonics, with a high-energy cutoff extending beyond the 15th order for a laser-field strength around ~1 V/nm. In WS 2 , we find that the polarization direction of the odd-order harmonics smoothly follows that of the laser field irrespective of the crystal orientation, whereas the direction of the even-order harmonics is fixed by the crystal mirror planes. Furthermore, the polarization of the even-order harmonics shows a flip in the course of crystal rotation when the laser field lies between two of the crystal mirror planes. By numerically solving the semiconductor Bloch equations for a gapped-graphene model, we qualitatively reproduce these experimental features and find the polarization flipping to be associated with a significant contribution from interband polarization. In contrast, high-harmonic signals from MoSe 2 exhibit deviations from the laser-field following of odd-order harmonics and crystal-mirror-plane following of even-order harmonics. We attribute these differences to the competing roles of the intraband and interband contributions, including the deflection of the electron-hole trajectories by nonparabolic crystal bands.

36 MATERIALS SCIENCE↗