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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Leveraging observed soil heterotrophic respiration fluxes as a novel constraint on global-scale models

Microbially-explicit models may improve understanding and projections of carbon dynamics in response to future climate change, but their fidelity in simulating global-scale soil heterotrophic respiration (RH), a stringent test for soil biogeochemical models, has never been evaluated. We used statistical global RH products, as well as 7,821 daily site-scale RH measurements, to evaluate the spatio-temporal performance of one first-order decay model (CASA-CNP) and two microbially-explicit biogeochemical models (CORPSE and MIMICS) that were forced by two different climate datasets. CORPSE and MIMICS did not provide any measurable performance improvement; instead, the models were highly sensitive to the meteorological input data used to drive them. Spatial RH variability was generally well simulated except in the northern middle latitudes (~50°N) and arid regions; models captured the seasonal variability of RH well, but showed more divergence in tropic and arctic regions. Our results demonstrate that the next generation of biogeochemical models shows promise, but also needs to be improved for realistic spatio-temporal variability of RH. Finally, we emphasize the importance of net primary production, soil moisture, and soil temperature inputs, and that jointly evaluating soil models for their spatial (global scale) and temporal (site scale) performance provides crucial benchmarks for improving biogeochemical models.

Jian, Jinshi↗
DOE OSTI2020

Formulation and solution approach for calibrating activity-based travel demand model-system via microsimulation

This study addresses the problem of calibrating utility-maximizing nested logit activity-based travel demand model-systems. After estimation, it is common practice to use aggregate measurements to calibrate the estimated model-system’s parameters prior to their application in transportation planning, policy making, and operations. However, calibration of activity-based model-systems has received much less attention. Existing calibration approaches are myopic heuristics in the sense that they do not consider the fundamental inter-dependencies among choice-models and do not have a systematic way to adjust model parameters. Also, other purely simulation-based approaches do not perform well in large-scale applications. In this study, we focus on utility-maximizing nested logit activity-based model-systems and calibrating aggregate statistics such as activity shares, mode shares, time-dependent & mode-specific OD flows, and time-dependent & mode-specific sensor counts. We formulate the calibration problem as a simulation-based optimization problem and propose a stochastic gradient-based solution procedure to solve it. The solution procedure relies on microsimulation to calculate expectations of the aggregate statistics of interest to the calibration problem. Additionally, we derive approximate analytical expressions for the gradient of the objective function —that are evaluated through microsimulation on mini-batches of the population. The proposed solution procedure is sensitive to the fundamental structure of the activity-based model-system and is non-myopic in considering the dependencies across its model components. The formulated optimization problem is non-convex, highly nonlinear, and potentially has multiple-minima. Lastly, we show —through a real-world application— that the proposed solution procedure outperforms other state-of-the-art purely simulation-based optimization approaches in terms of computational efficiency, stability, and convergence. We also compare various gradient-based solution algorithms to determine the best algorithm to update the parameters. This work has the potential to facilitate wider and easier application of activity-based model-systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Dark Energy Survey Year 3 results: cosmology with moments of weak lensing mass maps – validation on simulations

ABSTRACT We present a simulated cosmology analysis using the second and third moments of the weak lensing mass (convergence) maps. The second moment, or variances, of the convergence as a function of smoothing scale contains information similar to standard shear two-point statistics. The third moment, or the skewness, contains additional non-Gaussian information. The analysis is geared towards the third year (Y3) data from the Dark Energy Survey (DES), but the methodology can be applied to other weak lensing data sets. We present the formalism for obtaining the convergence maps from the measured shear and for obtaining the second and third moments of these maps given partial sky coverage. We estimate the covariance matrix from a large suite of numerical simulations. We test our pipeline through a simulated likelihood analyses varying 5 cosmological parameters and 10 nuisance parameters and identify the scales where systematic or modelling uncertainties are not expected to affect the cosmological analysis. Our simulated likelihood analysis shows that the combination of second and third moments provides a 1.5 per cent constraint on S8 ≡ σ8(Ωm/0.3)0.5 for DES Year 3 data. This is 20 per cent better than an analysis using a simulated DES Y3 shear two-point statistics, owing to the non-Gaussian information captured by the inclusion of higher order statistics. This paper validates our methodology for constraining cosmology with DES Year 3 data, which will be presented in a subsequent paper.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Entropy-based feature selection for capturing impacts in Earth system models with abrupt forcing

This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing datasets with and without an external forcing in an Earth system model. Temporal feature selection is performed by first computing the cross-fuzzy entropy to quantify similarity of patterns between two datasets and then applying changepoint detection to identify regions of statistically constant entropy. The method is used to capture temperate north surface cooling from a 9-member simulation ensemble of the Mt. Pinatubo volcanic eruption, which injected 10 Tg of SO 2 into the stratosphere. The results estimate a mean difference decrease in near surface air temperature of -0.560 K with a 99% confidence interval between -0.864 K and -0.257 K between April and November of 1992, one year following the eruption. A sensitivity analysis with decreasing SO 2 injection revealed that the impact is statistically significant at 5 Tg but not at 3 Tg. Using identified features, a dependency graph model based on a 9-day lag had significantly fewer nodes than a graph based on monthly means. Furthermore, this demonstrates our method’s ability to perform dimension reduction while still uncovering source-to-impact pathways.

Changepoint detection↗
DOE OSTI2023

Explicit solvent machine-learned coarse-grained model of sodium polystyrene sulfonate to capture polymer structure and dynamics

In this article, strongly charged polyelectrolytes (PEs) demonstrate complex solution behavior as a function of chain length, concentrations, and ionic strength. The viscosity behavior is important to understand and is a core quantity for many applications, but aspects remain a challenge. Molecular dynamics simulations using implicit solvent coarse-grained (CG) models successfully reproduce structure, but are often inappropriate for calculating viscosities. To address the need for CG models which reproduce viscoelastic properties of one of the most studied PEs, sodium polystyrene sulfonate (NaPSS), we report our recent efforts in using Bayesian optimization to develop CG models of NaPSS which capture both polymer structure and dynamics in aqueous solutions with explicit solvent. We demonstrate that our explicit solvent CG NaPSS model with the ML-BOP water model [Chan et al. Nat Commun 10, 379 (2019)] quantitatively reproduces NaPSS chain statistics and solution structure. The new explicit solvent CG model is benchmarked against diffusivities from atomistic simulations and experimental specific viscosities for short chains. We also show that our Bayesian-optimized CG model is transferable to larger chain lengths across a range of concentrations. Overall, this work provides a machine-learned model to probe the structural, dynamic, and rheological properties of polyelectrolytes such as NaPSS and aids in the design of novel, strongly charged polymers with tunable structural and viscoelastic properties

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Total Measurement Uncertainty in Neutron Coincidence Multiplicity Analysis

Neutron multiplicity counting is the most commonly used nondestructive assay technique for determining the plutonium mass within containers of scrap PuO 2 or mixed oxide (MOX). In multiplicity analysis, the 240 Pu eff mass, leakage multiplication, and alpha ratio (the ratio of [α, n]-to-spontaneous fission neutron production) are the three primary unknown sample properties. They must be determined simultaneously. To solve for these three unknowns in a multiplicity assay, three measured values are needed: the singles, doubles, and triples neutron count rates. While the analysis is limited to solving for three unknowns, there are many additional factors that impact the observed count rates and contribute to the measurement uncertainty. In this study we investigate the various uncertainty contributors for the multiplicity analysis through a combination of traditional uncertainty propagation techniques supplemented by Monte Carlo simulations to address the dependences not explicitly expressed by the point source model. Uncertainties arising from counting statistics, calibration parameters, calibration method, nuclear data, and various material characteristics (isotopic abundances, chemical form, density, and impurities) are considered. A Total Measurement Uncertainty (TMU) estimate is then developed from these uncertainty contributors. This study is confined to multiplicity analysis of items commonly encountered in international safeguards applications. That is, the study focused on Pu oxides and MOX materials for the masses ranging up to 4000 grams total Pu. Multiplicity measurements were simulated using MCNP V6 based on the Plutonium Scrap Multiplicity Counter (PSMC), Epithermal Multiplicity Counter (ENMC), Pyrochemical Multiplicity Counter, and Large Epithermal Multiplicity Counter (LEMC) for this study; however, this report focuses on the parameterization of the uncertainties for the PSMC. The performance differences between the PSMC and the other multiplicity counting systems are relatively small, primarily manifesting in the impact on measurement precision so that the evaluation developed for the PSMC can be applied to the other multiplicity counting systems. Finally an analysis tool, the Multiplicity TMU Estimator, was developed from this study to serve as an aid for evaluation of the total measurement uncertainty of multiplicity assay results obtained from the commonly used INCC acquisition and analysis software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Anomalies in the topology of the temperature fluctuations in the cosmic microwave background: An analysis of the NPIPE and FFP10 data releases

We present a topological analysis of the temperature fluctuation maps from the Planck 2020 Data Release 4 NPIPE dataset and the Planck 2018 Data Release 3 FFP10 dataset. We performed a multiscale analysis in terms of the homology characteristics of the maps, invoking relative homology to account for the analysis in the presence of masks. We performed our analysis for a range of smoothing scales spanning sub- and super-horizon scales corresponding to a full width at half maximum (FWHM) of 5',10',20',40',80',160',320', and 640', and employed simulations based on the standard model for comparison, which assumes the initial fluctuation field to be an isotropic and homogeneous Gaussian random field. Examining the behavior of topological components, represented by the 0D homology group, we find the observations to be approximately 2σ or less deviant from the simulations for all resolutions and scales for the NPIPE dataset. For the FFP10 dataset, we detect a 2.96σ deviation between the observations and simulations at N = 128, FWHM = 80'. For the topological loops, represented by the first homology group, the simulations and observations are consistent within 2σ for most resolutions and scales for both the datasets. However, for the NPIPE dataset, we observe a high deviation between the observation and simulations in the number of loops at FWHM = 320', but at a low dimensionless threshold ν = –2.5. Under a Gaussian assumption, this would amount to a deviation of ~4σ. However, the distribution in this bin is manifestly non-Gaussian and does not obey Poisson statistics either. In the absence of a true theoretical understanding, we simply note that the significance is higher than what may be resolved by 600 simulations, yielding an empirical p-value of at most 0.0016. Specifically in this case, our tests indicate that the numbers arise from a statistically stable regime, despite being based on small numbers. For the FFP10 dataset, the differences are not as strong as for the NPIPE dataset, indicating a 2.77σ deviation at this resolution and threshold. The Euler characteristic, which is the alternating sum of the ranks of relative homology groups, reflects the deviations in the components and loops. To assess the significance of combined levels for a given scale, we employed the empirical and theoretical versions of the χ 2 test as well as the nonparametric Tukey depth test. Although all statistics exhibit a stable distribution, we favor the empirical version of the χ 2 test in the final interpretation, as it indicates the most conservative differences. For the NPIPE dataset, we find that the components and loops differ at more than 95%, but agree within the 99% confidence level with respect to the base model at N = 32, FWHM = 320'. The Euler characteristic at this resolution displays a per mil deviation. In contrast, the FFP10 dataset shows that the observations are consistent with the base model within the 95% confidence level, at this and smaller scales. This is consistent with the observations of the Planck analysis pipeline via Minkowski functionals. For the largest smoothing scale, N = 16, FWHM = 640', both datasets exhibit an anomalous behavior of the loops, where FFP10 data exhibit a deviation that is larger by an order of magnitude than that of the NPIPE dataset. In contrast, the values for the topological components and the Euler characteristic agree between observations and model to within a confidence level of 99%. However, for the largest scales, the statistics are based on low numbers and may have to be regarded with caution. Even though both datasets exhibit mild to significant discrepancies, they also exhibit contrasting behaviors at various instances. Therefore, we do not find it feasible to convincingly accept or reject the null hypothesis. Disregarding the large-scale anomalies that persist at similar scales in WMAP and Planck, observations of the cosmic microwave background are largely consistent with the standard cosmological model within 2σ.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Single electron in a storage ring: a probe into the fundamental properties of synchrotron radiation and a powerful diagnostic tool

An experimental study of undulator radiation generated by a single electron was carried out at the Integrable Optics Test Accelerator (IOTA) storage ring at Fermilab. Photons were detected with a single-photon avalanche diode (SPAD) at an average rate of 20 kHz, corresponding to one detection every few hundred revolutions. Events were continuously recorded by a picosecond event timer for as long as 5 minutes at a time. The collected data were used to directly test the predictions of classical Poisson photostatistics. The study was motivated in part by a previous observation of sub-Poissonian statistics in a similar experiment with synchrotron radiation. In addition, we show that the time series of recorded events can be used to study the synchrotron motion of a single electron, yielding dynamical parameters such as the phase jitter of the radiofrequency cavity and the dependence of the synchrotron period on amplitude. Research plans for further experiments are also discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

ADDGALS: Simulated Sky Catalogs for Wide Field Galaxy Surveys

Abstract We present a method for creating simulated galaxy catalogs with realistic galaxy luminosities, broadband colors, and projected clustering over large cosmic volumes. The technique, denoted Addgals (Adding Density Dependent GAlaxies to Lightcone Simulations), uses an empirical approach to place galaxies within lightcone outputs of cosmological simulations. It can be applied to significantly lower-resolution simulations than those required for commonly used methods such as halo occupation distributions, subhalo abundance matching, and semi-analytic models, while still accurately reproducing projected galaxy clustering statistics down to scales of r ∼ 100 h −1 kpc . We show that Addgals catalogs reproduce several statistical properties of the galaxy distribution as measured by the Sloan Digital Sky Survey (SDSS) main galaxy sample, including galaxy number densities, observed magnitude and color distributions, as well as luminosity- and color-dependent clustering. We also compare to cluster–galaxy cross correlations, where we find significant discrepancies with measurements from SDSS that are likely linked to artificial subhalo disruption in the simulations. Applications of this model to simulations of deep wide-area photometric surveys, including modeling weak-lensing statistics, photometric redshifts, and galaxy cluster finding, are presented in DeRose et al., and an application to a full cosmology analysis of Dark Energy Survey (DES) Year 3 like data is presented in DeRose et al. We plan to publicly release a 10,313 square degree catalog constructed using Addgals with magnitudes appropriate for several existing and planned surveys, including SDSS, DES, VISTA, Wide-field Infrared Survey Explorer, and Rubin Observatory’s Legacy Survey of Space and Time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Computationally efficient and error aware surrogate construction for numerical solutions of subsurface flow through porous media

Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by the solution of Darcy’s partial differential equation for a given permeability field. The subsurface permeability is modeled as a random field since it is known only up to statistical properties. This induces uncertainty in the computed pressure. Solving the partial differential equation for an ensemble of random permeability simulations enables estimating a probability distribution for the pressure at the critical location. These simulations are computationally expensive, and practitioners often need rapid online guidance for real-time pressure management. An ensemble of numerical partial differential equation solutions is used to construct a Gaussian process regression model that can quickly predict the pressure at the critical location as a function of the extraction rate and permeability realization. The Gaussian process surrogate analyzes the ensemble of numerical pressure solutions at the critical location as noisy observations of the true pressure solution, enabling robust inference using the conditional Gaussian process distribution. Our first novel contribution is to identify a sampling methodology for the random environment and matching kernel technology for which fitting the Gaussian process regression model scales as O ( n log n ) instead of the typical O ( n 3 ) rate in the number of samples n used to fit the surrogate. The surrogate model allows almost instantaneous predictions for the pressure at the critical location as a function of the extraction rate and permeability realization. Our second contribution is a novel algorithm to calibrate the uncertainty in the surrogate model to the discrepancy between the true pressure solution of Darcy’s equation and the numerical solution. Finally, although our method is derived for building a surrogate for the solution of Darcy’s equation with a random permeability field, the framework broadly applies to solutions of other partial differential equations with random coefficients.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Accelerating multicanonical sampling with irreversibility

Flat-histogram Monte Carlo simulations are well-established, robust methods to perform random walks in a physical observable or parameter space, making them suitable for finding ground states or studying phase transitions in complex systems in statistical physics. However, their efficiency can be limited by the time to attain the desired flat distribution, which is generally unknown prior to the simulations. In particular, they might suffer from slowing down towards the end of a simulation due to the diffusive nature of random walks. In this work we apply irreversibility to the multicanonical Monte Carlo method via the lifting approach to alleviate this behavior. We achieve a 2–4 times speedup in ground-state search for a two-dimensional (2D) Ising model, and up to an order of magnitude of speedup for finding the ground-state energy in an Edwards–Anderson spin glass, compared to traditional multicanonical sampling. In conclusion, the round-trip times between ground states show a narrower distribution and are significantly shorter compared to the reversible counterpart, suggesting that a lower convergence time with a smaller time variance is feasible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Black-box statistical prediction of lossy compression ratios for scientific data

Lossy compressors are increasingly adopted in scientific research, tackling volumes of data from experiments or parallel numerical simulations and facilitating data storage and movement. In contrast with the notion of entropy in lossless compression, no theoretical or data-based quantification of lossy compressibility exists for scientific data. Users rely on trial and error to assess lossy compression performance. As a strong data-driven effort toward quantifying lossy compressibility of scientific datasets, we provide a statistical framework to predict compression ratios of lossy compressors. Our method is a two-step framework where (i) compressor-agnostic predictors are computed and (ii) statistical prediction models relying on these predictors are trained on observed compression ratios. Proposed predictors exploit spatial correlations and notions of entropy and lossyness via the quantized entropy. We study 8+ compressors on 6 scientific datasets and achieve a median percentage prediction error less than 12%, which is substantially smaller than that of other methods while achieving at least a 8.8× speedup for searching for a specific compression ratio and 7.8× speedup for determining the best compressor out of a collection.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A study on the statistical significance of mutual information between morphology of a galaxy and its large-scale environment

ABSTRACT A non-zero mutual information between morphology of a galaxy and its large-scale environment is known to exist in Sloan Digital Sky Survey (SDSS) upto a few tens of Mpc. It is important to test the statistical significance of these mutual information if any. We propose three different methods to test the statistical significance of these non-zero mutual information and apply them to SDSS and Millennium run simulation. We randomize the morphological information of SDSS galaxies without affecting their spatial distribution and compare the mutual information in the original and randomized data sets. We also divide the galaxy distribution into smaller subcubes and randomly shuffle them many times keeping the morphological information of galaxies intact. We compare the mutual information in the original SDSS data and its shuffled realizations for different shuffling lengths. Using a t-test, we find that a small but statistically significant (at $99.9{{\ \rm per\ cent}}$ confidence level) mutual information between morphology and environment exists upto the entire length-scale probed. We also conduct another experiment using mock data sets from a semi-analytic galaxy catalogue where we assign morphology to galaxies in a controlled manner based on the density at their locations. The experiment clearly demonstrates that mutual information can effectively capture the physical correlations between morphology and environment. Our analysis suggests that physical association between morphology and environment may extend to much larger length-scales than currently believed, and the information theoretic framework presented here can serve as a sensitive and useful probe of the assembly bias and large-scale environmental dependence of galaxy properties.

Sarkar, Suman↗
DOE OSTI2021

Measurement of the production cross section of prompt $ {\Xi}_{\mathrm{c}}^0 $ baryons at midrapidity in pp collisions at $ \sqrt{s} $ = 5.02 TeV

The transverse momentum (p T ) differential cross section of the charm-strange baryon $ {\Xi}_{\mathrm{c}}^0 $ is measured at midrapidity (|y| < 0.5) via its semileptonic decay into e + Ξ - ν e in pp collisions at $\sqrt{s}$ = 5.02 TeV with the ALICE detector at the LHC. The ratio of the p T -differential $ {\Xi}_{\mathrm{c}}^0 $-baryon and D 0 -meson production cross sections is also reported. The measurements are compared with simulations with different tunes of the PYTHIA 8 event generator, with predictions from a statistical hadronisation model (SHM) with a largely augmented set of charm-baryon states beyond the current lists of the Particle Data Group, and with models including hadronisation via quark coalescence. The p T -integrated cross section of prompt $ {\Xi}_{\mathrm{c}}^0 $-baryon production at midrapidity is also reported, which is used to calculate the baryon-to-meson ratio $ {\Xi}_{\mathrm{c}}^0 $/D 0 = 0.20 ± 0.04 (stat.)$^{+0.08}_{-0.07}$ (syst.). These results provide an additional indication of a modification of the charm fragmentation from e + e - and e - p collisions to pp collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Sensitivity of the Cherenkov Telescope Array to spectral signatures of hadronic PeVatrons with application to Galactic Supernova Remnants

The local Cosmic Ray (CR) energy spectrum exhibits a spectral softening at energies around 3 PeV. Sources which are capable of accelerating hadrons to such energies are called hadronic PeVatrons. However, hadronic PeVatrons have not yet been firmly identified within the Galaxy. Several source classes, including Galactic Supernova Remnants (SNRs), have been proposed as PeVatron candidates. The potential to search for hadronic PeVatrons with the Cherenkov Telescope Array (CTA) is assessed. The focus is on the usage of very high energy γ-ray spectral signatures for the identification of PeVatrons. Assuming that SNRs can accelerate CRs up to knee energies, the number of Galactic SNRs which can be identified as PeVatrons with CTA is estimated within a model for the evolution of SNRs. Additionally, the potential of a follow-up observation strategy under moonlight conditions for PeVatron searches is investigated. Statistical methods for the identification of PeVatrons are introduced, and realistic Monte-Carlo simulations of the response of the CTA observatory to the emission spectra from hadronic PeVatrons are performed. Based on simulations of a simplified model for the evolution for SNRs, the detection of a γ-ray signal from in average 9 Galactic PeVatron SNRs is expected to result from the scan of the Galactic plane with CTA after 10 h of exposure. Finally, CTA is also shown to have excellent potential to confirm these sources as PeVatrons in deep observations with $\mathscr{O}$ (100) hours of exposure per source.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Surrogate model evaluation and building energy benchmarking for commercial buildings

Building energy consumption benchmarking involves challenges associated with various energy patterns for different building types; heating, ventilating, and air-conditioning (HVAC) system types; and climates. Given significant variation in energy use patterns, accurate prediction of long-term energy use using surrogate models remains challenging. Multiple linear regression (MLR) is commonly used for building energy benchmarking because of its simple structure; however, it lacks accuracy compared to other black-box models. Although many studies have compared surrogate models and offer guidance on model selection based on metrics, they do not provide detailed analysis on improving the surrogate model accuracy. In this paper, we implement a surrogate model using polynomial ridge regression (i.e., MLR with interaction terms combined with ridge regularization) for small office and retail strip mall buildings across six HVAC system types and all climate zones, for electricity and natural gas in baseline and proposed scenarios. A simulation workflow is developed using OpenStudio TM /EnergyPlus TM to generate simulation data using measures over a wide range of efficiency inputs. Enhancements based on statistical insights are used for improving the model accuracy using filters, input transformations, and change points. Surrogate models achieved average coefficient of variation of the root mean squared error (CVRMSE) values of 2.17, 1.06, 2.05, and 3.26 for proposed electricity, proposed natural gas, baseline electricity, and baseline natural gas, respectively, with enhancements reducing CVRMSE by an average of 14.9% across all combinations. We provide model interpretation via Shapley additive explanations to determine which input variables most influence energy consumption and provide supportive arguments for enhancements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Lowering the barrier to access information-rich transient kinetic data for machine learning methods

Transient kinetic data contain a wealth of information about intrinsic features of a catalyst as well as the reaction mechanism. Currently, high volume transient data is underutilized, and data science methods could both increase the value of information that can be extracted from this data, integrate experimental with theoretical data sources, and accelerate the pace of catalyst technology advancement. Transient kinetic characterizations with simple probe molecules exhibiting reversible adsorption, irreversible adsorption and bulk-surface diffusion are presented as training components for similar experiments with more complex surface reactions. In conclusion, by increasing the availability and accessibility of transient kinetic data through details of its structure and acquisition, we aim to decrease the barrier for data scientists to apply machine learning methods to this valuable data source.

Catalysis↗
DOE OSTI2023

Search for e → τ charged lepton flavor violation at the EIC with the ECCE detector

The recently approved Electron-Ion Collider (EIC) will provide a unique new opportunity for searches of charged lepton flavor violation (CLFV) and other new physics scenarios. In contrast to the e ↔ μ CLFV transition for which very stringent limits exist, there is still a relatively large discovery space for the e → τ CLFV transition, potentially to be explored by the EIC. Here, with the latest detector design of ECCE (EIC Comprehensive Chromodynamics Experiment) and projected integral luminosity of the EIC, we find the τ-leptons created in the DIS process ep → τX are expected to be identified with high efficiency. A first ECCE simulation study, restricted to the 3-prong τ-decay mode and with limited statistics for the Standard Model backgrounds, estimates that the EIC will be able to improve the current exclusion limit on e → τ CLFV by an order of magnitude. As a result, the very high vertex resolution of the ECCE detector configuration plays a critical role in τ identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗