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DOE OSTI2025

Updating Critical Temperature Calculations for Several Secondary High Explosives

In designing experiments where high explosives (HEs) are heated, it is important to have an understanding of where thermal runaway may occur. This determination is often done by using the Frank-Kamenetskii (FK) equation. For several highly-studied HEs, the parameters necessary for FK calculations are typically referenced from decades-old literature, and more recent experimental data have shown that these values require adjustment. For example, some of the legacy parameters dangerously overpredict the critical temperature by tens of degrees relative to more recent observed values. Herein, we first summarize historical results and highlight the importance of insulation effects when estimating critical temperatures for small samples, which is especially relevant to small-scale aging, compatibility, and characterization experiments. Here, we then present updated FK parameters for several common secondary CHNO HEs like RDX, HMX, PETN, and TATB, as well as the first reported values for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105). Our updated parameters produce critical-temperature curves that are consistent with both mm-scale differentical scanning calorimetry (DSC) measurements and cm-scale data from the Lawrence Livermore National Laboratory one-dimensional time-to-explosion (ODTX) experiment. In analyzing the critical temperature versus sample size curves derived from the transcendental FK equation, we discovered that these curves are remarkably well described by a simple power-law function with a universal power of 0.142 and a HE-specific scaling factor.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Post-hoc reweighting of hadron production in the Lund string model

We present a method for reweighting flavor selection in the Lund string fragmentation model. This is the process of calculating and applying event weights enabling fast and exact variation of hadronization parameters on pre-generated event samples. The procedure is post hoc, requiring only a small amount of additional information stored per event, and allowing for efficient estimation of hadronization uncertainties without repeated simulation. Weight expressions are derived from the hadronization algorithm itself, and validated against direct simulation for a wide range of observables and parameter shifts. The hadronization algorithm can be viewed as a hierarchical Markov process with stochastic rejections, a structure common to many complex simulations outside of high-energy physics. This perspective makes the method modular, extensible, and potentially transferable to other domains. We demonstrate the approach in Pythia, including both coverage considerations and timing benefits. For the purpose of this paper, our goal is to develop and demonstrate the the formalism, and we therefore exclude several model variations for baryon production (popcorn model, junction production) needed for proton collisions. These will be the topic of a future paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Hierarchical Bayesian Inverse Problems: A High-Dimensional Statistics Viewpoint

This paper analyzes hierarchical Bayesian inverse problems using techniques from highdimensional statistics. Furthermore, our analysis leverages a property of hierarchical Bayesian regularizers that we call approximate decomposability to obtain non-asymptotic bounds on the reconstruction error attained by maximum a posteriori estimators. The new theory explains how hierarchical Bayesian models that exploit sparsity, group sparsity, and sparse representations of the unknown parameter can achieve accurate reconstructions in high-dimensional settings.

MAP estimation↗

DOE OSTI2025

A Bayesian Framework for Spectral Reprojection

Abstract Fourier partial sum approximations yield exponential accuracy for smooth and periodic functions, but produce the infamous Gibbs phenomenon for non-periodic ones. Spectral reprojection resolves the Gibbs phenomenon by projecting the Fourier partial sum onto a Gibbs complementary basis, often prescribed as the Gegenbauer polynomials. Noise in the Fourier data and the Runge phenomenon both degrade the quality of the Gegenbauer reconstruction solution, however. Motivated by its theoretical convergence properties, this paper proposes a new Bayesian framework for spectral reprojection, which allows a greater understanding of the impact of noise on the reprojection method from a statistical point of view. We are also able to improve the robustness with respect to the Gegenbauer polynomials parameters. Finally, the framework provides a mechanism to quantify the uncertainty of the solution estimate.

Li, Tongtong (ORCID:0000000276644764)↗

DOE OSTI2024

The Simons Observatory: impact of bandpass, polarization angle and calibration uncertainties on small-scale power spectrum analysis

We study the effects due to mismatches in passbands, polarization angles, and temperature and polarization calibrations in the context of the upcoming cosmic microwave background experiment Simons Observatory (SO). Using the SO multi-frequency likelihood, we estimate the bias and the degradation of constraining power in cosmological and astrophysical foreground parameters assuming different levels of knowledge of the instrumental effects. We find that incorrect but reasonable assumptions about the values ofall the systematics examined here can have significant effects on cosmologicalanalyses, hence requiring marginalization approaches at the likelihood level.When doing so, we find that the most relevant effect is due to bandpass shifts. When marginalizing over them, the posteriors of parameters describing astrophysical microwave foregrounds (such as radio point sources or dust) get degraded, while cosmological parameters constraints are not significantly affected.Marginalization over polarization angles with up to 0.25$^{°}$ uncertainty causes an irrelevant bias ≲ 0.05 σ in all parameters.Marginalization over calibration factors in polarization broadens the constraints on the effective number of relativistic degrees of freedom N$_{eff}$ by a factor 1.2, interpreted here as a proxy parameter for non standard model physics targeted by high-resolution CMB measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Year six photometric measurements of known Trans-Neptunian Objects and Centaurs by the Dark Energy Survey

ABSTRACT We identified known Trans-Neptunian Objects (TNOs) and Centaurs in the complete Dark Energy Survey (DES) year six catalogue (DES Y6) through the Sky Body Tracker (SkyBoT) tool. We classified our data set of 144 objects into a widely used 4-class taxonomic system of TNOs. No such previous classification was available in the literature for most of these objects. From absolute magnitudes and average albedos, an estimation of the diameters of all these objects is obtained. Correlations involving colours, orbital parameters, dynamical classes, and sizes are also discussed. In particular, our largest reddest object has a diameter of $390^{+68}_{-53}$ km and our largest cold classical, $255^{+19}_{-17}$ km. Also, a weak correlation between colour and inclination is found within the population of resonant TNOs in addition to weak correlations between colour and phase slope in different bands.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Extratropical Cloud Feedback Constrained by Cloud Sources and Sinks in Cyclones

Constraining cloud feedback in global climate models (GCMs) using observations is important for establishing accurate predictions of future climate. Uncertainty in shortwave cloud feedback (SW FB ) dominates uncertainty in total cloud feedback. Recent studies show a shift toward more positive extratropical SW FB in the latest generations of GCMs leading to the emergence of very high equilibrium climate sensitivity (ECS). In this study, we use precipitation efficiency and albedo susceptibility to constrain liquid water path (LWP) response to warming and SW FB in the Southern Ocean (SO; 50°–80°S). We analyze precipitation in extratropical cyclones (ECs) to learn about extratropical condensed water sink processes, combined with observations of clouds and moisture convergence, and use the analysis to better understand and constrain SW FB . We utilize a perturbed parameter ensemble (PPE) hosted in the Community Atmosphere Model, version 6 (CAM6), to provide a constraint on SW FB based on observations from Clouds and the Earth’s Radiant Energy System (CERES) and Multisensor Advanced Climatology of LWP (MAC-LWP). We apply Gaussian process regression to emulate the model response to all parameters perturbed in the PPE. Confronting the emulator output with observations provides a new estimated response of Earth to global warming. Furthermore, our new estimates of SO LWP reduce the PPE range by 66%–72%, which results in a shortwave cloud radiative effect estimated range that is 27%–34% less than the PPE range. Observations suggest a more positive SO SW FB than the Community Earth System Model, version 2 (CESM2), and consequently do not reject the high climate sensitivity GCMs emerging from the Coupled Model Intercomparison Project phase 6 (CMIP6).

Atmosphere↗

DOE OSTI2025

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Comparative study of machine learning techniques for post-combustion carbon capture systems

Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

An Assessment of Receiver Algorithms for Distributed Massive MIMO Systems: Investigating Design Solutions and Performance

This study investigates receiver design solutions for distributed Massive Multiple Input Multiple Output (D-m MIMO) systems, taking into account parameters such as number of access points as well as concerns related to channel estimates that use single-carrier frequency-domain equalization (SC-FDE). A significant contribution of this research is the integration of Low-Density Parity-Check (LDPC) codes to simplify coding complexity and enhance communication efficiency. The research examines different receiver designs, such as spatial antenna correlation and sophisticated channel estimation methods. The authors propose integrating LDPC codes into the receiver architecture to simplify computations and enhance error correction and decoding. Moreover, the paper examines performance evaluation measures and approaches, highlighting the trade-offs among complexity, spectral efficiency, and error performance. The comparative analysis indicates the benefits, in terms of performance, of incorporating LDPC codes and improving system throughput and dependability. We examine four distinct receiver algorithms: zero-forcing (ZF), minimum mean square error (MMSE), maximum ratio combining (MRC), and equal gain combining (EGC). The study shows that MRC and EGC receivers work well in D-m MIMO because they make the receiver system less computationally demanding.

Gashtasbi, Ali↗

DOE OSTI2024

On the Impact of Bus Dwelling on Macroscopic Fundamental Diagrams

Network macroscopic fundamental diagrams (MFDs) have recently been shown to exist in real-world urban traffic networks. When present, MFDs can be used to model traffic dynamics within an urban network by dividing the network into a set of spatially compact homogeneous regions and tracking the average level of congestion in each region. Existing analytical methods to estimate MFD mostly focus on the behavior of a single type of vehicle and do not capture the patterns of mixed traffic (e.g., cars and buses). The existence of buses matters since a bus will block the movements of other vehicles when it dwells at the bus stop. This paper proposes an analytical method to estimate the impact of bus dwelling on a network’s MFD based on the network’s geometric features, traffic control strategies, and bus operation parameters, and validates the performance of the proposed method using simulations based on microscopic traffic models. Comparisons of the analytical and simulation results show that the proposed analytical method can generally provide a good estimate of the lower bound and upper bound of the network’s MFD.

Xu, Guanhao↗

DOE OSTI2025

Reported Energy and Cost Savings from the DOE ESPC IDIQ Program: FY 2024

Energy Savings Performance Contracts (ESPCs)are a contractual mechanism that allow a federal agency to procure energy savings and facility improvements without upfront capital costs to reduce costs and resiliency. ESPCs are covered under FAR Part 23.2, and 42 USC § 8287. Section 8287(a)(2)(A) of Title 42 of the U.S. Code requires that each energy savings performance contract (ESPC) undergo an annual energy audit, resulting in a separate audit report for every project. The objective of the present report is to compile and analyze all annual ESPC audit reports issued between October 1, 2023, and September 30, 2024, for projects awarded under Generations 1, 2, and 3 of DOE’s ESPC IDIQ contracts. During this period, 205 measurement and verification (M&V) reports were produced for 200 projects; the total number of reports exceeds the number of projects because some projects generated more than one report(for example, a few projects measure savings twice per year and produce two audit reports annually, each covering a different six-month period). By aggregating the results from these individual audits, the report determines the portfolio-wide realization rate of energy and cost savings for all active ESPC projects awarded under DOE’s IDIQ program. For all 205audit reports, sufficient information was available to compare project-level estimated, reported, and guaranteed cost savings. Reported cost savings accounted for ESCO verified savings per each project’s M&V plan. The total reported cost savings for the period addressed were $\$$647.8million,compared with the total guaranteed cost savings of $\$$601.6million. On average across the reported projects: •ESPC contractors guaranteed 92.8% of the estimated cost savings• projects reported achieving 100.0% of the estimated cost savings• projects reported achieving 107.7% of the guaranteed cost savings. The M&V performed for the period indicated adjustments for government operations and maintenance impacts to savings amount to$\$$43.9millionandcould be restored with the original operational parameters for impacted projects. Accounting for this potential cost savings impact, these projects still realized 100.4% of the guaranteed cost savings. The information on estimated and reported energy savings was collected and compared for all 205of the reports examined. Based on site energy, estimated savings totaled 14.88million MMBtu, and reported savings were 15.33million MMBtu; 3.1% greater than the estimated energy savings. All of the reports examined contained sufficient information to calculate source energy savings. Based on site-adjusted source energy, total estimated energy savings were 20.90 million MMBtu, and reported savings were 21.22million MMBtu, 101.5% of the estimated energy savings. For water savings, the estimated savings were 11,539,055 kGal and the reported savings were 13,315,930 kGal. This means 1,776,875 kGal more water was saved than estimated, which is about 15% higher than the estimate. These results indicate that, overall, the reported energy savings slightly exceeded the estimated values, while estimated water savings significantly exceeded estimated values, suggesting that the projects achieved greater cost savings than originally projected. The total annual expense for the ESCOs to perform annual M&V audits and reporting was $\$$10.02million. Through this effort, $\$$647.8 million in annual cost savings was verified. The M&V results indicated that $\$$43.9 million of these verified savings reflected adjustments due to government operations A-6and maintenance impacts, which could be restored under the original operational parameters for the affected projects. These findings show the value of M&V that only costs 1.7%of the guaranteed cost savings to ensure guarantees are met.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

WINDPROF: Merged Best-Estimate Wind Profile Data – Site A1 (AWAKEN Campaign)

WINDPROF provides 10-minute wind and turbulence profiles, integrating Doppler lidars and anemometers during the AWAKEN campaign. Key data include wind speed, direction, vertical velocity, and turbulence parameters, with standardized quality control (e.g., instrument-specific thresholds and inter-instrument validation). Profiles are interpolated to a height grid (20 m spacing below 100 m; 30 m above) and include uncertainty estimates, offering reproducible methods for atmospheric research, model validation, and wind energy studies.

17 WIND ENERGY↗

DOE OSTI2026

WINDPROF: Merged Best-Estimate Wind Profile Data – Site A2 (AWAKEN Campaign)

17 WIND ENERGY↗

DOE OSTI2026

WINDPROF: Merged Best-Estimate Wind Profile Data – Site H (AWAKEN Campaign)

17 WIND ENERGY↗

DOE OSTI2026

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters↗

DOE OSTI2026

MTL_TX: A Multi-Task Transformer Model for Improved Radiation Time-Series Estimation

Controlling radiation doses at potential radioactive facilities is critical to ensuring the safety of both personnel and the public. At the Thomas Jefferson National Accelerator Facility (JLab), multiple sensors are deployed around the three experimental halls to monitor key parameters, including single-beam current, energy levels, current leakage, and radiation values during accelerator operations. In this study, we developed a Multi-task Transformer model, MTL_TX, to accurately estimate radiation doses at sensor locations based on historical data, with the aim of enhancing safety in accelerator facilities and surrounding public areas. To improve estimation accuracy, we integrated two innovative components into the proposed model: hierarchical feature embedding (HFE) and multi-level decomposition attention (MDA). Additionally, the multi-task learning (MTL) framework effectively leverages correlations among multiple sensors, enabling individual estimations for each sensor. MTL_TX achieved outstanding results on data collected in 2018, with an MSE of 0.1464, an RMSE of 0.2353, and an R 2 score of 0.8584. Furthermore, when trained on 2018 data, MTL_TX exhibited excellent generalization capability to unseen datasets from 2016 to 2019, achieving an MSE of 0.1407, an RMSE of 0.2263, and an R 2 score of 0.8831. These results demonstrate a significant improvement over existing state-of-the-art models.

Transformer↗

DOE OSTI2025

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

Introduction We previously developed a PBPK model template that consists of a single model “superstructure” with equations and logic found in many physiologically based pharmacokinetic (PBPK) models. Using the template, one can implement PBPK models with different combinations of structures and features. Methods To identify factors that influence computational time required for PBPK model simulations, we conducted timing experiments using various implementations of PBPK models for dichloromethane and chloroform, including template and stand-alone implementations, and simulating four different exposure scenarios. For each experiment, we measured the required computational time and evaluated the impacts of including various model features (e.g., number of output variables calculated) and incorporating various design choices (e.g., different methods for estimating blood concentrations). Results We observed that model implementations that treat body weight and dependent quantities as constant (fixed) parameters can result in a 30% time savings compared with options that treat body weight and dependent quantities as time-varying. We also observed that decreasing the number of state variables by 36% in our PBPK model template led to a decrease of 20–35% in computational time. Other factors, such as the number of output variables, the method for implementing conditional statements, and the method for estimating blood concentrations, did not have large impacts on simulation time. In general, simulations with PBPK model template implementations of models required more time than simulations with stand-alone implementations, but the flexibility and (human) time savings in preparing and reviewing a model implemented using the PBPK model template may justify the increases in computational time requirements. Conclusion Our findings concerning how PBPK model design and implementation decisions impact computational speed can benefit anyone seeking to develop, improve, or apply a PBPK model, with or without the PBPK model template.

Bernstein, Amanda S.↗