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DOE OSTI2024

WRF-Comfort: simulating microscale variability in outdoor heat stress at the city scale with a mesoscale model

Abstract. Urban overheating and its ongoing exacerbation due to global warming and urban development lead to increased exposure to urban heat and increased thermal discomfort and heat stress. To quantify thermal stress, specific indices have been proposed that depend on air temperature, mean radiant temperature (MRT), wind speed, and relative humidity. While temperature and humidity vary on scales of hundreds of meters, MRT and wind speed are strongly affected by individual buildings and trees and vary on the meter scale. Therefore, most numerical thermal comfort studies apply microscale models to limited spatial domains (commonly representing urban neighborhoods with building blocks) with resolutions on the order of 1 m and a few hours of simulation. This prevents the analysis of the impact of city-scale adaptation and/or mitigation strategies on thermal stress and comfort. To solve this problem, we develop a methodology to estimate thermal stress indicators and their subgrid variability in mesoscale models – here applied to the multilayer urban canopy parameterization BEP-BEM within the Weather Research and Forecasting (WRF) model. The new scheme (consisting of three main steps) can readily assess intra-neighborhood-scale heat stress distributions across whole cities and for timescales of minutes to years. The first key component of the approach is the estimation of MRT in several locations within streets for different street orientations. Second, mean wind speed and its subgrid variability are downscaled as a function of the local urban morphology based on relations derived from a set of microscale LES and RANS simulations across a wide range of realistic and idealized urban morphologies. Lastly, we compute the distributions of two thermal stress indices for each grid square, combining all the subgrid values of MRT, wind speed, air temperature, and absolute humidity. From these distributions, we quantify the high and low tails of the heat stress distribution in each grid square across the city, representing the thermal diversity experienced in street canyons. In this contribution, we present the core methodology as well as simulation results for Madrid (Spain), which illustrate strong differences between heat stress indices and common heat metrics like air or surface temperature both across the city and over the diurnal cycle.

Geology↗

DOE OSTI2026

Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources

This paper explores the development and testing of a simple absorption correction model for processing powder X-ray diffraction data from Debye−Scherrer geometry laboratory X-ray experiments. This may be used as a preprocessing step before using PDFGETX3 to obtain reliable pair distribution functions (PDFs). Various experimental and theoretical methods for estimating μR were explored, and the most appropriate μR values for correction were identified for different capillary diameters and X-ray beam sizes. We identify operational ranges of μR where a reasonable signal-to-noise ratio is possible after correction. A user-friendly software package, DIFFPY.LABPDFPROC, is presented that can help estimate μR and perform absorption corrections with a rapid calculation for efficient processing.

Absorption↗

DOE OSTI2025

A high resolution, gridded product for vapor pressure deficit using Daymet

Vapor pressure deficit (VPD) is a critical variable in assessing drought conditions and evaluating plant water stress. Gridded products of global and regional VPD are not freely available from satellite remote sensing, model reanalysis, or ground observation datasets. We present two versions of the first gridded VPD product for the Continental US and parts of Northern Mexico and Southern Canada (CONUS+) at a 1 km spatial resolution and daily time step. We derived VPD from Daymet maximum daily temperature and average daily vapor pressure and scale the estimates based on (1) climate determined by the Köppen-Geiger classifications and (2) land cover determined by the International Geosphere-Biosphere Programme. Ground-based VPD data from 253 AmeriFlux sites representing different climate and land cover classifications were used to improve the Daymet-derived VPD estimates for every pixel in the CONUS+ grid to produce the final datasets. We evaluated the Daymet-derived VPD against independent observations and reanalysis data. The CONUS+ VPD datasets will aid in investigating disturbances including drought and wildfire, and informing land management strategies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Dynamical friction in dark matter superfluids: The evolution of black hole binaries

Abstract The theory of superfluid dark matter is characterized by self-interacting sub-eV particles that thermalize and condense to form a superfluid core in galaxies. Massive black holes at the center of galaxies, however, modify the dark matter distribution and result in a density enhancement in their vicinity known as dark matter spikes. The presence of these spikes affects the evolution of binary systems by modifying their gravitational wave emission and inducing dynamical friction effects on the orbiting bodies. In this work, we assess the role of dynamical friction for bodies moving through a superfluid core enhanced by a central massive black hole. As a first step, we compute the dynamical friction force experienced by bodies moving in a circular orbit. Then, we estimate the gravitational wave dephasing of the binary, showing that the effect of the superfluid drag force is beyond the reach of space-based experiments like LISA, contrarily to collisionless dark matter, therefore providing an opportunity to distinguish these dark matter models.

Astronomy & Astrophysics↗

DOE OSTI2024

Numerical Simulations in Support of a Long-Term Test of Gas Production From Hydrate Accumulations on the Alaska North Slope: Water Production and Associated Design and Management Issues

Here, we investigated numerical simulation strategies for a long-term test of depressurization-induced gas production from the B1 Sand of Unit B at the Hydrate-01 Stratigraphic Test Well. The main objective of this study was to estimate fluid production rates (with emphasis on water production) under a variety of conditions and production scenarios and contribute new insights to the design and management of the field test. In the first part of the study, we investigated the system response to a three-step depressurization process using two limiting sets of flow properties─the expected maximum and minimum intrinsic and effective permeabilities─for the very heterogeneous reservoir. In the second part, we investigated the effect of the production interval length and placement within the formation relative to the boundaries of the hydrate-bearing unit. The best performing well configuration was used in the third part of the study, which used the most representative subsurface flow properties to investigate the effect of the depressurization strategy on the production performance. The best overall performance (largest gas production with modest water production and a strong response at the observation wells) was obtained with a 10 m-long well situated 3 m below the top of the formation and a three-step depressurization scheme at 15-day intervals to a terminal bottomhole pressure of 2.8 MPa. The overall production performance was enhanced by a faster rate of depressurization. Estimated water production rates in all cases were limited and easily manageable. None of the tested well configurations or depressurization strategies significantly reduced water production without also severely reducing gas production. In all the investigated cases, 95% of the long-term fraction of produced water was replenished by inflows from the boundaries and could not be reduced. These substantial water inflows are an unavoidable feature of HU-B and cannot be easily mitigated by a hydraulic control.

02 PETROLEUM↗

DOE OSTI2025

Particle-based modelling of axisymmetric tandem mirror devices

In this work, we describe the use of a 1D-2V quasi-neutral hybrid electrostatic PIC with Monte-Carlo Coulomb collisions and non-uniform magnetic field to model the parallel transport and confinement in an axisymmetric tandem mirror device. End-plugs, based on simple-mirrors, are positioned at each end of the device and fueled with neutral beams (25 and 100 keV) to produce a sloshing ion population and increase the density of the end-plugs relative to the central cell. Results show the formation of a potential difference barrier between the central cell and the end-plugs. This potential confines a large fraction of the low energy thermal ions in the central cell which would otherwise be lost in a simple mirror, demonstrating the advantage of the beam-driven tandem mirror configuration relative to simple mirrors. In addition, we explore the effect of end-plug electron temperature on the confinement time of the device and compare it with theoretical estimates. Finally, we discuss the limitations of the code in its present form and describe the next logical steps to improve its predictive capability such as a fully nonlinear Fokker–Planck collision operator, multiply nested flux surface solutions and modeling the exhaust region up to the wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Exponentially Reduced Circuit Depths Using Trotter Error Mitigation

Product formulas are a popular class of digital quantum simulation algorithms due to their conceptual simplicity, low overhead, and performance, which often exceeds theoretical expectations. Recently, Richardson extrapolation and polynomial interpolation have been proposed to mitigate the Trotter error incurred by the use of these formulas. This work provides a rigorous, general analysis of these techniques for computing time-evolved observables, simplifying the interpolation algorithm in the process, and shows that extrapolation generically improves the performance of product formulas for this task. We demonstrate that, to achieve error 𝜖 in a simulation of time 𝑇 using a 𝑝 ⁢th-order product formula with extrapolation, circuit depths of 𝑂⁡(𝑇 1+1/𝑝 ⁢polylog (1/𝜖)) are sufficient—an exponential improvement in the precision over product formulas alone. Furthermore, we prove that these algorithms achieve commutator scaling, and improve the 𝑇 complexity for the interpolation algorithm. By relaxing the requirement of performing exact Chebyshev interpolation, our simplified algorithm eliminates the need for fractional implementations of Trotter steps, reducing computational overhead. Finally, we show these techniques can be combined with the classical shadows method to estimate many time-evolved local observables. Taken together, our findings provide the strongest evidence yet for the utility of Trotter error-mitigation techniques in algorithmic applications.

quantum algorithms & computation↗

DOE OSTI2024

S U ( 2 ) principal chiral model with tensor renormalization group on a cubic lattice

We study the continuous phase transition and thermodynamic observables in the three-dimensional Euclidean S U ( 2 ) principal chiral field model with the triad tensor renormalization group and the anisotropic tensor renormalization group methods. Using these methods, we find results that are consistent with previous Monte Carlo estimates and the predicted renormalization group scaling of the magnetization close to criticality. These results bring us one step closer to studying finite-density quantum chromodynamics in four dimensions using tensor network methods. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

AFUE Analysis Software Tool

The Annual Fuel Utilization Efficiency (AFUE) analysis of residential and light commercial furnaces follows ANSI/ASHRAE Standard 103-2017 (i.e., Method of Testing for Annual Fuel Utilization Efficiency of Residential Central Furnaces and Boilers) . The analysis is a complex, comprehensive method based on furnace configuration and specific components equipped, requiring detailed furnace testing and measurement data. For this reason, an AFUE Analysis Tool using Microsoft Excel enabled with Visual Basic for Applications (VBA) was developed with a user-friendly interface and comprehensive coverage. The tool consists of three worksheets: unit and configuration selection, geometry and measurement data input, and AFUE plus key results. This tool can be used to estimate the AFUE of both condensing and noncondensing furnaces with single-stage, two-stage, and step-modulating functions. The tool was validated with experimental data from Oak Ridge National Laboratory’s natural gas furnace projects that are commercially available. The results indicate the tool is reasonably accurate in the evaluation of a new R&D modified furnace unit.

Gao, Zhiming [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2024

Improving Self-Driving Labs: Quantifying System-Level Experiment Repeatability and Broadening Instrument-Level Compatibility

Modular Autonomous Research System (MARS) is a self-driving laboratory (SDL) which performs wet-lab science with peptide-lanthanide combinations in an automated and, ultimately, an autonomous manner to aid in soil analysis for domestic lithium mining. Autonomous experimentation involves automated experimentation, experiment planning, and active learning. MARS consists of a 6-axis robotic arm (UR5e) on a linear rail, pipette robots (Opentrons 2), and microplate readers. These components transport, operate on, and collect data with chemical solutions in standard labware. For effective autonomy, MARS must perform system-level labware operations repeatably, plan experiments autonomously, and be portable between research-domains. Repeatability is evaluated by labware placement precision, such that future operations can properly locate labware, as well as the elapsed time, so that low variance mean estimates of experiment duration can inform high-level researcher decision making. Autonomous experiment planning is the next step to decouple experimentation from human management; however, there is a conflict between the ideal system-level experiment goals and the constraints imposed by instruments’ limitations. Sub-domain portability is a long-term goal to extend MARS’ research beyond the chemistry of peptide-lanthanide binding to other sub-domains without having to invest significant overhead to system retrofitting. To address these goals, we manually trained the robotic arm labware placement and modelled statistical failurerate and uncertainty Additionally, we benchmarked the duration and variance of each experiment sub-operation as a heuristic for research decision making. Next, we use a parameterized geometric program (PGP) approach to design experiments that optimize system-level objectives and satisfy instrument-level constraints. Lastly, we proposed a Python framework to maximize MARS’ extensibility to other scientific sub-domains through a JSON-based experiment specification.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Real-Time Wave Energy Converter Control Using Instantaneous Frequency

Wave Energy Converters (WECs) rely on effective Power Take-Off (PTO) control strategies to maximize energy absorption under dynamic sea conditions. Traditional hydrodynamic modeling techniques may require computationally intensive convolution calculations, making real-time control implementation challenging. This paper presents an alternative approach by leveraging instantaneous frequency estimation to dynamically adjust PTO damping in response to varying wave frequencies. Two real-time frequency estimation methods are explored: the Hilbert Transform (HT) and Phase-Locked Loop (PLL). The Hilbert Transform method provides accurate frequency tracking but introduces a delayed response due to its dependence on causal data. Conversely, the PLL approach demonstrates strong potential in frequency tracking but requires careful gain tuning, particularly in complex sea states. Comparative evaluations across multiple test cases—including sinusoidal variations, amplitude steps, frequency step changes, and real-world JONSWAP spectrum waves—highlight the strengths and limitations of each method. The two different PTO control techniques across the various frequency estimation methods were tested under real-sea states using a state-space model of a point-absorbing Wave Energy Converter. The Capture Width Ratio (CWR) is used as a performance metric, with results showing that the HT achieves a 10.6% improvement, while the PLL estimation yields a 0.9% improvement relative to the fixed parameter control baseline. These results highlight the effectiveness of real-time frequency estimation in improving energy absorption compared to static control parameters.

WEC control↗

DOE OSTI2025

Compression–tension cell with sample manipulator for in situ X‐ray nanotomography experiments

In situ X-ray nanotomography experiments where tensile or compressive force is applied on the sample require specialized equipment. A compression-tension device with fluid flow-through capability has been designed for X-ray nanotomography beamlines. The compression-tension cell is equipped with a triaxial stage for sample alignment and a high sensitivity loadcell for measurement of applied force. To handle the <100 µm samples used for X-ray nanotomography imaging and for loading samples on the compression-tension cell a sample manipulator has been built. The sample manipulator is capable of selecting a single <100 µm particle for nanotomography scanning while viewing multiple samples under an optical microscope. To test the functionality of these two devices an initial compression experiment involving two glass beads was performed. To demonstrate instrument stability two spherical glass beads were compressed from a no load condition until one of the beads fractured. Nanotomography data were collected at each step of increasing compressive force. The experimentally observed contact area of the spherical glass beads was compared with the theoretical estimate using the Hertz analysis. To demonstrate the fluid flow capability, two calcite grains were compressed against each other under a calcite saturated solution. Surface topological changes were observed for the stressed grain contact area.

X-ray tomography↗

DOE OSTI2025

Polaris-PARCS Sensitivity Study on LWR Fuel Cycles: Polaris Input Options

This study is the first of a multi-phase effort to assess the sensitivity of light-water reactor (LWR) core-level prediction biases to changes in lattice-level calculation parameters. Prediction bias is the measured-to-predicted difference in a core-level quantity of interest (QOI) which can be estimated by comparing the simulation results with the plant-measured data for key nuclear parameters. The LWR two-step neutronics codes employed herein are the SCALE–Polaris lattice physics code (v6.3.1) and the Purdue Advanced Reactor Core Simulator (PARCS) nodal diffusion simulator (v3.4.2), both funded and used for confirmatory analysis to support licensing by the US Nuclear Regulatory Commission (NRC). Polaris–PARCS is used to model Watts Bar Unit 1 cycles 1–3 and Peach Bottom Unit 2 cycles 1–3. This study focuses on the impact of changes to Polaris input options such as scattering treatment or quadrature settings and how these input options induce changes in core-level quantities of interest (QOIs)bias. The report documents multiple bias assessments for different modeling choices and compares the bias magnitude to the QOI measurement uncertainties. Future companion reports will investigate the sensitivity of core-level LWR prediction bias to Polaris input options and Polaris-computed QOIs such as few-group assembly-homogenized cross sections to gain an understanding of the key drivers of prediction bias at lattice and core levels for application of a two-step LWR neutronics procedure in a licensing scenario.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

The Triple Catalytic Action of Tertiary Nitrogen Catalysts in Recyclable Epoxy-Anhydride Thermosets

The thermosetting polymer matrix in fiber reinforced composites is an important component for energy related applications, such as the lightweighting of vehicles or their use in wind and waterpower turbine blades, due to their ability to provide superior adhesion, stiffness, and applicability to a wide range of manufacturing processes. Despite these benefits, today's thermosets are widely considered to be unrecyclable; thus, there is a large interest in redesigning these materials to be inherently recyclable so that energy intensive production of fibers and monomers can be circumvented, bolstering composite manufacture supply chains. Polyester covalent adaptable networks (PECANs) are one such promising alternative to the incumbent, nonrecyclable epoxy-amine thermosets. PECANs can be formed from the ring-opening co-polymerization (ROCOP) of epoxy-anhydride monomer mixtures and subsequent curing at mild temperatures to exhibit similar performance to conventional epoxies while also possessing unique dynamic chemistries along the ester-hydroxyl backbone that are capable of transesterification and thus reprocessability. While significant advancements have been made in formulating these materials for improved mechanical properties or optimizing solvolysis and reprocessing strategies, less attention has been placed on the impact of the residing amine catalyst used to generate the polyester network. In this work, we evaluated the triple-catalytic efficacy of 12 tertiary amines that act as a curing (bulk ROCOP), a transesterification (internal bond exchange), and a deconstruction (methanolysis) catalyst for PECAN thermosets. Specifically, we first distinguish between chain-growth and step-growth polymerization mechanisms for epoxy-amine and epoxy-anhydride mechanisms. We also utilized density functional theory (DFT) to estimate the basicity (pKb) of each catalyst. Of the tested catalysts, the ROCOP of the studied PECAN network can be completed between 95 and 247 min (at 80 degrees C), with variable gelation phenomena. Additionally, the stress relaxation (transesterification metric) efficiency of the tested PECAN networks with alternative embedded catalysts ranged from 95% to 15% reduction in stress after 5 h at 200 degrees C, and the depolymerization efficacy ranged from 2.5% to 9.8% deconstruction after 36 h at 130 degrees C. Overall, the nitrogen-based moieties were demonstrated to influence polymerization kinetics, catalyze the dynamic transesterification exchange mechanism, and aid in the solvolysis of the thermosets at end-of-life.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Comparative Study on the Photoelectrochemical Hydrogen Production from the Layout Optimization in a Unit Cell

Solar-driven water splitting is achieved by connecting photovoltaics with electrolysis. Recently, integrated approaches of the two configurations for photoelectrochemical reactions have shown great potential in a combined unit, but strategies to address further material and cell development face significant scientific challenges. Here, in this work, we present an experimental demonstration of photoelectrochemical (PEC) unit-cells with efficient separate dual compartments for oxygen evolution and hydrogen evolution reactions. The design and fabrication of cell architectures with various degrees of integration are investigated efficient and sustainable PEC processes. The effect of the nanostructured silicon (Si) photoelectrodes, including the adoption of layer architectures, surface protection layer deposition, and membrane electrode assembly is further studied to optimize the design parameters of the PEC unit-cells. This developed PEC cell with the Si photocathode achieved a photocurrent density of -4.8 mA cm –2 at -2.0 V cell and -2.87 mA cm –2 at -1.6 V cell . It clearly provides a critical milestone for unbiased solar water splitting. Practical solar to hydrogen (STH) can be directly estimated in investigating PEC performance in this unit-cell as assembled with a solar cell. It is a significantly meaningful step forward in practical solar fuel production.

08 HYDROGEN↗

DOE OSTI2024

Using a 1D Radially Symmetric Coda Envelope Model for Robust Moment Magnitude ( M w ) Estimation in Iraq’s Tectonically Diverse Zones

Robust estimation of moment magnitude (M w ) can be challenging for Iraq due to the strong lateral heterogeneity across diverse tectonic zones. We aim to improve moment magnitude estimation by investigating the reliability of using a 1D coda envelope model in diverse tectonic zones of different lateral effects and offer a way forward for reliable estimates of M w for small events that are difficult to waveform model. Iraq comprises two main tectonic zones: (1) the Outer platform, consisting of the northwestern Zagros fold-thrust belt and the Mesopotamian foredeep, and (2) the Inner Arabian platform which is overlain by the Iraqi desert. A simple 1D coda envelope model was used because coda waves have a low sensitivity to the source and path heterogeneity. Three separate coda calibrations were conducted to investigate the robustness of a single 1D calibration to fit the country: Whole-region calibration, Zagros calibration, and Mesopotamia calibration. In the whole-region calibration, we used stations from both the Zagros and Mesopotamia zones. In the two other calibration models, we used only stations that were in those particular zones. Ground-truth reference spectra derived from the coda spectral ratio method were used to constrain high-frequency site terms. There was no drastic difference when comparing the moment magnitudes calculated from the waveform modeling and the three calibration models. The results show that the 1D coda envelope model is a reliable method even for a region with diverse tectonic zones. Therefore, we recommend using the whole-region calibration model for moment magnitude estimation that provides more complete path coverage and avoids biases introduced by path correction failures. The proposed calibration is a fundamental step in updating the comprehensive earthquake catalog and probabilistic seismic hazard assessments for Iraq.

58 GEOSCIENCES↗

DOE OSTI2024

Probabilistic Discrete‐Time Models for Spreading Processes in Complex Networks: A Review

Abstract Research into network dynamics of spreading processes typically employs both discrete and continuous time methodologies. Although each approach offers distinct insights, integrating them can be challenging, particularly when maintaining coherence across different time scales. This review focuses on the Microscopic Markov Chain Approach (MMCA), a probabilistic f ramework originally designed for epidemic modeling. MMCA uses discrete dynamics to compute the probabilities of individuals transitioning between epidemiological states. By treating each time step—usually a day—as a discrete event, the approach captures multiple concurrent changes within this time frame. The approach allows to estimate the likelihood of individuals or populations being in specific states, which correspond to distinct epidemiological compartments. This review synthesizes key findings from the application of this approach, providing a comprehensive overview of its utility in understanding epidemic spread.

Granell, Clara↗

DOE OSTI2025

Reduced Model of Ionization Lag in Intense Laser-Produced Plasmas

A physics-based empirical formula is derived to predict the ionization lag in underdense plasmas generated by an intense laser. Time-dependent nonlocal thermodynamic equilibrium calculations demonstrate significantly delayed ionization, due to rapid changes in plasma conditions, which critically impacts plasma properties such as opacity, emissivity, and heat transport. The reduced model, based on these calculations, enables the estimation of ionization lag without requiring in-depth knowledge of nonlocal thermodynamic equilibrium modeling. Furthermore, modeling reveals that the two-step ionization process—collisional excitation followed by photoionization—plays a crucial role in this ionization delay, with collisional excitation setting the timescale for ionization. Simulations across a range of elements, from beryllium to germanium, demonstrate that ionization lag is a widespread phenomenon, underscoring the importance of incorporating such processes into ionization modeling in radiation hydrodynamic simulations for various laser-plasma experiments.

direct drive↗