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DOE OSTI2026

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗

DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

CONSTRAINT-INDEPENDENT CONSTANT CTOA DETERMINATION FOR DUCTILE STABLE CRACK GROWTH

Crack tip opening angle (CTOA) has been used as a reliable fracture toughness parameter for decades to characterize stable ductile crack growth for thin-walled aerospace structures in the low-constraint conditions. Recently, the CTOA parameter was also applied to the pipeline industry, and a CTOA test standard ASTM E3039 was thus developed for testing a critical constant CTOA. Research showed that the constant CTOA can reasonably describe fracture toughness required to arrest a dynamic crack propagation for a modern gas pipeline. However, the CTOA fracture criterion requires constraint-independent CTOA toughness against stable ductile crack growth. ASTM E3039 recommends a drop weight tearing test (DWTT) specimen for CTOA testing. Since a shallow crack is used, DWTT measured CTOA may depend on constraint level at the crack tip. To understand if it is the case, this paper evaluates the critical CTOA for a set of fracture toughness tests on single edge notched bend (SENB) specimens with shallow and deep cracks based on four CTOA estimation models. In which, the Ln(P)-LLD linear fit model is similar to that used by ASTM E3039 in the CTOA calculation. Fracture test data for X80 pipeline steel and HY80 structural steel are considered in the CTOA evaluation. The results show that the four CTOA models can determine a crack size-independent constant CTOA over stable ductile crack growth for the SENB specimens. As a result, CTOA determined by ASTM E3039 is constraintindependent and transferable to use for an actual crack propagating in a gas pipeline.

Zhu, Xian-Kui↗

DOE OSTI2025

Coupled Aerodynamic and Hydrodynamic Hybrid Simulation of Floating Offshore Wind Turbines

The development and innovation of floating offshore wind energy in the U.S. requires detailed high-fidelity observations and measurements of turbine and platform loading due to wind, waves, and currents. However, full-scale and quasi-full-scale experiments require significant financial and temporal investments for construction, experimental testing, and long-term field campaigns. To support the commercial advancement of the offshore wind energy industry, specialized wind tunnel and wave basin experimental facilities are critical to be able to test FOWT designs at small scale under controlled conditions prior to full-scale deployment. Oregon State University (OSU) is internationally known as a leader in water and energy research, development, and testing. The O.H. Hinsdale Wave Research Laboratory (HWRL) and the Wallace Energy Systems and Renewables Facility (WESRF) at OSU have extensive experience building, modeling, monitoring, controlling, and actuating scaled systems. Experiments on wave-structure interaction have been performed at the HWRL since its establishment in 1972. Studies have included the interaction of waves with coastal structures (breakwaters, seawalls, buildings, cylinders, bridges, fixed foundations of offshore wind turbines, etc.) and with floating structures (e.g., wave energy converters, maneuvering of vessels, etc.). Hinsdale is actively used by marine energy technology developers, both for private testing and OSU-collaborative research projects. However, despite the availability of several large-scale facilities for hydrodynamic testing (at OSU and elsewhere in the U.S.), existing experimental laboratories are generally limited in their ability to accurately generate combined wind and wave conditions. The simulation of both wind and waves in experimental testing is complicated due to a number of constraints, including: [i] incompatible similitude laws governing the wind and waves for scaled experiments, [ii] producing accurate wind over a large enough control volume via fans, and [iii] generating wind that reasonably represents the atmospheric boundary layer in existing wave basins/flumes. Hence, physical test data providing insight into the simultaneous wave- and wind-structure response of floating offshore wind components can be difficult to generate. Given the aforementioned challenges in classic hydrodynamic experiments, the motivation of this project is to establish a real-time hybrid simulation (RTHS) approach that can apply aero- and hydro-dynamic loading by augmenting wave-only experimental facilities with virtual aerodynamic forces through numerical models representing the remaining dynamic forces. RTHS is a physical-numerical approach that partitions a prototype system into physical and numerical sub-assemblies that interact with each other through actuators and sensors in real time. In coupling physical and numerical models, the hybrid simulation approach applied herein is ideal for problems with: (1) structures subjected to different scaling laws, such as floating offshore wind turbines subjected to combined aero/hydro-dynamic loading, (2) structures that are too large or complex to be tested entirely in a laboratory setting, such as deep-water mooring applications, and (3) component testing, where the behavior of a portion of the assembly is uncertain but still interacts with other portions of the structure, such as testing the fatigue life of turbine blades. Few U.S. experimental facilities are able to test simultaneous aero- and hydro-dynamic loading and none can accurately produce aero/hydro-dynamic response on scaled FOWT models due to conflicting similitude laws between the wind (commonly Reynolds) and the waves (commonly Froude). To aid in accelerating the development of the U.S. floating offshore industry, there is a significant need to develop a flexible, modular framework that can expand the capacities of existing wave-only laboratories. The project goal is to demonstrate a hydrodynamic real-time hybrid simulation (hydro-RTHS) framework that couples numerical wind and physical waves acting on a FOWT, thus representing simultaneous aero/hydro-dynamic loading. The FOWT is partitioned into a full-scale numerical sub-assembly associated with the aerodynamics and a model-scale physical sub-assembly associated with the hydrodynamics. The numerical-physical partition associated with hydro-RTHS mitigates scaling constraints by supplying different scaling laws to the physical and numerical sub-assemblies. Herein, length, force, and time are scaled and exchanged between the sub-assemblies using Froude scaling to represent the open-channel flow in the physical sub-assembly. Other similitude laws could also be utilized depending on the problem definition. It is envisioned that the ability to model FOWTs under waves and wind, with mitigation of similitude distortions, would result in reduced development costs (currently, FOWT concept development is performed with full-size pro- totypes at enormous expense and risk) and increase the reliability of the FOWT industry (since extreme wave and wind conditions and contingency events can be tested safely in a controlled environment).

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Low-Cost Sulfur Thermal Storage for Solar Industrial Process Heat Applications

Industrial process heat (IPH) is one of the largest energy demands in U.S., representing about 10% of all domestic energy consumption. Fuel costs to generate this industrial process heat are generally a top three cost for industry, a major component in American manufacturing competitiveness. Roughly 60% of US IPH demand (about 6,500 TBtu annually) falls in the medium-temperature range of 100–250 °C. While concentrated solar thermal (CST) technologies can provide a cost-effective source of heat in this temperature range, solar intermittency limits their adoption in industries that operate 24/7. Element 16 Technologies, Inc. developed a low-cost sulfur thermal energy storage (TES) technology to bridge this gap by capturing excess solar heat during the day and dispatching it reliably during non-solar hours. The core innovation is the use of sulfur, an abundant, industrial waste byproduct that costs ten times less than molten salt used in commercial TES systems. The overall goal of the project was to advance the design and development of molten sulfur TES to a manufacturing-relevant prototype stage for solar industrial process heat applications, while establishing and validating a realistic pathway to commercial success. Key tasks included corrosion and mechanical durability testing to identify cost-effective materials, design investigations using physics-based simulation tools, techno-economic evaluations of system lifetime costs, and pilot-scale testing for performance verification. Corrosion testing of steel alloys under cyclic molten sulfur conditions showed that austenitic stainless steels in the 300 series performed particularly well, with no structural degradation of welds or joints. Thermal cyclic testing of pilot sulfur TES units up to 1.5 MWh quantified charge/discharge rates, heat losses, round-trip efficiency and validated the system's capability to operate effectively under intermittent charging conditions. A techno-economic model, informed by sulfur TES performance model validated using pilot test data, showed that hybrid solar+sulfur TES+NG boiler systems are economically competitive with incumbent natural gas boilers for multiple locations in the southwest US. In summary, this project established molten sulfur TES as a technically viable pathway to improve economic competitiveness of American manufacturing by lowering the cost of solar industrial process heat.

14 SOLAR ENERGY↗

DOE OSTI2024

Scale up, Field Testing, and Optimization of Nontoxic, Durable, Economical Coatings for Control of Invasive mussels at Hydropower Facilities (Final Report for CRADA 527)

In this effort, Pacific Northwest National Laboratory (PNNL) demonstrated the technical maturation of a durable, economical, and nontoxic coating (Superhydrophobic Lubricant Infused Composite, SLIC) that prevents invasive mussels and other unwanted organisms from growing on hydropower and marine structures. The physical characteristics of SLIC were measured using a variety of industry standard methods, just as a commercially available paint would, to show that it can rival other antifouling paints on the market not just in antifouling efficacy, but in structural integrity. SLIC also underwent extensive field testing in diverse field sites across the US to demonstrate that it is effective in varying environments. Engagement with industrial partners showed there is continued interest and need for a cost-effective, durable antifouling coating such as SLIC.

13 HYDRO ENERGY↗

DOE OSTI2025

Hyperelastic nature of the Hoek–Brown criterion

In this article, we propose a nonlinear elasto-plastic model, for which a specific class of hyperbolic elasticity arises as a straight consequence of the yield criterion invariance on the plasticity level. We superimpose this nonlinear elastic (or hyperelastic) behavior with plasticity obeying the associated flow rule. Interestingly, we find that a linear yield criterion on the thermodynamical force associated with plasticity results in a quadratic yield criterion in the stress space. This suggests a specific hyperelastic connection between Mohr–Coulomb and Hoek–Brown (or alternatively between Drucker–Prager and Pan–Hudson) yield criteria. We compare the elasto-plastic responses of standard tests for the Drucker–Prager yield criterion using either linear or the suggested hyperbolic elasticity. Notably, the nonlinear case stands out due to dilatancy saturation observed during cyclic loading in the triaxial compression test. We conclude this study with structural finite element simulations that clearly demonstrate the numerical applicability of the proposed model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗

DOE OSTI2025

Design and Fabrication of Polyisocyanurate Foams toward Significantly Enhanced Thermal Resistivity

Developing high-performance thermal insulation is vital for addressing the ongoing global demand for reduced energy costs. Polyisocyanurate (PIR) foams are commonly used in residential and commercial buildings and in various industrial applications owing to their relatively high thermal insulation properties and fire resistivity. Here, this study aims to further improve the thermal resistivity of PIR foams by (1) incorporating low thermal conductivity blowing agents; (2) tailoring the anisotropy of their cells; (3) tuning polymeric isocyanate quantities; and (4) incorporating a facer barrier, while using steps that easily integrate into current manufacturing processes for PIR foams. The resulting PIR foams exhibit a significant enhancement in thermal resistivity, achieving initial values as high as 8.3 h·ft 2 ·°F/Btu/in., commonly abbreviated as R-8.3/in., which is a 20% improvement compared with that of commercially used PIR foams that achieve approximately R-7/in. The detailed analysis of thermal conductivity measurements, mechanical testing, and morphological characterization elucidates the structure–property relationships. The developed high-performance PIR foams provide a critical pillar for next-generation high-performance insulation, offering promising thermal insulation for buildings and many other applications that have a significant effect on global energy costs.

Anisotropic pores↗

DOE OSTI2025

Molten Salt Synthesis of Increased (100)-Facet and Polycrystalline Nickel Oxide Nanoparticles for the Oxygen Evolution Reaction: Impact of Facet and Crystallinity on Electrocatalysis

Nickel oxide nanocubes with increased (100) surface facet presence (NiO(100)) were synthesized through a molten salt synthesis procedure to probe their oxygen evolution reaction (OER) activity in order to investigate the relationship between the surface facet and OER performance. While altering the synthesis parameters to decrease NiO(100) particle sizes and agglomeration, a polycrystalline NiO nanoparticle system formed from using Li2O as a Lux-Flood base (labelled Li2O-MSS NiO, where MSS stands for molten salt synthesis). This novel synthesis was further elaborated and the obtained materials were also tested for OER activity. After thorough structural characterization to determine crystallinity, lattice spacings, and elemental distribution, their OER activity was compared versus high surface area NiO(111) nanosheets in a three-electrode rotating disk electrode (RDE) system. The activity trend of (111) > Li2O-MSS > (100) was observed. This decrease in activity of the nanocube and polycrystalline samples was explained by differences between theoretical and experimental conditions, differences in ink rheology and resulting catalyst layer properties, and significant agglomeration seen in the imaging of the sample. Methods for improving the OER activity of these samples are discussed in the conclusion of this study.

08 HYDROGEN↗

DOE OSTI2024

Uncertainty-Aware, Structure-Preserving Machine Learning Approach for Domain Shift Detection From Nonlinear Dynamic Responses of Structural Systems

Complex structural systems deployed for aerospace, civil, or mechanical applications must operate reliably under varying operational conditions. Structural health monitoring (SHM) systems help ensure the reliability of these systems by providing continuous monitoring of the state of the structure. SHM relies on synthesizing measured data with a predictive model to make informed decisions about structural states. However, these models—which may be thought of as a form of a digital twin—need to be updated continuously as structural changes (e.g., due to damage) arise. We propose an uncertainty-aware machine learning model that enforces distance preservation of the original input state space and then encodes a distance-aware mechanism via a Gaussian process (GP) kernel. The proposed approach leverages the spectral-normalized neural GP algorithm to combine the flexibility of neural networks with the advantages of GP, subjected to structure-preserving constraints, to produce an uncertainty-aware model. This model is used to detect domain shift due to structural changes that cannot be observed directly because they may be spatially isolated (e.g., inside a joint or localized damage). This work leverages detection theory to detect domain shift systematically given statistical features of the prediction variance produced by the model. The proposed approach is demonstrated on a nonlinear structure being subjected to damage conditions. In conclusion, it is shown that the proposed approach is able to rely on distances of the transformed input state space to predict increased variance in shifted domains while being robust to normative changes.

Algorithms↗

DOE OSTI2025

Nanoscale structural evolution and phase transformation of geopolymers: In situ SAXS/WAXS investigation under uniaxial tension at elevated temperatures

This investigation delves into the degradation mechanisms of high-density polyethylene geomembranes (PE GMXs) under a spectrum of conditions, replicating real-world scenarios within a rigorously controlled laboratory setting. The treatment protocols applied induced a notable increase in the crystallinity of the treated specimens relative to the untreated controls. Small-angle x-ray scattering (SAXS) analysis identified an initial long period (interlamellar distance) of 16.9 nm for the untreated polymer, which expanded by 19.5% at a strain of 16.7 percent. Conversely, the treated PE GMXs exhibited a more gradual elongation of the long period, with an increase of merely 10.6% at a strain of 23.3 percent. At an elevated temperature of 65°C, both samples exhibited pronounced strain hardening, with the treated PE GMXs demonstrating superior stability even at a strain of 150 percent. Wide-angle x-ray scattering (WAXS) experiments corroborated these observations, revealing that the diffraction patterns of the untreated PE remained stable up to a strain of 16.7%, whereas those of the treated PE remained distinct up to a strain of 46.1 percent. Scanning electron microscopy (SEM) images substantiated the formation of a shish–kebab structure in the treated samples. The study concludes that the geopolymer underwent oxidation and material degradation as a result of the chemical and mechanical treatments, transitioning to a more crystalline state and concomitantly losing its initial elasticity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Developing an oxidation materials ontology for data-driven materials design

Materials data is complex, and managing and storing materials data for use and reuse is a common challenge. An ontology-based data management framework can address these challenges through encoding data attributes and relationships in a flexible way. This presentation discusses the creation of an ontology for alloy oxidation test data and reviews the logic, structure and interoperability of the ontology.

advanced alloy development↗

DOE OSTI2025

Magnetic Flux Density Measurements Inside the Z Environment Chamber During Warm X-Ray Shots

The peak magnetic flux density was measured as 148.7 T in the axial direction, at a distance of 41 inches from the source. This value is likely accurate as all field components fell within the 3 dB bandwidth of the accompanying balun, with the peak field component at 3.1 kHz. No field structure could be identified during the test series, suggesting the Z-pinch may create a “mode-stirred” EM environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Volumetric carrier injection in InGaN quantum well light emitting diodes

InGaN/GaN quantum well (QW) light emitting diodes (LEDs) are essential components of solid-state lighting and displays. However, the efficiency of long wavelength (green to red) devices is inferior to that of blue LEDs. To a large degree, this occurs because the equilibration of injected holes between multiple QWs of the active region is hindered by GaN quantum confinement and polarization barriers. This drawback could be overcome by volumetric hole injection into all QWs through semipolar QWs present on the facets of V-defects that form at threading dislocations in polar GaN-based structures. In this work, we have tested the viability of this injection mechanism and studied its properties by time-resolved and near-field spectroscopy techniques. Here, we have found that indeed the hole injection via the V-defects does take place, the mechanism is fast, and the hole spread from the V-defect is substantial, making this type of injection feasible for efficient long wavelength GaN LEDs.

InGaN/GaN quantum wells↗

DOE OSTI2026

A 3D-Printed Millimeter-Wave Inline Waveguide-to-Coplanar-Waveguide Transition to Enable Dense Spectrometer Arrays for Intensity Mapping Surveys

We present a 3D-printed millimeter-wave, octave-bandwidth, in-line waveguide-to-coplanar-waveguide transition designed to enable focal planes with dense arrays of on-chip spectrometers. These arrays will enable compelling surveys of the large-scale structure of the universe through millimeter-wave intensity mapping. The transition consists of a four-step ridge-waveguide transformer that couples light from a rectangular waveguide onto a coplanar waveguide via an electrical connection made with indium bump bonds. We develop a tolerance-aware optimization approach to identify high-performance transition geometries that are robust to manufacturing variations; the same formulation can be applied to other tolerance-sensitive design problems. We also describe the implementation of a custom apparatus and procedure for bump-bonding a silicon chip to a metallized 3D-printed component. We detail the fabrication of the coplanar waveguide chip and three-dimensional waveguide structure, simulations and metrology of a test device, and room temperature reflectance measurements of this device. The room temperature metrology and reflection measurements are consistent with a model that predicts a coupling efficiency of $\mathord{\sim} 95\%$ at cryogenic temperatures in the 85-170 GHz frequency range.

Stover, Austin [Chicago U.; Chicago U., KICP] (ORC↗

DOE OSTI2026

PM-HIP Mechanical Data Archive

This is the mechanical testing data archive from a neutron irradiation campaign of nuclear structural alloys fabricated by powder metallurgy with hot isostatic pressing (PM-HIP). Data in this archive include uniaxial tensile testing data, fractography of selected tensile bars, and nanoindentation. The irradiation campaign was designed to facilitate a direct comparison of PM-HIP to conventional casting or forging. Five common nuclear structural alloys were included in the campaign: 316L stainless steel, SA508 pressure vessel steel, Grade 91 ferritic steel, and Ni-base alloys 625 and 690. Irradiations were carried out in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) to target doses of 1 and 3 displacements per atom (dpa) at target temperatures of 300ºC and 400ºC through the DOE Office of Nuclear Energy, Nuclear Science User Facilities (NSUF) project 15-8242.

Wharry, Janelle↗

DOE OSTI2026

Fractography

Wharry, Janelle↗