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DOE OSTI2024

Emulator-Based Bayesian Calibration of the CISNET Colorectal Cancer Models

Purpose To calibrate Cancer Intervention and Surveillance Modeling Network (CISNET)'s SimCRC, MISCAN-Colon, and CRC-SPIN simulation models of the natural history colorectal cancer (CRC) with an emulator-based Bayesian algorithm and internally validate the model-predicted outcomes to calibration targets.Methods We used Latin hypercube sampling to sample up to 50,000 parameter sets for each CISNET-CRC model and generated the corresponding outputs. We trained multilayer perceptron artificial neural networks (ANNs) as emulators using the input and output samples for each CISNET-CRC model. We selected ANN structures with corresponding hyperparameters (i.e., number of hidden layers, nodes, activation functions, epochs, and optimizer) that minimize the predicted mean square error on the validation sample. We implemented the ANN emulators in a probabilistic programming language and calibrated the input parameters with Hamiltonian Monte Carlo-based algorithms to obtain the joint posterior distributions of the CISNET-CRC models' parameters. We internally validated each calibrated emulator by comparing the model-predicted posterior outputs against the calibration targets.Results The optimal ANN for SimCRC had 4 hidden layers and 360 hidden nodes, MISCAN-Colon had 4 hidden layers and 114 hidden nodes, and CRC-SPIN had 1 hidden layer and 140 hidden nodes. The total time for training and calibrating the emulators was 7.3, 4.0, and 0.66 h for SimCRC, MISCAN-Colon, and CRC-SPIN, respectively. The mean of the model-predicted outputs fell within the 95% confidence intervals of the calibration targets in 98 of 110 for SimCRC, 65 of 93 for MISCAN, and 31 of 41 targets for CRC-SPIN.Conclusions Using ANN emulators is a practical solution to reduce the computational burden and complexity for Bayesian calibration of individual-level simulation models used for policy analysis, such as the CISNET CRC models. In this work, we present a step-by-step guide to constructing emulators for calibrating 3 realistic CRC individual-level models using a Bayesian approach.

artificial neural networks↗

DOE OSTI2026

Transplatformer: translating toxicogenomic profiles between generations of platforms

Background Transcriptomic profiling technologies have advanced the analysis of biological and toxicological responses. However, substantial differences in probe design, dynamic range, gene coverage, and preprocessing pipelines across platforms introduce artifacts that limit cross-study integration and hinder the reuse of historical datasets. We aim to develop computational methods for accurate cross-platform translation to maximize the value of legacy resources. Results We present TransPlatformer a deep learning framework for translating gene expression profiles across heterogeneous toxicogenomics platforms. TransPlatformer employs a novel attention-based architecture to map high-dimensional fold-change vectors from legacy microarray technologies to current platforms. Models are trained and evaluated using DrugMatrix, spanning three technological generations. We investigate mixed-tissue, single-tissue, and cross-tissue training paradigms and benchmark performance against multilayer perceptron and matrix-completion baselines. In mixed-tissue training, TransPlatformer achieves a greater than 50% reduction in mean absolute error (0.043 vs. 0.09) and nearly doubles Pearson correlation ( ≈ 0.71 vs. 0.37) relative to baseline methods. Importantly, TransPlatformer preserves rare but biologically meaningful over- and under-expressed signals, with mean absolute error below 0.22. Single-tissue models yield further improvements for well-represented organs, such as a 10% reduction in liver mean absolute error, while underscoring the need for data augmentation strategies in low-sample tissues.ra Conclusions TransPlatformer provides an effective and scalable computational solution for cross-platform transcriptomic translation. By enabling biologically faithful harmonization of gene expression data, the proposed approach facilitates the reuse of legacy toxicogenomics datasets, enhances downstream biomarker discovery, and supports more reproducible predictive modeling in toxicology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Laser damage of crazed electron-beam high-reflectors following infrared and ultraviolet irradiation in the nanosecond pulse regime

Laser damage of optical components can be a limiting factor in scaling the energetics of high-peak and average power laser systems. Specifically for optical coatings, damage under nanosecond pulsed irradiation is initiated by pre-existing defects in the coating layers, including those that cause discontinuities in the structure, like craze lines. Crazing or cracking in a multilayer dielectric optical coating is induced when the overall coating stress is sufficiently tensile, and is an occasionally observed issue when employing more porous deposition techniques like electron-beam evaporation. Here, in this study, electron-beam high-reflectors were fabricated utilizing process parameters that are known to induce crazing based on prior processing history to systematically evaluate the impact of crazing on reflector damage performance for 1064 and 355 nm lasers. The crazing that was observed was apparently nucleated at nodular defects. When the cross-section of these nodules was investigated, it was observed that there were cracks into the fused silica substrate of approximately 5 µm in depth. The craze lines were irradiated with 1064 and 355 nm light at fluences slightly above the onset of damage initiation fluence of the coating. The 1064 nm irradiated sub-apertures exhibit laser damage but with no spatial correlation with the craze line, whereas the 355 nm irradiated area exhibited many damage sites along the craze line. Finite-difference time-domain electric-field simulations were conducted, and ∼2× field amplification in hafnia was observed for the 355 nm wavelength case. The laser damage can be attributed to a slight electric-field intensification coincidental with an area where UV damage-prone precursors are known to occur. The 355 nm laser damage in uncoated fused silica substrates has been previously correlated to initiate through localized UV absorption at the broken silica bonds in the tips of fractures.

Harthcock, Colin [Lawrence Livermore National Labo↗

DOE OSTI2026

Soft X-ray reflection ptychography

Scanning transmission X-ray microscopy and ptychography have become mature tools for high-resolution, element-specific imaging of nanoscale structures. However, transmission geometries impose stringent constraints on sample thickness and preparation, thereby limiting investigations of extended or bulk specimens, especially in the soft X-ray region. Here, we demonstrate reflection-geometry soft X-ray ptychography as a robust imaging mode. Instrumental feasibility and spatial resolution are established using a lithographically defined Siemens star and barcode test pattern on a multilayer substrate. We empirically demonstrate a full-pitch spatial resolution of ca. 45 nm from Fourier ring correlation analysis of the reconstructed object. The results highlight the potential of the reflection geometry for nondestructive X-ray studies of materials without the need for transmissive samples.

Guenzing, Damian [Lawrence Berkeley National Labor↗

DOE OSTI2026

Adaptive nonlinear wavefront shaping in layered TMDs

Two-dimensional transition metal dichalcogenides are promising candidates for nonlinear photonics applications, offering strong nonlinear susceptibility and compatibility with integrated platforms. Although considerable effort has been devoted to manipulating second harmonic generation in these materials, the dynamic control of nonlinear wavefronts remains largely unexplored. Metasurfaces have enabled significant progress in nonlinear beam engineering, yet their practical implementation is limited by low conversion efficiencies and restricted design flexibility. In this work, we employ feedback-based wavefront shaping using spatial light modulators to enhance SHG from pyramid-like WS 2 multilayer structures by over three orders of magnitude in selected spatial regions. This approach allows us to program nonlinear holograms and dynamically shape the SHG signal through phase-only modulation, opening new possibilities for nonlinear imaging, optical information processing, and data communication.

Mavian, Alex [Rensselaer Polytechnic Inst., Troy, ↗

DOE OSTI2026

Redefining precision interferometry and spectroscopy with high-performance optical interference coatings

High-performance optical interference coatings have transformed precision interferometry and spectroscopy by enabling unparalleled control over light–matter interactions. This review explores recent innovations in ion-beam sputtered amorphous dielectric, as well as substrate-transferred crystalline coatings, and their impact on systems at the forefront of precision metrology. These state-of-the-art coating techniques generate multilayers with ultralow optical losses, yielding mirrors with exceptional reflectivity. Refinements in their noise performance push the ultimate limits of sensitivity, resolution, and stability in demanding laser-based metrology applications. These technologies underpin the most advanced timekeeping and spatial measurement tools, enabling high-finesse reference cavities for the world’s most precise optical atomic clocks and low-noise reflective test masses for km-baseline gravitational-wave detectors. Emerging hybrid designs combining these techniques expand access to the mid-infrared spectral region, enabling the first ultralow-optical-loss coatings in the 3000–5000 nm wavelength range for enhanced spectroscopy and trace-gas detection. We highlight how these technologies redefine coating performance metrics and set new benchmarks in quantum science, fundamental physics, and precision optical sensing.

Cole, Garrett D. [University of Arizona, Tucson, A↗

DOE OSTI2025

New amphiphilic complexes with luminescent rare-earth ions

Organic compounds containing luminous rare-earth ions are of interest for numerous nanophotonic and plasmonic applications, including nanoscale lasers, biosensors, and optical magnetism studies. Optical studies of Eu 3+ complexes revealed that ultra-thin LB monolayers are highly luminescent even when deposited directly on plasmonic metal, which makes these materials very promising for plasmonic applications and studies, including control and enhancement of magnetic dipole emission with a plasmonic environment. In this work, we synthesize amphiphilic complexes with various rare-earth ions Nd 3+ , Yb 3+ , and DPT ligands and show that they all are suitable for monolayer or multilayer deposition with the Langmuir–Blodgett (LB) technique. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2024

Oxide dissolution and oxygen diffusion scenarios in niobium and implications on the Bean–Livingston barrier in superconducting cavities

We generalize a native Nb2O5 dissolution model [G. Ciovati, Appl. Phys. Lett. 89, 022507 (2006)] to sequential overlayer dissolutions, multilayer dissolution, and realistic temperature profiles, which may be applicable to other materials. The model is applied to secondary ion mass spectrometry depth profile measurements for varying temperature profiles and two-step oxide dissolution in Nb and found to agree well. In the context of the Meissner screening response due to impurity profiles on the length scale of the London penetration depth, the shallow diffusion of O impurities results in a substantial decrease in the peak supercurrent density near the surface. In this framework, oxide dissolution and oxygen diffusion can account for a rise in peak supportable magnetic field in SRF cavities with baking time and a suppression after the optimal baking time is reached, in good agreement with peak-field baking temperatures and times as well as recent quench field measurements.

Lechner, Eric↗

DOE OSTI2024

Novel ceramic capacitors with ultrahigh energy density and efficiency (Final Technical Report)

Antiferroelectric ceramics are a special class of material that have shown great potential as the dielectric in electrical capacitors due to their high energy- and power-density. During each charge-discharge cycle, the ceramic undergoes transformation to a ferroelectric phase and resumes its antiferroelectric phase. The hysteresis associated with the transitions leads to a mediocre energy efficiency and service lifetime of antiferroelectric capacitors and, hence, their almost absence in commercial products. Under the support of this research project, we first formulated a universal lattice-compatibility theory that included electrostatic polarization energy along with elastic energy and thermal energy to understand the origin of the hysteresis in antiferroelectric oxides. Guided by this compatibility theory, we conducted high-throughput density functional theory (DFT) calculations to assess chemical modifiers and their effect on crystal structures of 400+ PbZrO 3 -based compositions. Down-selected compositions were experimentally validated for their suppressed hysteresis and higher energy efficiency. The verified low-hysteresis compositions were then expanded to an antiferroelectric ceramic library with nearly 500 new compositions (more than 1,500 samples) using high-throughput experiments involving ceramic synthesis and property screening. The large quantity of data generated (theory and experimental) in these tasks were processed by machine-learning techniques and identified trends were fed to the next iteration. In the end, we successfully discovered four compositions with near-zero hysteresis, yielding a world-record energy efficiency of 98.2% at an energy density of 3.0 J/cm 3 . Furthermore, our antiferroelectric ceramic capacitor reaches 79.5 million charge-discharge cycles lifetime, a factor of 80 enhancement over previous antiferroelectric ceramics with large hysteresis. These research accomplishments have not only met the milestones set in the SOPO, but also led to two patent filings, three journal publications (one of them was in Advanced Materials, impact factor 29.4), and nine oral presentations at various venues. Through the course of the project, three postdocs, four Ph.D. students, and one M.S. student were trained. In short, our project established a new methodology in searching next-generation functional ceramics on the fundamental side and discovered several high-efficiency antiferroelectric compositions for capacitors on the applied side. Once fabricated into the multilayer form for commercial applications, these ceramic capacitors can potentially enable the high temperature high power density DC-link capacitors that are critical for the next generation inverters in electric vehicles. The project also significantly contributed to the nation’s workforce development in the STEM fields.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Safety in Artificial Intelligence: Challenges and Opportunities for the U.S. National Labs and Beyond

This report discusses the importance of the critical and underexplored topic of artificial intelligence (AI) safety, as highlighted during the “Strategy Alignment on AI Safety” workshop convened at Lawrence Livermore National Laboratory (LLNL) in April 2024. Through a summary of keynote talks, panel discussions, and breakout sessions, world-leading AI safety experts from academic, industry, national labs, and government agencies clearly agree on the need for and importance of large-scale investments for research and capabilities in AI safety. With the field innovating at unprecedented rates, there is increasing urgency to develop novel evaluation methodologies that allow full considerations of risks/threats of AI technologies in different domains. Quantitative metrics and effective methodologies that can evaluate and audit the “safeness” of how a given AI technology is trained, deployed, or regulated are, at best, nascent for certain scenarios or, more commonly, nonexistent. This maturation gap presents the possibility of serious threats to national security, and further inaction may have serious consequences. Additionally, the gap between the public’s and research community’s perceptions of AI risks/rewards is significant. While numerous voices from the AI community have expressed concern that the risks could be so high that future AI systems could inflict extinction-level damage to humanity if deployed incorrectly, the public largely is aware only of risk in low-impact scenarios. This discrepancy highlights the crucial need for researchers to articulate to governmental bodies what, why, and when various AI risks matter as part of motivating funding requests. Thus, the call to action for this community is to pursue AI safety as a “Big Science” project on a scale comparable to the Manhattan Project. High risks and high payoffs are on the table, but safe AI is a fast-moving target, and large-scale investments are needed to guide development of this technology in a responsible way. We highlight the need for a multilayered solution combining the development of new methods and algorithmic approaches to mitigate threats with an active participation of the government(s) in setting high industry standards and regulations based on state-of-the-art technology. The U.S. Department of Energy (DOE) national laboratories have served as leading institutions for scientific innovation in the U.S. for more than 70 years. Drawing on their expertise in the AI community and their history of safeguarding critical and sensitive information, and as we look to the future, national labs are the best choice for evaluating and safeguarding AI technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Understanding the optoelectronic properties of doped 2D organic-inorganic halide perovskite quantum wells: towards efficient quantum well IR photodetectors

Metal halide perovskite (MHP) multiple quantum wells which consist of multilayers of alternate organic and inorganic layers exhibit large exciton binding energies due to the dielectric confinement between the inorganic and organic layers. These naturally formed multiple quantum wells have strong spin-orbit coupling (SOC) due to the presence of heavy elements in their crystal structures. Although the fundamental properties of 2D MHPs are far from being entirely understood, it is widely accepted that their band edge absorption coefficient results from strong exciton interactions. However, studies demonstrating how different exciton interactions and doping effects influence electronic traps and disorder on the band edge absorption coefficient of 2D MHPs have not been demonstrated. Understanding these interactions in MHPs will allow us to access low energy optical transitions for the fabrication of solution processable short-to-mid-wavelength IR photodetectors (1 – 8 μm). Moreover, upon doping, it is possible to move the Fermi energy into the conduction band (CB) to favorably promote the transport of charges in a working device. Herein, we study the development of 2D MHPs having strong SOC, high carrier mobility, and tunable quantum well structures. Our studies shed light on the design and modulation of fundamental physical phenomena by carefully elucidating the role of dopants (n-type and p-type), exciton heterogeneity, orientation, structure, and bias stress effects on the performance of MHPs as potential IR photodetectors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Characterization of Build Parameters and Microstructure in Low Heat Input WAAM of Ni-Based Superalloy Haynes 282

Ni-based superalloy Haynes® 282® is being targeted for various applications in advanced power generation systems for its superior fabricability, weldability, and excellent high temperature creep and corrosion performance. This process optimization study aims to use a low heat-input, high deposition rate, controlled Gas Metal Arc Welding (GMAW) process, Cold Metal Transfer (CMT) by Fronius, attempting to achieve fully dense fabrication and possibly avoid the need for HIP. Twenty-one multilayer blocks (~25x100x40 mm3) were deposited to explore a large set of build parameters variations that focused on varying the travel speed from 14 to 42 inches per minute (ipm) and wire feed speed from 150 to 450 ipm. A strong correlation has been observed between arc energy – controlled primarily by travel and wire feed speed. Initial visual inspection, internal microstructural examination, and computed tomography (CT) have been used to determine the effects of built parameters on evolution of internal porosity and defects. Scanning electron microscopy techniques enabled structural and compositional imaging of heterogeneity and changes in microstructural properties.

additive manufacturing↗

DOE OSTI2025

Magnetism in Moiré Materials

This project focused on the theory of the electronic properties of magnetic moire materials. Moire materials can be formed by overlaying two or more two-dimensional crystals that are either semiconductors or semimetals and establishing a moire pattern. Low-energy electronic properties are then described by a continuum model with crystalline periodicity. Moire materials are therefore artificial two-dimensional crys- tals whose periodicity is at the tens of nanometers scale, increasing the unit cell area by a factor of about 10,000 compared to real crystals. They are important because the main tuning knob of chemistry, the number of electrons per effective atom or molecule (the analog of the number of electrons per unit cell in real crystals), can be shifted by more than one simply by using electrical gates. The research covered two diffeerent classes of moire materials, graphene multilayers twisted to a rotation angle at which correlations are strong, and transition metal dichalcogenide semiconductors. The proposal identifed one project in each area both related very broadly to magnetism: i) Advancing understanding of broken spin-valley and sublattice symmetries in Magic Angle Twisted Bilayer Graphene and ii) Developing the theory of itinerant electron magnetism in Gamma-valley and K-valley transition metal dichalcogenide moire materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Characterization of Build Parameters and Microstructure in Low Heat Input WAAM of Ni-Based Superalloy Haynes 282

additive manufacturing↗

DOE OSTI2025

Isolation and conversion of electrolyte components into a value-added product

The overall objective of this work was to develop a process for effectively (i) recycling the electrolyte components from the end-of-life batteries and reduce the environmental hazard, (ii) understand the fundamental differences between pristine and recycled electrolyte components, (iii) electrochemically and analytically evaluate the recycled electrolyte components and (iv) establish deviations from the pristine electrolyte, and effectively separation of value-added product. We focused on determining scaling up the electrolyte recovery process by distillation of end-of-life batteries to get yield enough to use it for electrolyte formulation of reuse in the battery cell. The used cells from the ORNL battery manufacture facility (BMF)as well as received from the industry partner, Austin Elements Inc., was scaled to 10 used multilayered pouch cells in each batch of distillation and systematically separated and identified the electrolyte components of the used cells with FTIR and NMR studies. We were able to recovery 10g of solvent mass from the used pouch cells. NMR spectroscopy showed that the solvent was pure EMC,DMC and the sample was used to make a new battery cell. The end-of-life battery, it was noted that some cells were visually drier than the other cells and were more advanced in aged. In that case, even though the same distillation conditions were utilized, no usable mass of electrolyte solvent was recovered. It is expected that most of the solvent was decomposed during the battery charge-discharge cycling. The solid salt residue was separated by chemical and water treatment processes. Components of resulting solid product was analyzed by XRD and XPS measurements. The solid products are very much related to the salts used in the electrolyte solution.

25 ENERGY STORAGE↗

DOE OSTI2025

Isolation and Conversion of Electrolyte Components into a Value-Added Product

The overall objective of this work was to develop a process for effectively (i) recycling the electrolyte components from the end-of-life batteries and reduce the environmental hazard, (ii) understand the fundamental differences between pristine and recycled electrolyte components, (iii) electrochemically and analytically evaluate the recycled electrolyte components and (iv) establish deviations from the pristine electrolyte, and effectively separation of value-added product. We focused on determining scaling up the electrolyte recovery process by distillation of end-of-life batteries to get yield enough to use it for electrolyte formulation of reuse in the battery cell. The used cells from the ORNL battery manufacture facility (BMF) as well as received from the industry partner, Austin Elements Inc., was scaled to 10 used multilayered pouch cells in each batch of distillation and systematically separated and identified the electrolyte components of the used cells with FTIR and NMR studies. We were able to recovery 10g of solvent mass from the used pouch cells. NMR spectroscopy showed that the solvent was pure EMC, DMC and the sample was used to make a new battery cell. The end-of-life battery, it was noted that some cells were visually drier than the other cells and were more advanced in aged. In that case, even though the same distillation conditions were utilized, no usable mass of electrolyte solvent was recovered. It is expected that most of the solvent was decomposed during the battery charge-discharge cycling. The solid salt residue was separated by chemical and water treatment processes. Components of resulting solid product was analyzed by XRD and XPS measurements. The solid products are very much related to the salts used in the electrolyte solution.

25 ENERGY STORAGE↗

DOE OSTI2025

COMSOL Results for the Nominal Steady-State Operation of the Proposed 95-MW LEU Silicide Core for HFIR Conversion

Engineering design studies are being performed to determine the feasibility of converting the High Flux Isotope Reactor (HFIR) from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel at Oak Ridge National Laboratory. This activity is sponsored by the Office of Reactor Conversion and Uranium Supply (ORCUS) under the auspices of the US Department of Energy National Nuclear Security Administration’s Office of Material Management and Minimization. HFIR is a very high flux, pressurized, light water–cooled and moderated, flux trap–type research reactor with a core made of involute shaped U 3 O 8 /Al cermet fuel plates and coolant channels. HFIR currently operates at a thermal power of 85 MW and supports key national and international missions in neutron scattering, isotope production, materials/fuels irradiation, neutron activation analysis, gamma irradiation, and neutrino research. Advanced multiphysics computational fluid dynamics models have been developed in the COMSOL Multiphysics software to simulate the steady-state operating conditions for the proposed low-and high-density LEU U 3 Si 2 -Al (uranium silicide dispersion) fuel designs. The COMSOL models for HFIR inner and outer fuel element models incorporate various essential inputs and physics such as spatially dependent nuclear heat deposition, multilayer heat conduction, conjugate heat transfer, turbulent flows (using Reynolds-averaged Navier Stokes turbulence models), structural mechanics (thermal–structural interactions and fuel swelling), and oxide layer build-up. This report presents the best-estimate thermal hydraulics results for the low- and high-density optimized silicide LEU core designs at 95 MW steady-state nominal operation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Tunable Few-Layer van der Waals Crystals and Heterostructures as Emerging Energy and Quantum Materials (Final Technical Report)

2D and layered (van der Waals) semiconductors offer extraordinary opportunities for manipulating optically excited charge carriers, many-body excitations, and non-charge based quantum numbers. To date, research has focused on a limited group of materials, mostly transition metal dichalcogenides in the monolayer limit. Other van der Waals semiconductors, and especially few-layer to multilayer crystals and their heterostructures, carry large potential for the discovery of phenomena of interest for future energy and information technologies. But they remain largely unexplored, often due to a lack of access to high-quality materials and approaches for measuring their properties at the relevant scales. The goal of this project was to develop an EPSCoR-State/National Laboratory Partnership that addresses the challenges of preparing high-quality van der Waals semiconductors and of probing their structure, composition, and especially their optoelectronic and photonic properties, near the atomic scale using electron microscopy techniques. A central component of the project was the development of advanced methods for electron microscopy and electron-excited spectroscopy, taking advantage of unique samples as well as leading capabilities and expertise at the partner institutions. Efforts to advance leading-edge techniques was supported by ancillary developments, such as precision sample preparation for electron microscopy/spectroscopy, coordinated chemical imaging, and analytical electron microscopy. Experiments in materials synthesis and technique development were closely linked to theory and computation. The results obtained under this project yielded multifaceted benefits to the involved partners and their institutions, DOE-BES, the wider scientific community, and society at large, particularly in the State of Nebraska through dividends from knowledge and human capital generated under the project.

36 MATERIALS SCIENCE↗