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DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗

DOE OSTI2025

Generalized geometric speed limits for quantum observables

Leveraging quantum information geometry, we derive generalized quantum speed limits on the rate of change of the expectation values of observables. These bounds subsume and, for Hilbert space dimension ≥3, tighten existing bounds—in some cases by an arbitrarily large multiplicative constant. Our theoretical results are supported by illustrative examples and an experimental demonstration using a superconducting qutrit. We also derive two upper bounds on the generalized quantum Fisher information in terms of the condition number of the density matrix. One of these bounds applies only to coherent dynamics and depends also on the variance of the Hamiltonian. The other bound depends also on the so-called Wigner-Yanase skew information. These bounds generalize well-known bounds on the symmetric logarithmic derivative quantum Fisher information and are tighter than the existing bounds for sufficiently mixed states (e.g., for sufficiently high temperature thermal states).

open quantum systems & decoherence↗

DOE OSTI2025

Cold Spray Cobalt Magnetostrictive Electromagnetic Acoustic Transducers for High Temperature Structure Monitoring

The Department of Energy’s Advanced Sensors and Instrumentation program seeks to develop and qualify advanced sensors for the nuclear industry. Reliable high temperature and high radiation sensors for detection and characterization of structural flaws in pipes, vessels, and structurally critical components is a weakness for both conventional light water reactors with coolant T-hot approaching 350oC, and for advanced reactors with T-hot temperatures in excess of 500 to 800oC. Magnetostrictive Electromagnetic Acoustic Transducers using a cold spray cobalt coating have been proposed as a sensor design that can withstand these kinds of temperatures and radiation levels to serve as online sensors to detect flaws before cracks, pits, or erosion/corrosion flaws progress to through-wall failures. This report tests cold spray cobalt as part of a magnetostrictive EMAT for high temperature service. Cobalt is known to have strong magnetostrictive properties however the effect of cold spray application is not well studied. This program was surprised to discover that cold sprayed cobalt exhibited little or no magnetostrictive behavior until it was thermally annealed. Following annealing to 650oC however, cold spray cobalt did exhibit a magnetostrictive response. Work to date prior to this milestone report publication showed that magnetostrictive EMAT was successfully tested to 400oC with an alnico permanent magnet. The program plans to extend testing with an electromagnet to higher temperatures. This follow-on work will be reported under subsequent publications or as a revision to this report.

Glass, Samuel W.↗

DOE OSTI2026

Development of in-situ polymerized intrinsically conductive resin and low-cost carbon pigments offering high conductivity for sensing, EMI shielding and lighting protection

Electrically conductive composites are emerging across diverse industries such as electronic, automotive, aerospace, advanced air mobility, biomedical, infrastructure, defense and security offering static charge dissipation, electromagnetic interference shielding, lighting protection, sensing, dicing, corrosion monitoring, etc. Conductivity enhanced composites provide several advantages compared to conventional metals including weight reduction, corrosion resistance, energy efficient processability, tunable properties and multifunctionality. Polymers are typically insulating in nature and require conducting filler for electron transport. However, dispersion and polymer-filler interphases are critical and often disrupt conducting pathways. Besides, conductive fillers such as graphene, carbon nanotube, MXene, silver nanowire, etc. are expensive, limiting their wide adoption in composite industry. On the other hand, a limited number of intrinsically conductive polymers are available among which polyaniline (PANI) has been widely studied due to its high conductivity, thermal and chemical stability. However, PANI is difficult to process and exhibits weak mechanical properties. In brief, there is a significant demand for electrically conductive polymer formulation with cost-effective conducting fillers that offer processability in scale to expand the market of conductivity enhanced materials.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2025

A Novel Protection Scheme for Unbalanced Faults in Inverter Dominated Networks: A Computationally Efficient Algorithm for Entry-Level Relays

Microgrids are now a common practice in distribution systems to increase resilience and reliability. However, microgrid protection remains a critical challenge, considering its requirement to operate in both grid connected and islanded, and the variability in fault characteristics under each mode of operation. This paper presents unbalanced power (S unb ) based fault detection algorithm, which considers local voltage and current unbalances to determine faults in the system. S unb is a computationally efficient fault detection algorithm that is suitable for implementation in the programmable logic of entry level protective relays. In addition, the difference in current and voltage unbalance (D n ) is used to determine the fault type. The proposed method demonstrates high sensitivity and selectivity for line-to-ground (LG), line-to-line (LL), and double line-to-ground (LLG) faults, representing the most common faults in distribution systems. It also allows relay coordination with upstream and downstream protection devices in both island and grid connected operation, while preserving grading margins. The same pickup and time multiplier settings of a particular relay for both modes of operation eliminates the need for adaptive settings, which rely on communication networks. Validation was performed with a hardware-in-the-loop (HIL) setup using Typhoon HIL real time simulator interfaced with three entry-level, SEL 751 relays. Results confirmed the algorithm’s ability to discriminate fault conditions, and determine the fault type under both operating modes, maintain fast detection times, and ensure proper protection coordination.

fault classification↗

DOE OSTI2024

Phonon screening and dissociation of excitons at finite temperatures from first principles

The properties of excitons, or correlated electron–hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron–hole interaction, which is commonly treated as screened solely by electrons within a material. However, nuclear motion can screen this Coulomb interaction as well, with several recent studies developing model approaches for approximating the phonon screening of excitonic properties. While these model approaches tend to improve agreement with experiment, they rely on several approximations that restrict their applicability to a wide range of materials, and thus far they have neglected the effect of finite temperatures. Here, we develop a fully first-principles, parameter-free approach to compute the temperature-dependent effects of phonon screening within the ab initio GW -Bethe–Salpeter equation framework. We recover previously proposed models of phonon screening as well-defined limits of our general framework, and discuss their validity by comparing them against our first-principles results. We develop an efficient computational workflow and apply it to a diverse set of semiconductors, specifically AlN, CdS, GaN, MgO, and SrTiO 3 . We demonstrate under different physical scenarios how excitons may be screened by multiple polar optical or acoustic phonons, how their binding energies can exhibit strong temperature dependence, and the ultrafast timescales on which they dissociate into free electron–hole pairs.

Science & Technology - Other Topics↗

DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗

DOE OSTI2026

Recyclable Materials for Resource Constrained Environments

In-space manufacturing exhibits severe limitations in resources as astronauts are only afforded with the materials that are brought on-board the space craft. Consequently, the use of recyclable and re-usable materials is paramount. Researchers at NLR leverage their expertise in polymer and recycling chemistry to develop material systems capable of high performance applications with intentional consideration on multi-life use through chemical recycling, mechanical recycling, bio-degradation, and thermoforming. Disclosed within this poster presentation are highlighted projects that illustrate several recyclable by design material systems that have been developed.

09 BIOMASS FUELS↗

DOE OSTI2026

Nonlocal Effect of Percolated Particle Networks on Viscoelasticity of Polymer–Filler Nanocomposites: A Mesoscale Simulation Study

With nanoparticles (NPs) as fillers, polymer nanocomposites (PNCs) usually exhibit enhanced mechanical properties. However, a direct connection between the microscopic structural relaxation and macroscopic mechanical properties of PNCs remains to be established. To investigate the micro-to-macro connection, we develop a mesoscale model, in which the NPbridging polymer chains are represented by a dynamic bonded interaction between NPs, and the bulk polymer matrix is implicitly modeled by overdamped Langevin dynamics. Extensive equilibrium simulations are performed to quantify the microscopic dynamics of model PNCs. Systematic analyses of modified Rouse dynamics, dynamic structure factor, and relaxation modulus uncover that the microscopic relaxation dynamics of PNCs are significantly decelerated across different length scales because of nonlocal effects of percolated particle networks a phenomenon that has not been adequately captured in prior simulation studies. We find that NPvolume- fraction and NP-bonding-energy barrier are the two critical variables that affect bulk viscoelasticity the most. The proposed mesoscale model is versatile and provides a powerful framework for studying structure−property relations of different PNCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Evaluation of high-temperature properties of binary, eutectic Ni-X alloys (X = B, Ca, Ce, La, Y, Zr)

We investigated the high-temperature behavior of binary eutectic nickel-base alloys with low-solubility elements, towards developing alloys with new combinations of structural and functional (e.g. thermal or corrosion) properties. Based on thermodynamic screening, we cast binary near-eutectic Ni-B, Ni-Ca, Ni-Ce, Ni-La, Ni-Y, and Ni-Zr alloys and characterized their microstructure and high-temperature properties. All alloys (except Ni-Ca) contain a fine eutectic microstructure, containing submicron alternating lamellae of γ-Ni and continuous intermetallic phases. The eutectic microstructure did not significantly coarsen at 700°C (except for Ni-B), but measurably coarsened in all alloys at 900°C, most quickly in Ni-B, followed by Ni-Ce, Ni-La, Ni-Y, and Ni-Zr. Coarsening in these alloys occurs by fault migration; diffusion within the intermetallic, and its interfacial energy, likely influence coarsening kinetics. At room-temperature, all alloys possess negligible ductility due to the continuous, brittle intermetallic. At 700 and 900°C, the Ni-Zr alloy showed the best combination of strength and ductility. Oxidation experiments at 900°C on Ni-Zr and Ni-Ce revealed heavy internal oxidation of the continuous intermetallic phase. Overall, the Ni-Zr alloy showed good high-temperature coarsening resistance and strength, though ductility and oxidation resistance require improvement for use in structural applications. Possible routes for improving alloy properties via additive manufacturing are discussed.

Ekaputra, Clement [ORNL] (ORCID:0000000307166479)↗

DOE OSTI2026

STANDARD REFERENCE MATERIAL CHARPY TESTING FROM HIGH FLUENCE SURVEILLANCE CAPSULE

The Palisades Nuclear Generating Station included in its original surveillance program a surveillance capsule, designated A-60. The capsule was removed from its surveillance position in early 1995 and has been resident in the spent fuel pool since that time. It was harvested to perform characterization of surveillance specimens in this capsule in 2023. This capsule was irradiated to a fluence of 1.96x1020 n/cm2 (E> 1MeV) that is equivalent for more than 150 effective full power years for the current US reactor pressure vessel (RPV) fleet. This capsule contained several materials, including Charpy specimens of standard reference material (SRM) from Heavy-Section Steel Technology (HSST) A533-B Plate 01. To perform Charpy testing of this highly irradiated material, the new Charpy specimen transfer system was designed and implemented on Charpy impact testing machine in the hot cell to accommodate remote testing of these specimens. This new transfer system includes integrated environmental chamber to cool or heat Charpy specimens to the desired temperature. Testing of this highly irradiated material revealed very large shift of Charpy transition temperature, 188oC.

Sokolov, Mikhail [ORNL] (ORCID:0000000256373346)↗

DOE OSTI2026

Mu2e Production Target Thermal Test Project

The Mu2e experiment requires a production target that is capable of operating under extreme thermal conditions caused by an 8 GeV proton beam. This project’s objective supports the development of the Mu2e Pro- duction Target by testing the Stickman model’s thermal behavior. Angel Flores Luviano has assisted Jonathan Williams in progressing this project by contributing to the development of a Radiative Cooling Test Fixture (RCTF) that will be used to evaluate the thermal behavior of the new production target model. Engineering calculations were performed to an- alyze thermal performance and pressure drop within the cold well and wa- ter cooling circuit. These calculations also determined the optimal sizing for key components of the water system. An engineering note was made to document these calculations. CAD models of the water circuit piping, thermocouple mounting bars, and radiator chimney were developed, and prototype test rig components were fabricated using 3D printing. Future work will focus on continued RCTF development which includes control system integration, heater hardware design, and interfaces that can be scaled up to increase thermal capacity.

Flores Luviano, Angel Augusto [Unlisted, US]↗

DOE OSTI2025

Advanced Model Development for Large Eddy Simulation of Oxy-Combustion and Supercritical Carbon Dioxide Power Cycles

A joint experimental and numerical study is performed to observe the characteristics of a supercritical carbon dioxide turbulent mixing layer in the presence of strong nonlinearities in the thermodynamic and transport properties. A bespoke experimental setup is designed and employed for this purpose and provides insight into macroscopic mixing behavior. The mixing is experimentally observed using two techniques: shadowgraphy and spontaneous Raman scattering. Qualitative and quantitative intensity fields obtained via these techniques yield instantaneous and mean density data. Spanwise temperature data is also collected using analogue resistance temperature detectors. These measurements are used to quantify the level of mixed material within the field. The experimental data are supplemented by a companion high-fidelity numerical study. The numerical results are obtained through fully resolved, three-dimensional direct numerical simulation. The numerical dataset permits observation of the near-field mixing characteristics, which are difficult to measure experimentally due to the rapid dynamics and sharp thermophysical gradients in this area. Qualitative field visualizations are presented, followed by quantitative mixed material results and observations regarding thermodynamic property trends at select locations within the field. One-dimensional spectra of the turbulent kinetic energy and solenoidal dissipation are provided to observe the spectral characteristics of the flow. Reynolds stress anisotropy is analyzed graphically through anisotropy invariance maps (Lumley triangles). The mixing quantification, spectral data and anisotropy analysis of a flow at these thermodynamic conditions represent the main outcomes of the work.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2026

Validating a Dynamic PWR Safety and Security Model?

Nuclear power plants (NPPs) are assessed for safety and security using separate models that cannot capture how an attacker's decisions and a plant's response unfold together in real time, leaving regulators and operators without a complete picture of true plant vulnerability. Traditional probabilistic risk assessment (PRA) methods treat adversarial events as fixed initiators with predetermined outcomes, and are structurally incapable of representing the time-dependent interplay between physical security events, safety system response, and operator mitigative actions. At Idaho National Laboratory (INL), I contributed to the development and validation of Modeling and Analysis for Safety and Security using the Dynamic EMRALD Framework (MASS-DEF). Where static PRA relies on event-tree logic that cannot evolve mid-scenario, MASS-DEF couples a time-dependent dynamic PRA tool EMRALD (Event Modeling Risk Assessment using Linked Diagrams) with attack simulation software, allowing attacker behavior, plant system states, and operator actions to interact across time. My work focused on validating a general Pressurized Water Reactor (PWR) model. I traced model logic against PWR plant to identified errors in logic and confirm accuracy. I then built and tested attack scenarios against a general PWR model to verify that the model produced expected outcomes across all logical pathways. I also contributed a section to a related technical paper applying the same EMRALD platform to radiation dose modeling. Results show that MASS-DEF can quantitatively demonstrate that many plants exceed their regulatory security thresholds. This demonstrated margin provides a technically defensible basis for reducing the number of guards without compromising regulatory compliance. Physical security costs represent roughly 10% of annual operating budgets, making such reductions directly meaningful to INL's mission of sustaining existing commercial NPPs. This internship strengthened my understanding of nuclear systems, probabilistic modeling, and technical writing, and has solidified my pursuit of a career at a national laboratory.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

DOE OSTI2023

Self‐Propelling Macroscale Sheets Powered by Enzyme Pumps

Nanoscale enzymes anchored to surfaces act as chemical pumps by converting chemical energy released from enzymatic reactions into spontaneous fluid flow that propels entrained nano‐ and microparticles. Enzymatic pumps are biocompatible, highly selective, and display unique substrate specificity. Utilizing these pumps to trigger self‐propelled motion on the macroscale has, however, constituted a significant challenge and thus prevented their adaptation in macroscopic fluidic devices and soft robotics. Using experiments and simulations, we herein show that enzymatic pumps can drive centimeter‐scale polymer sheets along directed linear paths and rotational trajectories. In these studies, the sheets are confined to the air/water interface. With the addition of appropriate substrate, the asymmetric enzymatic coating on the sheets induces chemically driven, buoyancy flows that controllably propel the sheet's motion on the air/water interface. The directionality and speed of the motion can be tailored by changing the pattern of the enzymatic coating, type of enzyme, and nature and concentration of the substrate. This work highlights the utility of biocompatible enzymes for generating motion in macroscale fluidic devices and robotics and indicates their potential utility for in vivo applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Forge Internship at FAST-IOTA

Assisted FAST facility personal with various upgrades and system installation activities during the summer 2026 FAST-IOTA shutdown as a part of the FORGE internship program. Herein is a summary of my involvement in and the results of that experience.

DeCraene, Ryan [Unlisted, US, IL]↗

DOE OSTI2026

Induction Melter Processing Alternatives for High Level Radioactive Wastes – 26198

This work investigates the potential to vitrify nuclear fuel directly, as well as the vitrification potential associated with experimental dissolver solutions. Greater understanding of the exothermicity is needed to quantify processing risk, especially with respect to potential phase changes and associated explosion hazards present in some systems. Thermal analysis was carried out on various simulants to elucidate the exothermic reaction potential from solid metal dissolution in glass and from the drying of alternative process dissolver solutions. Results from experimental testing of simulants to demonstrate vitrification potential and compatibility indicate that alternative dissolver flowsheets suppress the heat released during processing and that common silicate- and phosphate- based glass systems are potential candidates for direct vitrification. Direct vitrification (conversion) of fuel simulants was assessed using laboratory scale glass melts to obtain qualitative information on dissolution rates and waste loadings. Initial tests were successful to dissolve and incorporate metal directly into glass, although the kinetics and limits of dissolution and incorporation into glass are not fully understood.

Amoroso, Jake [Savannah River National Laboratory ↗

DOE OSTI2023

Nonlinear Loss Engineering in Near‐Zero‐Index Bulk Materials

Transparent conducting oxides (TCOs) show unprecedented optical nonlinearities in the near infrared wavelength range, where the real part of their linear refractive index approaches zero. More specifically, the Kerr nonlinearities of these materials have sparked widespread attention due to their magnitude and speed. However, due to the absorptive nature of these nonlinear processes, it is of fundamental interest to further investigate the imaginary component of the nonlinear index. The present work studies the nonlinear optical absorption properties of aluminium‐doped zinc oxide (AZO) thin films in their near‐zero‐index (NZI) spectral window. It is found that the imaginary part of the refractive index is reduced under optical excitation such that the field penetration depth more than doubles. An optically induced shift of the NZI bandwidth of ≈120 nm for a pump intensity of 1.3 TW cm −2 is also demonstrated. Looking into the optically induced spectral redistribution of the probe signal, local net gain is recorded, which is ascribed to a nonlinear adiabatic energy transfer. The present study adds key information about the fundamental interplay between real and imaginary nonlinear indices in NZI media, while advancing parametric amplification as viable direction for loss compensation.

36 MATERIALS SCIENCE↗