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DOE OSTI2023

ER4047 Filler Wire Development - Initial Studies

This report describes the results of bead on pipe welding trials for the purpose of evaluating commercial off the shelf (COTS) 0.047” ER4047 filler material vendors for down selection of the of best candidate filler material for future Gas-metal Arc Welding (GMAW) development efforts. Four candidate COTS ER4047 filler wires were evaluated during this work - Astrolite, Alcotec, Hobart, and Lincoln. The storage condition of each of these filler wires was documented and visual inspection was performed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density

Abstract We present a phase-field (PF) model to simulate the microstructure evolution occurring in polycrystalline materials with a variation in the intra-granular dislocation density. The model accounts for two mechanisms that lead to the grain boundary migration: the driving force due to capillarity and that due to the stored energy arising from a spatially varying dislocation density. In addition to the order parameters that distinguish regions occupied by different grains, we introduce dislocation density fields that describe spatial variation of the dislocation density. We assume that the dislocation density decays as a function of the distance the grain boundary has migrated. To demonstrate and parameterize the model, we simulate microstructure evolution in two dimensions, for which the initial microstructure is based on real-time experimental data. Additionally, we applied the model to study the effect of a cyclic heat treatment (CHT) on the microstructure evolution. Specifically, we simulated stored-energy-driven grain growth during three thermal cycles, as well as grain growth without stored energy that serves as a baseline for comparison. We showed that the microstructure evolution proceeded much faster when the stored energy was considered. A non-self-similar evolution was observed in this case, while a nearly self-similar evolution was found when the microstructure evolution is driven solely by capillarity. These results suggest a possible mechanism for the initiation of abnormal grain growth during CHT. Finally, we demonstrate an integrated experimental-computational workflow that utilizes the experimental measurements to inform the PF model and its parameterization, which provides a foundation for the development of future simulation tools capable of quantitative prediction of microstructure evolution during non-isothermal heat treatment.

Materials Science↗

DOE OSTI2026

Used Nuclear Fuel Management Using the Next Generation System Analysis Model

The U.S. Department of Energy (DOE) is leading the National effort to manage the back end of the nuclear fuel cycle, encompassing the safe transportation, storage/staging, and/or eventual disposal of used nuclear fuel (UNF) and high-level radioactive waste. The Next Generation System Analysis Model (NGSAM) is DOE’s discrete-event, agent-based simulation tool designed to model the full life cycle of UNF from reactor discharge to final disposal. NGSAM supports the DOE Office of Spent Fuel and High-Level Waste Disposition by enabling a detailed, scenario-based analysis of logistics, infrastructure, and shipping strategies. NGSAM replaces legacy models with a modern, flexible platform built on Repast Simphony and enhanced by the Process Analysis Tool. NGSAM simulates the movement and interaction of individual fuel assemblies with system components such as canisters, casks, railcars, and facilities. The model integrates with the Java Transportation Operations Model to plan and execute transportation scenarios, supporting both constrained and unconstrained resource allocation. Key features include customizable allocation and acceptance algorithms, detailed facility-level operations, and a Quick Edit tool for rapid scenario adjustments. NGSAM supports multimodal transportation modeling (e.g. rail, road, barge) and provides comprehensive cost, schedule, and infrastructure data. NGSAM utilizes data from sources such as DOE’s STANDARDS UNF database and DOE’s Stakeholder Tool for Assessing Radioactive Transportation, while also allowing user-defined inputs for scenario customization. NGSAM enables stakeholders to evaluate complex UNF management strategies, assess system performance under varying assumptions, and inform decision making for future infrastructure investments. Its modular architecture and integration with other Integrated Waste Management System tools make it a critical asset for planning the safe and efficient disposition of the Nation’s growing UNF inventory.

Craig, Brian [Argonne National Laboratory (ANL)]↗

DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗

DOE OSTI2015

Crossover from quantum to classical transport

Understanding the crossover from quantum to classical transport phenomena has become of fundamental importance not only for technological applications due to the creation of sub-10nm transistors – an important building block of our modern life – but also for elucidating the role played by quantum mechanics in the evolutionary fitness of biological complexes. This article provides a basic introduction into the nature of charge and energy transport in the quantum and classical regimes. Here, it will identify the characteristic transport properties in both limits, and demonstrate how they can be connected through the loss of quantum mechanical coherence. I will identify the salient features of the crossover physics, and demonstrate their importance in opening new transport regimes and for understanding efficient and robust energy transport in biological complexes.

charge↗

DOE OSTI2026

TRACE Input Modernization

This work presents a Tom’s Obvious Minimal Language (TOML)-based representation of input for the US Nuclear Regulatory Commission’s TRAC/RELAP Advanced Computational Engine (TRACE) thermal hydraulics code. Implemented using the Workbench Analysis Sequence Processor (WASP), the approach maps traditional TRACE input structures to a hierarchical format composed of named parameters, typed values, and native data collections. The resulting representation preserves TRACE’s existing modeling capabilities while providing a modern, structured interface for model development and management. WASP further extends TOML through a file import directive that supports modular model composition and reusable input organization. In addition, WASP provides extended array data entry convenience with various data repeat and interpolation capabilities. Examples of the new TOML syntax are provided for major TRACE input categories, including hydraulic components, heat structures, control systems, and trip logic. The TOML representation establishes a foundation for improved validation, tooling, automation, and model maintainability while remaining compatible with existing TRACE workflows. To facilitate migration to the TOML-based input format, the TRACE executable now supports conversion of native TRACE input into an intermediate JSON representation. A Python utility subsequently transforms the JSON data into an equivalent TOML model. Lastly, the TRACE executable now supports execution using TOML-formatted input.

Lefebvre, Robert A. [Oak Ridge National Laboratory↗

DOE OSTI2023

The active CGCG 077-102 NED02 galaxy within the Abell 2063 galaxy cluster

Context.Within the framework of investigating the link between the central super massive black holes in the cores of galaxies and the galaxies themselves, we detected a variable X-ray source in the center of CGCG 077-102 NED02, which is a member of the CGCG 077-102 galaxy pair within the Abell 2063 cluster of galaxies. Aims.Our goal is to combine X-ray and optical data to demonstrate that this object harbors an active super massive black hole in its core, and to relate this to the dynamical status of the galaxy pair within the Abell 2063 cluster. Methods.We usedChandraandXMM-Newtonarchival data to derive the X-ray spectral shape and variability. We also obtained optical spectroscopy to detect the expected emission lines that are typically found in active galactic nuclei. Finally, we used public ZTF imaging data to investigate the optical variability. Results.There is no evidence of multiple X-ray sources or extended components within CGCG 077-102 NED02. Single X-ray spectral models fit the source well. We detect significant, nonrandom inter-observation 0.5–10 keV X-ray flux variabilities, for observations separated by ∼4 days for short-term variations and by up to ∼700 days for long-term variations. Optical spectroscopy points toward a passive galaxy for CGCG 077-102 NED01 and a Seyfert for CGCG 077-102 NED02. The classification of CGCG 077-102 NED02 is also consistent with its X-ray luminosity of over 10 42 erg s −1 . We do not detect short-term variability in the optical ZTF light curves. However, we find a significant long-term stochastic variability in theg-band that can be well described by the damped random walk model with a best-fit characteristic damping timescale ofτ DRW = 30 −12 +28 days. Finally, the CGCG 077-102 galaxy pair is deeply embedded within the Abell 2063 potential, with a long enough history within this massive structure to have been affected by the influence of this cluster for a long time. Conclusions.Our observations point toward a moderately massive black hole in the center of CGCG 077-102 NED02 of ∼10 6 M ⊙ . As compared to another similar pair in the literature, CGCG 077-102 NED02 is not heavily obscured, perhaps because of the surrounding intracluster medium ram-pressure stripping.

Astronomy & Astrophysics↗

DOE OSTI2024

Thermal stability of 3D interface Cu/Nb nanolaminates

Nanocrystalline alloys are promising structural materials yet lack thermal stability in many cases. Recent work shows that interface structure has an outsize effect on the thermal behavior of nanostructured alloys. Here, this work focuses on the role of controlled heterophase interface structure in the thermal evolution of model Cu/Nb nanolaminates. We introduce 3D interfaces containing nanoscale heterogeneities in all spatial dimensions between Cu and Nb, forming 3D Cu/Nb. TEM, nanoindentation, and DSC are used in tandem to establish thermal stability and to identify shifts in microstructure as a function of static annealing temperature. 3D interfaces are shown to survive annealing to 300 °C for 1 hr., while 3D Cu/Nb microstructure evolves to form low-density and voided regions correlating to the onset of layer pinch-off between 500 and 600 °C annealing temperatures. A diffusivity- and vacancy energetics-based mechanism is developed to explain void formation driven by 3D interface degradation at elevated temperature.

3D interfaces↗

DOE OSTI2026

Battery Material Synthesis and Scalability using a 50L Taylor Vortex Reactor (Final CRADA Report)

Under this agreement, Laminar will loan Argonne a 50L Taylor Vortex Reactor (TVR) and provide mechanical troubleshooting guidance and consulting to ensure the successful setup of the pilot-scale synthesis process. The U.S. Department of Energy (DOE) will allocate funding for the labor and materials required for the study. To evaluate the physical and electrochemical properties of the materials produced by the 50L TVR, Argonne will perform comprehensive characterizations, including XRD, SEM, PSA, ICP, tap density, and coin half-cell testing. Throughout the collaboration, Argonne will provide feedback and recommendations for mechanical improvements to the reactor system. Furthermore, Argonne will credit Laminar as a collaborator in any presentations or publications resulting from data generated by the system. Laminar will retain no rights to experimental results or intellectual property generated through the experiments conducted with the 50L TVR at Argonne.

25 ENERGY STORAGE↗

DOE OSTI2025

Customizable wave tailoring nonlinear materials enabled by bilevel inverse design

Abstract Passive wave transformation via nonlinearity is ubiquitous in settings from acoustics to optics and electromagnetics. It is well known that different nonlinearities yield different effects on propagating signals, which raises the question of “what precise nonlinearity is the best for a given wave tailoring application?” In this work, considering a one-dimensional spring-mass chain connected by polynomial springs (a variant of the Fermi-Pasta-Ulam-Tsingou system), we introduce a bilevel inverse design method which couples the shape optimization of structures for tailored constitutive responses with reduced-order nonlinear dynamical inverse design. We apply it to two qualitatively distinct problems—minimization of peak transmitted kinetic energy from impact, and pulse shape transformation—demonstrating our method’s breadth of applicability. For the impact problem, we obtain two fundamental insights. First, small differences in nonlinearity can drastically change the dynamic response of the system, from severely under- to outperforming a comparative linear system. Second, the oft-used strategy of impact mitigation via “energy locking” bistability can be significantly outperformed by our optimal nonlinearity. We validate this case with impact experiments and find excellent agreement. This study establishes a framework for broader passive nonlinear mechanical wave tailoring material design, with applications to computing, signal processing, shock mitigation, and autonomous materials.

Science & Technology - Other Topics↗

DOE OSTI2026

Robust negativity in the quantum-to-classical transition of Kerr dynamics

Here, we quantify the quantum-to-classical transition of the single-mode Kerr nonlinear dynamics in the presence of loss. We establish three timescales that govern the dynamics, each with distinct characteristics. For times short compared with the Ehrenfest time, the evolution is classical, characterized by Gaussian dynamics. For sufficiently long times, as we increase the initial photon number, unitary Kerr evolution would generate macroscopic superpositions of coherent states (so-called kitten states). However, this is severely restricted in the presence of small photon loss, and the expectation values of observables coincide with their classical values. The intermediate timescale, however, shows resilient quantum behavior in the macroscopic limit. We show that in the mean-field non-Gaussian regime, the Kerr Hamiltonian (with small photon loss) generates a significant amount of Wigner-negativity, and classical flow is recovered only if the loss rate grows with system size. Our results broaden the usual understanding of quantum-to-classical transitions and demonstrate the potential for creating robust nonclassical resources for continuous-variable quantum information processing in the presence of loss.

Raza, Mohsin [University of New Mexico, Albuquerqu↗

DOE OSTI2027

Market participation strategy of hybrid energy resources: A New York ISO case study

Drawing on existing market designs with independent resource participation in electricity markets, this study analyzes participation models for hybrid resources combining renewable generation and storage. Two models are considered: in the first, the components operate independently, with the Independent System Operator (ISO) managing the storage state of charge (SoC); in the second, the hybrid resource acts as an integrated unit, submitting offers as a “black box” and managing its SoC internally. Using a production cost model for the zonal New York Bulk Power System, we evaluate trade-offs in system reliability, market efficiency, and asset profitability. Our results provide several key insights for policymakers, showing that the ISO-managed granular model enhances social welfare through explicit SoC management, while the simpler integrated model is more computationally efficient, but may cause more real-time violations and lower overall profits.

Bansal, Rajni Kant↗

DOE OSTI2026

Requirements Description of VARPOW

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s VARPOW code that is used in present reactor analysis activities. These capabilities will then be used to establish the set of VARPOW verification tasks necessary to verify VARPOW for usage on commercial projects. A similar approach was taken for the PERSENT, REBUS and DIF3D software packages.

Ramey, Kyle [Argonne National Laboratory (ANL), Ar↗

DOE OSTI2026

Methanol mixing−controlled compression ignition enabled via homogeneous charge compression ignition of dimethyl ether through catalytic decomposition of methanol

Methanol is a potentially attractive fuel for marine and off−road engines owing to its availability at bunkering and global distribution locations. Although methanol is well−distributed worldwide, its fuel chemistry and ignition properties make it poorly suited as a direct drop−in replacement for diesel fuel in compression−ignition engines. However, industrial processes are regularly used to convert methanol, via catalytic dehydration, to dimethyl ether (DME) over nonprecious metal catalysts. This chemical conversion can occur at relatively low pressures, temperatures, and catalyst space velocities, highlighting a potential opportunity to generate DME via onboard catalytic dehydration of methanol. DME’s fuel kinetic and ignition properties for compression ignition are much more favorable than those of methanol or even diesel fuel, but DME is more challenging than diesel fuel or methanol to pump, store, and deliver through conventional diesel fueling injection hardware. Thus, a potential opportunity exists to use the ignition and kinetic properties of DME, with the transportation and delivery advantages of methanol, in a methanol−fueled mixing−controlled compression−ignition engine. The present work explores performance, combustion behavior, and emissions reduction opportunities for methanol mixing−controlled combustion, enabled by a HCCI of DME that represents a small fraction of the total fuel energy that can be generated onboard via catalytic dehydration of methanol.

Splitter, Derek [ORNL] (ORCID:0000000174044047)↗

DOE OSTI2026

Divergent carbon use efficiency-growth rate tradeoff in popular biological growth models

Carbon use efficiency (CUE) is an important trait emerging from processes regulating biological growth. CUE can be computed either based on the growth of structural biomass or total biomass divided by substrate uptake rate. Nonequilibrium thermodynamics and observations suggest that, for an exponentially growing population of cells, structural biomass CUE should first increase, then peak, and finally decrease with specific growth rate; meanwhile, total biomass CUE increases asymptotically with specific growth rate. We compared predictions from six popular models that are often used for plant and microbial growth in existing ecosystem models. We found that, for an exponentially growing population of biological cells, (1) the source-driven Pirt and Compromise models predict that structural biomass CUE increase asymptotically with growth rate; (2) the apparent sink-driven modified Droop model predicts that structural biomass CUE decreases with growth rate; and (3) the sink-driven variable internal storage model and two dynamic energy budget models predict that structural biomass CUE first increases, then peaks, and finally decreases with growth rate. Moreover, the modified Droop model predicts that total biomass CUE is constant with growth rate, while all other five models predict that total biomass CUE increases with growth rate asymptotically. For non-exponential biological growth, we show that there is no static relationship between total biomass CUE or structural biomass CUE with respect to either growth rate or temperature. Therefore, we contend that biological growth models should explicitly represent interactions between substrate acquisition, substate transformation, and maintenance respiration to better capture observed CUE dynamics, and the sink-driven model should be preferred for general ecosystem biogeochemistry modeling.

Tang, Jinyun [Lawrence Berkeley National Laborator↗

DOE OSTI2024

High-Density Capacitive Energy Storage in Low-Dielectric-Constant Polymer PMMA/2D Mica Nanofillers Heterostructure Composite

The ubiquitous, rising demand for energy storage devices with ultra-high storage capacity and efficiency has drawn tremendous research interest in developing energy storage devices. Dielectric polymers are one of the most suitable materials used to fabricate electrostatic capacitive energy storage devices with thin-film geometry with high power density. In this work, we studied the dielectric properties, electric polarization, and energy density of PMMA/2D Mica nanocomposite capacitors where stratified 2D nanofillers are interfaced between the multiple layers of PMMA thin films using two heterostructure designs of the capacitors, PMMA/2D Mica/PMMA (PMP) and PMMA/2D Mica/PMMA/2D Mica/PMMA (PMPMP). The incorporation of a 2D Mica nanofiller in the low-dielectric-constant PMMA leads to an enhancement in the dielectric constant, with ∆ε ~ 15% and 53% for PMP and PMPMP heterostructures at room temperature. Additionally, a significant improvement in discharged energy density was measured for the PMPMP capacitor (Ud ~ 38 J/cm3 at 825 MV/m) compared to the pristine PMMA (Ud ~ 9.5 J/cm3 at 522 MV/m) and PMP capacitors (Ud ~ 19 J/cm3 at 740 MV/m). This excellent capacitive and energy storage performance of the PMMA/2D Mica heterostructure nanocomposite may inform the fabrication of thin-film, high-density energy storage capacitor devices for potential applications in various platforms.

Biochemistry & Molecular Biology↗

DOE OSTI2026

Direct observation of diamond formation in a shock-compressed high explosive

Understanding the formation timescale and structure of carbonaceous reaction products is critical for modeling the high-pressure equation-of-state of organic materials. We use the National Ignition Facility to shock-compress polycrystalline TATB (C 6 H 6 N 6 O 6 ) samples to ~70–130 GPa and ~4000–5500 K, employing in situ nanosecond X-ray diffraction to probe reaction products and velocimetry to measure transmitted compression wave profiles. Our diffraction data is consistent with the formation of diamond over timescales less than ~60 ns. This represents carbon condensation from a molecular explosive on timescales three times faster than previously reported and the earliest observation of diamond produced from reacting TATB. Reactive flow simulations with explicit chemistry reproduce the observed temporal structure within wave profiles to inform the distribution of P-T states. These findings provide direct evidence of ultrafast diamond formation in a reactive system at extreme conditions and provide new constraints for models of shock and detonation chemistry.

Clarke, Samantha M. [Lawrence Livermore National L↗

DOE OSTI2026

A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules

Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.

Martirez, John Mark P. [Princeton Plasma Physics L↗