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DOE OSTI2025

Robust Implicit Adaptive Low Rank Time-Stepping Methods for Matrix Differential Equations

In this work, we develop implicit rank-adaptive schemes for time-dependent matrix differential equations. The dynamic low rank approximation (DLRA) is a well-known technique to capture the dynamic low rank structure based on Dirac–Frenkel time-dependent variational principle. In recent years, it has attracted a lot of attention due to its wide applicability. Our schemes are inspired by the three-step procedure used in the rank adaptive version of the unconventional robust integrator (the so called BUG integrator) (Ceruti et al. in BIT Numer Math 62(4):1149–1174, 2022) for DLRA. First, a prediction (basis update) step is made computing the approximate column and row spaces at the next time level. Second, a Galerkin evolution step is invoked using an implicit solves for the small core matrix. Finally, a truncation is made according to a prescribed error threshold. Since the DLRA is evolving the differential equation projected on to the tangent space of the low rank manifold, the error estimate of the BUG integrator contains the tangent projection (modeling) error which cannot be easily controlled by mesh refinement. This can cause convergence issue for equations with cross terms. To address this issue, we propose a simple modification, consisting of merging the row and column spaces from the explicit step truncation method together with the BUG spaces in the prediction step. In addition, we propose an adaptive strategy where the BUG spaces are only computed if the residual for the solution obtained from the prediction space by explicit step truncation method, is too large. Here, we prove stability and estimate the local truncation error of the schemes under assumptions. We benchmark the schemes in several tests, such as anisotropic diffusion, solid body rotation and the combination of the two, to show robust convergence properties.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Plasmon-Assisted Electrochemical Epoxidation using Water as an Oxidant

Olefin epoxidation, an important industrial reaction, often uses hazardous oxidants, causing challenges in waste disposal. Here, we demonstrate the use of water as an oxidant by a plasmon-assisted electrochemical strategy. The electrocatalyst is comprised of a hybrid of a water oxidation catalyst, manganese oxide, and plasmonic gold nanoparticles. Visible-light irradiation of the electrocatalyst enhanced the epoxidation of 4-styrenesulfonate 5-fold as compared to dark conditions at the same temperature. From electrochemical analyses conducted under plasmon excitation conditions, complemented by real-time time-dependent density functional tight binding simulations, it is found that the plasmonic boost of the electrochemical styrene epoxidation is due to energetic holes generated by the excitation of localized surface plasmon resonances of gold nanoparticles. These photogenerated holes activate adsorbed water for oxidation and enhance the binding of 4-styrenesulfonate at interfacial sites. Here, this work demonstrates a proof of concept and establishes the mechanistic basis for plasmon-assisted activation of water as an O atom source for electrochemical epoxidations.

Gold↗

DOE OSTI2025

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Overview of the physics basis for the ARC fusion power plant

Commonwealth Fusion Systems plans to build ARC as the first fusion power plant at a site in Chesterfield County, Virginia, USA by the early 2030s. We present an overview of analysis comprising the physics basis of the ARC V3A design, a high-magnetic-field tokamak with 𝐵 0 =11.4 T, 𝐼 𝑝 =12.0 MA, 𝑅 0 =4.62 m, 𝑎 =1.18 m. ARC V3A is designed to produce 𝑃 𝑓⁡𝑢⁢𝑠 ≈1.13 GW DT fusion power and deliver ⩾400 MW net electric power to the grid. This overview includes quantitative analysis of fundamental issues for design of and operational plasma scenarios for a tokamak power plant, and lays out the design targets and strategic choices for ARC, including empirical fusion performance projections, assessment of H-mode access, ion cyclotron resonance heating simulations, alpha particle physics and time-dependent full-pulse simulations. This is complemented by topical papers on fusion performance and transport, disruption physics, boundary physics and magnetohydrodynamic stability. Critically, these studies identify key model uncertainties and physics risks to be retired through SPARC operation. Due to the modular nature of ARC, early results from SPARC can be incorporated into the design of the first ARC as well as subsequent replacements of the ARC vacuum vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1971

On the occurrence of ferrous chloride in the clouds of Venus.

Examination of the observational basis for Kuiper's (1969) conclusion that the upper cloud layers of Venus are composed of dihydrated ferrous chloride particles. Using new spectrophotometric observations of Venus, it is found that there is no strong evidence for the Fe(2+) electronic band near 1 micron as deduced by Kuiper from the photometry of Venus by Irvine et al. (1968). Evidence for an absorption band on Venus near 0.5 micron is found to be valid, but nondefinitive in terms of the identification of ferrous iron. An absorption band near 0.39 micron appearing in the Venus photometric data of Irvine et al. (1968) is judged to be unreliable as an indicator of chemical composition, because of time-dependent variations in the violet and ultraviolet clouds and spectrum of Venus. In conclusion, it is found that the evidence for dihydrated ferrous chloride in the atmosphere of Venus is inconclusive.

Cruikshank, D. P.↗

DOE OSTI2026

Statistical Uncertainty of Inhalation Dose Coefficients: Impact of Particle Deposition in ICRP 66 Human Respiratory Tract Model

Inhaled radioactive materials can pose a long-term health concern, as the material can be incorporated into the body’s metabolic pathways and remain in organs and tissues for extended durations. During the retention period, the radioactive material may localize in a source organ and irradiate adjacent target organs and tissues. Distribution of these materials changes over time, requiring biokinetic modeling to evaluate their movement through various tissues and organs. The evolving distribution depends on multiple inputs characterizing the inhaled material, such as particle size and size distribution, particle density, aspect ratio, specific radionuclide, the chemical form, and solubility. In addition, biological parameters such as breathing rate, breathing type (nasal or nasal/oral), respiratory system morphometry, tidal volume, functional residual capacity, and anatomical dead space all influence material transport. These aerosol properties and physiological characteristics of the respiratory tract jointly define a range of initial conditions that influence the time-dependent distribution of radioactive material. To evaluate both uncertainty in the initial conditions of inhalation exposure and the final output (committed effective dose) from biokinetic models, a Python-based software tool, Radiological Exposure Dose Calculator (REDCAL), was developed to propagate uncertainty within the human respiratory tract model. Focusing on deposition fraction uncertainty, the primary objective was to characterize the initial activity distribution across respiratory regions as a function of anticipated particle sizes and distributions. The impact of the deposition fraction uncertainty was propagated to committed effective dose coefficients for selected radionuclides in a companion publication. For each particle size, a lognormal distribution, characterized by its geometric mean as defined within ICRP Publication 66, serves as the basis for introducing uncertainty into the physical processes governing deposition in various lung regions. Finally, this study addresses the deposition process and examines how uncertainty in deposition mechanisms affects activity distribution in the airways, ultimately presenting the expected range and standard deviation of deposited activity as a function of particle size.

International Commission on Radiological Protectio↗

NASA NTRS1978

Equations of motion and two-equation turbulence model for plane or axisymmetric turbulent flows in body-oriented orthogonal curvilinear coordinates and mass-averaged dependent variables

The full Navier-Stokes time-dependent, compressible, turbulent, mean-flow equations in mass-averaged variables for plane or axisymmetric flow are presented. The equations are derived in a body-oriented, orthogonal, curvilinear coordinate system. Turbulence is modelled by a system of two equations for mass-averaged turbulent kinetic energy and dissipation rate proposed. These equations are rederived and some new features are discussed. A system of second order boundary layer equations is then derived which includes the effects of longitudinal curvature and the normal pressure gradient. The Wilcox and Chambers approach is used in considering effects of streamline curvature on turbulence phenomena in turbulent boundary layer type flows. Their two-equation turbulence model with curvature terms are rederived for the cases considered in the present report. The derived system equations serves as a basis for an investigation of problems where streamline curvature is of the order of the characteristic length in the longitudinal direction.

Sislian, J. P.↗

DOE OSTI2026

Representativity error scaling of models of the high temperature test facility

Error scaling is a critical step toward the validation of modeling capabilities for high-temperature gas-cooled reactors (HTGRs). Extensive effort is being made to bring HTGRs into the validation basis of numerous thermal-hydraulics codes. Here, this paper demonstrates how systems-level codes can be leveraged to perform error scaling analyses between an experimental facility and a plant-to-be facility. Specifically, we focus on two conduction cooldown experiments from the High Temperature Test Facility (HTTF) and the General Atomics 350 MW th modular high-temperature gas-cooled reactor (MHTGR-350). The error scaling methodology employed in this study is representativity, which in the context of this work was used to quantify how well experiments captured the physics of the plant facility by comparing sensitivity vectors between the two facilities. In addition, two different RELAP5–3D models of the HTTF were included in the comparison to determine if modeling methodologies notably impact the representativity results. The key figures of merit are the maximum block temperature and the coolant outlet temperature. The time-dependent maximum block temperature had a low representativity of below 0.1 for both models across both transients. The coolant outlet temperature had a higher representativity of around 0.6 for both models during the pressurized conduction cooldown, but it was below 0.2 for the depressurized conduction cooldown. Overall, the HTTF experiments were not representative of the transients in the MHTGR-350. However, these results can play a significant role in informing future potential experiments for HTGR systems that iterate on what the HTTF accomplished.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Accurate numerical simulations of open quantum systems using spectral tensor trains

Decoherence between qubits is a major bottleneck in quantum computations. Decoherence results from intrinsic quantum and thermal fluctuations as well as noise in the external fields that perform the measurement and preparation processes. With prescribed colored noise spectra for intrinsic and extrinsic noise, we present a numerical method, Quantum Accelerated Stochastic Propagator Evaluation (Q-ASPEN), to solve the time-dependent noise-averaged reduced density matrix in the presence of intrinsic and extrinsic noise. Q-ASPEN is arbitrarily accurate and can be applied to provide estimates for the resources needed to error-correct quantum computations. We employ spectral tensor trains, which combine the advantages of tensor networks and pseudospectral methods, as a variational ansatz to the quantum relaxation problem and optimize the ansatz using methods typically used to train neural networks. Here, the spectral tensor trains in Q-ASPEN make accurate calculations with tens of quantum levels feasible. We present benchmarks for Q-ASPEN on the spin-boson model in the presence of intrinsic noise and on a quantum chain of up to 32 sites in the presence of extrinsic noise. In our benchmark, the memory cost of Q-ASPEN scales as a low-order polynomial in the size of the system once the number of system states surpasses the number of basis functions used in the spectral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

MOSAiC studies of long-lasting mixed-phase cloud events and analysis of the liquid-phase properties of Arctic clouds

Vertically resolved observations of the temporal evolution of mixed-phase clouds (MPCs) were performed over the central Arctic during the MOSAiC (Multidisciplinary drifting Observatory for the Study of Arctic Climate) expedition, which lasted from October 2019 to September 2020. The research icebreaker Polarstern , drifting with the pack ice for more than 7 months, mostly at latitudes > 85° N, served as a platform for state-of-the-art remote sensing of aerosols and clouds. The use of the recently introduced dual field-of-view (FOV) polarization lidar technique in combination with the well-established lidar-radar retrieval technique provided, for the first time, a robust instrumental basis to monitor the evolution of the liquid and the ice phase of MPCs and the interplay between the two phases. Two long-lasting Arctic MPC events observed close to the North Pole in mid-winter (December 2019) and late summer (September 2020) are discussed to provide new insight into Arctic MPC evolution processes. In the second part of the article, cloud statistics, covering all seasons of a year, are presented. The focus is on the optical and microphysical properties of the liquid phase. These results are solely derived from the dual-FOV lidar observations. The key findings of the study can be summarized as follows: persistent activation of aerosol particles to form water droplets is of great importance for the longevity of MPCs. The observations confirm that ice formation occurs predominantly via immersion freezing. The field studies suggest that the free tropospheric reservoirs of cloud condensation nuclei (CCN) and of ice-nucleating particles (INPs) were always well filled, i.e., the clouds did not exhaust their supply of activatable and activated particles. The observation of long-lasting MPC events, low ice production rates, and a sufficiently large INP reservoir leads to the recommendation to use a time-dependent immersion freezing parameterization in MPC modeling efforts.

Jimenez, Cristofer [Leibniz Inst. for Tropospheric↗

DOE OSTI2026

Radiological Releases from Novel Fuel Forms in Advanced Reactors During Severe Accidents for Consequence Analyses

Various advanced reactor developers are exploring the potential for reductions in the size of physical security forces and emergency planning zones. These reductions are based on robust fuel forms and inherently safe reactor designs. However, such reductions in physical protection measures could increase the risk of sabotage. To assess the possibility of reducing these measures, sabotage-induced radiological consequence analyses were carried out. These analyses considered accident scenarios that were beyond design basis accidents and overly conservative (Shah, 2025a; Shah, 2025b; Shah and Hartanto, 2026), yielding very large release fractions. These fractions, which can be used to evaluate physical protection and emergency planning requirements, have been crudely determined and applied as demonstrations for a sodium-cooled fast reactor (SFR) (Shah and Hartanto, 2025a), a high-temperature gas-cooled reactor (HTGR) (Shah and Hartanto, 2025b), a heat pipe–cooled reactor (HPR) (Shah and Hartanto, 2025c), and a molten salt–cooled reactor (MSR) (Shah et al., 2026). A Sandia National Laboratories (SNL) team used MELCOR—a fully integrated severe accident analysis code—to demonstrate the code’s capability to analyze advanced (i.e., not light water–cooled) reactors (including a fluoride salt–cooled high-temperature reactor [FHR]) and calculate radiological releases to the environment during severe accidents (Wagner et al., 2022a, 2022b, 2022c, 2023a, and 2023b). Although the analyses were carried out to demonstrate MELCOR’s growing capability, the release source terms were estimated for advanced reactors, providing valuable insights into the accident progression and radiological releases. These findings from prior SNL studies, including estimated source terms and related sensitivity studies, were leveraged to derive source terms for postulated sabotage-induced accidents. Insights from these sensitivity studies informed the scaling of SNL’s estimated source terms for the defined accident scenarios. The derived release fractions for the severe accident scenarios for the respective reactor designs can be used to perform more nuanced dose consequence analyses to evaluate the reactors’ physical protection and emergency planning zone requirements. These analyses are in accordance with the risk-informed, performance-based approach proposed under 10 CFR Part 53. This study builds on the prior source term analyses and associated sensitivity studies by SNL to derive time-dependent and design-informed release fractions. Section 2 describes the diverse advanced reactor designs analyzed by the SNL team. Section 3 discusses the severe accident analyses, the release fractions calculated, and the limitations and assumptions of the demonstration project. Section 4 presents the release percentages derived for the hypothetical sabotage-induced severe accidents at the advanced reactors. Section 5 summarizes the study’s findings and conclusions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Systematic multi-machine analysis of the exhaust time-dependent behavior in tokamaks

The understanding of the time-scales and associated transient behavior of fusion exhaust plasmas plays a crucial role in its dynamic modeling and its control. This work presents an overview of experimental investigations of the exhaust dynamics in TCV, MAST-U, ASDEX-Upgrade, WEST, DIII-D, and JET. From the presented experiments, a clear picture arises on properties of the exhaust dynamics across machines. Particularly, we observe that the scrape-off layer equilibrates on fast time-scales ($>$ 70 Hz) and that exhaust dynamics measured in response to gas valve modulations mostly behave smoothly and linearly, with similarities across devices, across scenarios (H-mode, L-mode), injected species, and injection locations. The measurements presented have formed the basis for systematic exhaust control on the considered devices. We now present this database for the essential validation of dynamic exhaust models for reactor design and control.

control↗

DOE OSTI2025

Floquet Engineering of Interactions and Entanglement in Periodically Driven Rydberg Chains

Neutral atom arrays driven into Rydberg states constitute a promising approach for realizing programmable quantum systems. Enabled by strong interactions associated with Rydberg blockade, they allow for simulation of complex spin models and quantum dynamics. We introduce a new Floquet engineering technique for systems in the blockade regime that provides control over novel forms of interactions and entanglement dynamics in such systems. Our approach is based on time-dependent control of Rydberg laser detuning and leverages perturbations around periodic many-body trajectories as resources for operator spreading. These time-evolved operators are utilized as a basis for engineering interactions in the effective Hamiltonian describing the stroboscopic evolution. As an example, we show how our method can be used to engineer strong spin exchange, consistent with the blockade, in a one-dimensional chain, enabling the exploration of gapless Luttinger liquid phases. In addition, we demonstrate that combining gapless excitations with Rydberg blockade can lead to dynamic generation of large-scale multipartite entanglement. Experimental feasibility and possible generalizations are discussed.

Floquet systems↗

NASA NTRS1972

The challenge to unify treatment of high-temperature fatigue - A partisan proposal based on strainrange partitioning

The strainrange partitioning concept divides the imposed strain into four basic ranges involving time-dependent and time-independent components. It is shown that some of the results presented at the symposium can be better correlated on the basis of this concept than by alternative methods. It is also suggested that methods of data generation and analysis can be helpfully guided by this approach. Potential applicability of the concept to the treatment of frequency and hold-time effects, environmental influence, crack initiation and growth, thermal fatigue, and code specifications are briefly considered. A required experimental program is outlined.

Manson, S. S.↗

NASA NTRS1972

The challenge to unify treatment of high-temperature fatigue - A partisan proposal based on strainrange partitioning.

The strainrange partitioning concept divides the imposed strain into four basic ranges involving time-dependent and time-independent components. It is shown that some of the results presented at the Symposium can be better correlated on the basis of this concept than by alternative methods. It is also suggested that methods of data generation and analysis can be helpfully guided by this approach. Potential applicability of the concept to the treatment of frequency and hold-time effects, environmental influence, crack initiation and growth, thermal fatigue, and code specifications are then briefly considered. A required experimental program is outlined.

Manson, S. S.↗

NASA NTRS1975

Winter bulge and diurnal variations in hydrogen inferred from AE-C composition measurements

In situ mass spectrometric measurements of ion and neutral particle thermospheric compositions have been used to infer the latitudinal and diurnal variations of thermospheric atomic hydrogen for solstice conditions. Local time-dependent and local time-independent components of the observed hydrogen distribution were separated on the basis of a model generated by expanding the log of neutral hydrogen concentration in terms of spherical harmonics. Results are compared with analogous data on N2 concentration; the comparison reveals an anticorrelation between gas temperature and hydrogen concentration. The slope of this anticorrelation line represents the 'zero flux condition' from the exosphere theory of Hodges (1973), thus further bearing out the conclusion that exospheric flow is the dominant process governing the global distribution of hydrogen.

Brinton, H. C.↗

NASA NTRS1975

Experimental and Theoretical Studies of Pulsating Turbulent Flow

The objective of this investigation was to study the effects of small amplitude sinusoidal pulsations on fully developed turbulent flow in a tube from both experimental and theoretical viewpoints. Theoretical models for the macroscopic behavior of pulsating turbulent tube flow were developed for the two cases of very low and very high pulsation frequencies. The models are based on assumptions of quasi-steady and frozen eddy viscosity flow behavior, respectively. The models successfully predict unsteady velocity profiles, thereby supporting the currently proposed definitions of frequency regimes in pulsating turbulent flow. Experimental measurements were made of the time-dependent pressure drop and velocity profiles over the range of frequency-to-Reynolds number ratios from 0.0095 to 0.24. The two macroscopic models developed in this study predict unsteady velocity profiles which are in moderately good agreement with the experiments in their respective frequency regimes, and a previously developed quasi-steady model is found to predict experimental velocity profiles well in both the quasisteady and the frozen eddy viscosity frequency regimes. The effect of flow pulsations on the dissipation of turbulence energy in the vicinity of the wall was measured in the lower transition frequency regime. The long-time averaged dissipation was observed to be unchanged from the steady flow dissipation, within the accuracy of the experiment. A theoretical model of the periodic viscous sublayer was also developed and applied to pulsating flow in a tube, in order to investigate the effects of flow pulsations on the rate of production of turbulence in the region of the wall. The periodic viscous sublayer model predicts sublayer growth periods in steady flow which agree with the published experimental data. When the model is applied to pulsating flow, the response of the sublayer growth period falls into three frequency regimes, the parameters of which are in approximate agreement with the frequency regimes which are defined on the basis of macroscopic flow behavior. The sublayer renewal cycle exhibits quasi-steady flow behavior when the sublayer growth period is much less than the pulsation period, transition behavior when these two periods are approximately equal, and frozen eddy viscosity behavior when the sublayer period is much longer than the pulsation period. The effect of the sublayer growth and renewal cycle on the level of turbulence was investigated by two methods. The velocity fluctuations seen by a point velocity probe located close to the wall were predicted from the model in one method and the rate of turbulence production was estimated from the frequency of sublayer renewal events in the other.

Kingston, G. C.↗

NASA NTRS1976

Interplanetary disturbances in the solar wind produced by density, temperature, or velocity pulses at 0.08 AU

Time-dependent solutions of a one-fluid model of the interplanetary medium are investigated. This set of unsteady hydrodynamic equations has been written in conserved form in order to apply the Lax-Wendroff (1960) method for the solution of this problem. The initial disturbance is specified by a pulse at 0.08 AU. Physically, this pulse can be interpreted as having been caused by a solar flare, surge, or any other solar disturbance. The equilibrium condition is determined to be the steady solution of the governing equations and represents the quiet solar wind. Results are presented in terms of density, temperature, and velocity profiles of the interplanetary gas flow at heliocentric distances up to 6 AU at several times. Also, the trajectories of disturbances for various initial pulses are shown. Some June 1972 interplanetary observational data are compared with these theoretical calculations. On the basis of these results, the effects of solar disturbances on the interplanetary environment (such as the generation of large nonlinear wave trains in the shock wakes) can be inferred.

Wu, S. T.↗