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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Towards Quantum Computing Phase Diagrams of Gauge Theories with Thermal Pure Quantum States

The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely theoretically unexplored due to inadequacy of Monte-Carlo–based computational techniques in overcoming a sign problem. Quantum computing offers a sign-problem-free approach, but evaluating thermal expectation values is generally resource intensive on quantum computers. To facilitate thermodynamic studies of gauge theories, we propose a generalization of the thermal-pure-quantum-state formulation of statistical mechanics applied to constrained gauge-theory dynamics, and numerically demonstrate that the phase diagram of a simple low-dimensional gauge theory is robustly determined using this approach, including mapping a chiral phase transition in the model at finite temperature and chemical potential. Quantum algorithms, resource requirements, and algorithmic and hardware error analysis are further discussed to motivate future implementations. Thermal pure quantum states, therefore, may present a suitable candidate for efficient thermal simulations of gauge theories in the era of quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Forecasting constraints on the high-z IGM thermal state from the Lyman-α forest flux autocorrelation function

ABSTRACT The autocorrelation function of the Lyman-$\alpha$ (Ly $\alpha$) forest flux from high-z quasars probes the small-scale structure of the intergalactic medium (IGM). The thermal state of the IGM, determined by the physics of reionization, sets the small-scale power observed in the Ly $\alpha$ forest. To explore the sensitivity of the autocorrelation function to the IGM’s thermal state, we compute the autocorrelation function from a cosmological hydrodynamical simulation with an instantaneous reionization model and 135 post-processed thermal states. Using mock data sets of 20 quasars, we forecast constraints on $T_0$ and $\gamma$, which characterize the post-processed IGM thermal state, at $5.4 \le z \le 6$. While this model simplifies the IGM’s thermal state, it serves as a key first step in assessing future observational prospects. We also perform an inference test on mocks and re-weight out posterior distributions to guarantee that they exhibit statistically correct behaviour. At $z = 5.4$, we find that an idealized data set constrains $T_0$ to 59 per cent and $\gamma$ to 16 per cent at the 1$\sigma$ equivalent confidence level. To explore more realistic, non-instantaneous reionization scenarios, we analyse four models combining temperature and ultraviolet background (UVB) fluctuations at $z = 5.8$. We find that mock data generated from a model with both temperature and UVB fluctuations can rule out a model with only temperature fluctuations at the $> 1\sigma$ level 73.9 per cent of the time.

Wolfson, Molly↗
DOE OSTI2024

Quantifying Quantum Chaos through Microcanonical Distributions of Entanglement

A characteristic feature of “quantum chaotic” systems is that their eigenspectra and eigenstates display universal statistical properties described by random matrix theory (RMT). However, eigenstates of local systems also encode structure beyond RMT. To capture this feature, we introduce a framework that allows us to compare the properties of eigenstates in local systems with those of pure random states. In particular, our framework defines a notion of distance between quantum state ensembles that utilizes the Kullback-Leibler divergence to compare the microcanonical distribution of entanglement entropy (EE) of eigenstates with a reference RMT distribution generated by pure random states (with appropriate constraints). This notion gives rise to a quantitative metric for quantum chaos that not only accounts for averages of the distributions but also higher moments. The differences in moments are compared on a highly resolved scale set by the standard deviation of the RMT distribution, which is exponentially small in system size. As a result, the metric can distinguish between chaotic and integrable behaviors and, in addition, quantify and compare the of chaos (in terms of proximity to RMT behavior) between two systems that are assumed to be chaotic. We implement our framework in local, minimally structured, Floquet random circuits, as well as a canonical family of many-body Hamiltonians, the mixed-field Ising model (MFIM). Importantly, for Hamiltonian systems, we find that the reference random distribution must be appropriately constrained to incorporate the effect of energy conservation in order to describe the ensemble properties of midspectrum eigenstates. The metric captures deviations from RMT across all models and parameters, including those that have been previously identified as strongly chaotic, and for which other diagnostics of chaos such as level spacing statistics look strongly thermal. In Floquet circuits, the dominant source of deviations is the second moment of the distribution, and this persists for all system sizes. For the MFIM, we find significant variation of the KL divergence in parameter space. Notably, we find a small region where deviations from RMT are minimized, suggesting that “maximally chaotic” Hamiltonians may exist in fine-tuned pockets of parameter space. Published by the American Physical Society 2024

Physics↗
DOE OSTI2024

helios: An R package to process heating and cooling degrees for GCAM

helios is an open-source R package that estimates population-weighted heating and cooling degree-hours (HDH and CDH) and degree-days (HDD and CDD) at various temporal (e.g., energy dispatch segments, monthly, yearly) and spatial scales (e.g., U.S. states, global political regions, countries). The degree hour and degree day outputs from helios are used to inform electricity demand load in the Global Change Analysis Model (GCAM) as well as in GCAM-USA (which is the version of GCAM with U.S. state-level details). helios uses a workflow with four steps: processing raw data; calculating heating and cooling degrees; visualizing performance diagnostics; and outputing results in various formats. There are two sources of widely-used climate data compatible with helios: (1) hourly climate data with 12-km resolution that are dynamically downscaled with the Weather Research and Forecasting (WRF) model and projected using a thermal global warming (TGW) approach; and (2) daily climate data with 0.5-degree resolution from the Coupled Model Intercomparison Project (CMIP) that is bias-adjusted and statistical downscaled by the Inter-Sectoral Impact Model Intercomparison Project (ISIMIP). In summary, helios is a model that standardizes methodology of heating and cooling degrees-hours and degree-days using publicly available data and advance the understanding of the impact of spatial and temporal temperature variability on building energy services.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Operational seasonal and interannual predictions of ocean conditions

Dr. Leetmaa described current work at the U.S. National Meteorological Center (NMC) on coupled systems leading to a seasonal prediction system. He described the way in which ocean thermal data is quality controlled and used in a four dimensional data assimilation system. This consists of a statistical interpolation scheme, a primitive equation ocean general circulation model, and the atmospheric fluxes that are required to force this. This whole process generated dynamically consist thermohaline and velocity fields for the ocean. Currently routine weekly analyses are performed for the Atlantic and Pacific oceans. These analyses are used for ocean climate diagnostics and as initial conditions for coupled forecast models. Specific examples of output products were shown both in the Pacific and the Atlantic Ocean.

Leetmaa, Ants↗
NASA NTRS1983

A static model of chromospheric heating in solar flares

The response of the solar chromosphere to flare processes, namely nonthermal electrons, thermal conduction, and coronal pressure, is modeled. Finite difference methods employing linearization and iteration are used in obtaining simultaneous solutions to the equations of steady-state energy balance, hydrostatic equilibrium, radiative transfer, and atomic statistical equilibrium. The atmospheric response is assumed to be confined to one dimension by a strong vertical magnetic field. A solution is obtained to the radiative transfer equation for the most important optically thick transitions of hydrogen, magnesium, and calcium. The theoretical atmospheres discussed here are seen as elucidating the role of various physical processes in establishing the structure of flare chromospheres. At low coronal pressures, conduction is found to be more important than nonthermal electrons in establishing the position of the transition region. Only thermal conduction can adequately account for the chromospheric evaporation in compact flares. Of the mechanisms considered, only nonthermal electrons bring about significant heating below the flare transition region.

Ricchiazzi, P. J.↗
DOE OSTI2022

Structure of the thermal boundary layer in turbulent channel flows at transcritical conditions

Enhanced fluctuations, steep gradients, and intensified heat transfer are characteristics of wall-bounded turbulence at transcritical conditions. Although such conditions are prevalent in numerous technical applications, the structure of the thermal boundary layer under realistic density gradients and heating conditions remains poorly understood. Specifically, statistical descriptions of the temperature field in such flows are provided inconsistently using existing models. To address this issue, direct numerical simulations are performed by considering fully developed transcritical turbulent channel flow at pressure and temperature conditions that cause density changes of a factor of up to $O(20)$ between the hot and cold walls. As a consequence of the proximity of the Widom line to the hot wall, significant asymmetries are observed when comparing regions near the cold wall and near the hot wall. Previous transformations that attempt to collapse the near-wall mean temperature profiles among different cases to a single curve are examined. By addressing model deficiencies of these transformations, a formulation for an improved mean temperature transformation is proposed, with appropriate considerations for real fluid effects that involve strong variations in thermodynamic quantities. Our proposed transformation is shown to perform well in collapsing the slope of the logarithmic region to a single universal value with reduced uncertainty. Coupled with a predictive framework to estimate the non-universal shift parameter of the logarithmic region using a priori information, our transformation provides an analytic profile to model the near-wall mean temperature. These results thus provide a framework to guide the development of models for wall-bounded transcritical turbulence.

42 ENGINEERING↗
NASA NTRS2022

Wichita Climate II: Quantifying and Mapping Urban Heat to Inform Equitable and Sustainable Urban Planning Initiatives in Wichita, Kansas

Wichita, Kansas is experiencing a host of climate threats, particularly extreme heat manifested through Urban Heat Islands (UHI). Heat is unevenly distributed within cities due to factors such as income inequality, historical discriminatory practices like redlining, and divestment in neighborhoods of color. This leads to less vegetation and more heat-absorbing infrastructure in specific communities. Moreover, adverse effects of heat, including heat-related morbidity and mortality, disproportionately impact populations that experience vulnerability through social inequities and structural discrimination. Heat vulnerability is a combination of the factors of heat exposure, sensitivity, and adaptive capacity, and can be harnessed to guide urban heat interventions. This DEVELOP project partnered with the City of Wichita to understand the spatial distribution and drivers of UHIs and heat vulnerability indicators. The team modeled outcomes of tree cover interventions using Landsat 8’s Thermal Infrared Sensor (TIRS) and Operational Land Imager (OLI), Landsat 9 TIRS-2 and OLI-2, and the International Space Station’s Ecosystem Spaceborne Thermal Radiometer Experiment on the International Space Station (ECOSTRESS) sensor, along with the Integrated Valuation of Ecosystem Services and Tradeoffs (InVEST) Urban Cooling model. The team also leveraged statistical analysis by implementing principal component analysis to develop a heat vulnerability index (HVI) specific to Wichita. Ultimately, the project’s outputs will inform the City of Wichita’s Climate Adaptation and Mitigation Plan, identify priority areas for heat mitigation initiatives, and be used in public-facing communications to educate communities on the impacts of urban heat.

Environmental Justice↗
NASA NTRSDate not supplied

Colloids in Microgravity

Colloidal particles are important in a broad range of applications in technology and materials processing. Due to high sensitivity to thermal fluctuations, a suspension of colloidal particles is considered as an assembly of super-atoms in condensed matter physics. This feature provides an excellent experimental model in statistical mechanics for fundamental studies of microstructural evolution and phase transformation at the individual particle level. However, using colloids to probe three-dimensional phase transitions on Earth remains a challenge as they can be influenced by the gravity force causing the particles to sediment and the solvent to flow. To suppress the undesirable gravity effects, experiments on concentrated colloids were carried out in the International Space Station (ISS) Light Microscopy Module. We will present results of these experiments.

Colloids↗
NASA NTRS1995

Magnetospheric space plasma investigations

Topics and investigations covering this period of this semiannual report period (August 1994 - January 1995) are as follows: (1) Generalized SemiKinetic (GSK) modeling of the synergistic interaction of transverse heating of ionospheric ions and magnetospheric plasma-driven electric potentials on the auroral plasma transport. Also, presentations of GSK modeling of auroral electron precipitation effects on ionospheric plasma outflows, of ExB effects on such outflow, and on warm plasma thermalization and other effects during refilling with pre-existing warm plasmas; (2) Referees' reports received on the statistical study of the latitudinal distributions of core plasmas along the L = 4.6 field line using DE-1/RIMS data. Other work is concerned in the same field, field-aligned flows and trapped ion distributions; and (3) A short study has been carried out on heating processes in low density flux tubes in the outer plasmasphere. The purpose was to determine whether the high ion temperatures observed in these flux tubes were due to heat sources operating through the thermal electrons or directly to the ions. Other investigations center along the same area of plasmasphere-ionosphere coupling. The empirical techniques and model, the listing of hardware calibrated, and/or tested, and a description of notable meetings attended is included in this report, along with a list of all present publication in submission or accepted and those reference papers that have resulted from this work thus far.

Comfort, Richard H.↗
DOE OSTI2022

Active learning of chemical reaction networks via probabilistic graphical models and Boolean reaction circuits

Discerning networks of many reactions among multiple interconverting species is challenging. Here, we present a reaction network identification methodology. Our methodology enumerates all stoichiometrically and chemically feasible reactions and requires statistical evidence from effluent concentrations for the inclusion or exclusion of each from the reaction network, contrasting with the commonly seen incremental approach and other work of relying heavily upon chemical intuition and assuming the reactions occurring. Using graph theory alongside an active learning design of experiments that propose maximally informative feeds, we identify the underlying reaction network with minimal laboratory runs. Here, we introduce chemistry-probabilistic graphical modeling and Boolean reaction circuits to statistically quantify which reactions occur from effluent concentrations. Our methodology accurately discerns active reactions, as showcased upon a laboratory network of cross-ketonization of furoic and lauric acid and validated upon simulated networks of thermal and CO 2 -assisted ethane dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation

The oxidation of cycloalkanes is important in the combustion of transportation fuels and in atmospheric secondary organic aerosol formation. A transient carbon-centered radical intermediate (•QOOH) in the oxidation of cyclohexane is identified through its infrared fingerprint and time- and energy-resolved unimolecular dissociation dynamics to hydroxyl (OH) radical and bicyclic ether products. Although the cyclohexyl ring structure leads to three nearly degenerate •QOOH isomers (β-, γ-, and δ-QOOH), their transition state (TS) barriers to OH products are predicted to differ considerably. Selective characterization of the β-QOOH isomer is achieved at excitation energies associated with the lowest TS barrier, resulting in rapid unimolecular decay to OH products that are detected. A benchmarking approach is employed for the calculation of high-accuracy stationary point energies, in particular TS barriers, for cyclohexane oxidation (C 6 H 11 O 2 ), building on higher-level reference calculations for the smaller ethane oxidation (C 2 H 5 O 2 ) system. The isomer-specific characterization of β-QOOH is validated by comparison of experimental OH product appearance rates with computed statistical microcanonical rates, including significant heavy-atom tunneling, at energies in the vicinity of the TS barrier. Master-equation modeling is utilized to extend the results to thermal unimolecular decay rate constants at temperatures and pressures relevant to cyclohexane combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Time-dependent experimental identification of inter-ELM microtearing modes in the tokamak edge on DIII-D

In a series of discharges on the DIII-D tokamak, fast vertical plasma jogs are used to induce current perturbations in the steep gradient region of the H-mode edge. These current perturbations directly influence the edge q profile, decoupling the resonant location and instability drive of pedestal-localized microtearing modes (MTMs.) By exploiting this effect, we develop and apply a new experimental technique to track the dynamical frequency evolution of MTMs in the pedestal region, providing a compelling validation of the MTM model. The frequency of potential MTMs is calculated as the Doppler-shifted electron diamagnetic frequency at rational q=m/n surfaces, showing remarkable agreement with chirped frequency behavior of n=3, 4 and 5 modes detected with fast magnetics. Data is collected throughout multiple ELM cycles in order to build robust statistics describing the time-dependent frequency evolution of MTMs, which can be explained by examining the recovery of pedestal gradients after an ELM event. MTMs have a dominant transport contribution in the electron thermal channel, so the presented results indicate that reduced models of pedestal transport must be electromagnetic in nature and constructed with accurate calculations of MTM stability; inclusion of this physics is essential for accurate predictions of the electron temperature pedestal profile. Supporting measurements of mode saturation, propagation direction and transport fingerprints are made to support the dynamic frequency determination, unambiguously and experimentally identifying MTMs in the pedestal region of DIII-D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2000

Capacity of Pulse-Position Modulation (PPM) on Gaussian and Webb Channels

This article computes the capacity of various idealized soft-decision channels modeling an optical channel using an avalanche photodiode detector (APD) and pulse-position modulation (PPM). The capacity of this optical channel depends in a complicated way on the physical parameters of the APD and the constraints imposed by the PPM orthogonal signaling set. This article attempts to identify and separate the effects of several fundamental parameters on the capacity of the APD-detected optical PPM channel. First, an overall signal-to-noise ratio (SNR) parameter is de ned such that the capacity as a function of a bit-normalized version of this SNR drops precipitously toward zero at quasi-brick-wall limits on bit SNR that are numerically the same as the well-understood brick-wall limits for the standard additive white Gaussian noise (AWGN) channel. A second parameter is used to quantify the effects on capacity of one unique facet of the optical PPM channel (as compared with the standard AWGN channel) that causes the noise variance to be higher in signal slots than in nonsignal slots. This nonuniform noise variance yields interesting capacity effects even when the channel model is AWGN. A third parameter is used to measure the effects on capacity of the difference between an AWGN model and a non-Gaussian model proposed by Webb (see reference in [2]) for approximating the statistics of the APD-detected optical channel. Finally, a fourth parameter is used to quantify the blending of a Webb model with a pure AWGN model to account for thermal noise. Numerical results show that the capacity of M-ary orthogonal signaling on the Webb channel exhibits the same brick-wall Shannon limit, (M ln 2)=(M 1), as on the AWGN channel ( 1:59 dB for large M). Results also compare the capacity obtained by hard- and soft-output channels and indicate that soft-output channels o er a 3-dB advantage.

Dolinar, S.↗
NASA NTRSDate not supplied

Improved Aerothermal Reliability Analysis Enabled by the Mars Sample Return Earth Entry System Aerothermal Database

The Mars Sample Return (MSR) campaign is a series of missions designed to retrieve Martian rock and soil samples for detailed study on Earth. The campaign is split into three primary phases: sample collection with the Mars2020 rover, retrieval with the Sample Return Lander (SRL) and Mars Ascent Vehicle (MAV), and then return to Earth with the Earth Return Orbiter (ERO) and Capture, Containment, and Return System (CCRS) [1]. The final sequence in the Earth return phase is the delivery and entry of the Earth Entry System (EES) sample return capsule. Due to unprecedented planetary protection concerns, the sample return capsule is subject to strict reliability requirements. To this end, the MSR-EES aerothermal team has implemented a flexible aerothermal database architecture capable of integration with state-of-the-art trajectory codes to provide a more rigorous aerothermal reliability analysis. The EES database enables the generation of environments at any location on the heatshield and can incorporate trajectory uncertainties to both statistically quantify aerothermal environments for arcjet testing and produce material response boundary conditions to rigorously select thermal protection system (TPS) sizing environments. This poster will not discuss the fundamental modeling assumptions included in the database, and will instead focus on the downstream reliability analyses that can be performed with a database of this architecture.

MSR-EES↗
DOE OSTI2022

Cracking in first ramp to power of standard versus high thermal conductivity UO2 pellets via internal nuclear heating

Advanced fuel designs that incorporate thinner fuel UO2 pellets interspaced by high thermal conductivity inserts have been proposed, with the primary goals of reducing peak centerline temperatures and temperature gradients across fuel pellets and enhancing heat transfer from the fuel to the coolant. An initial series of experiments has been performed on this design, including laboratory experiments and a series of experiments using the Idaho National Laboratory (INL) Transient Reactor Test (TREAT) Facility, the latter of which compared thermal gradient driven fracture of standard pellet designs with that in the proposed advanced fuel design. Although reducing fracture is not the primary objective of the new fuel design, the lower thermal gradients are expected to reduce fracture, so it can serve as an indicator of the thermal behavior of this fuel in the reactor. The in-reactor tests were conducted at multiple linear heat generation rates and confirm the expected result that fracture in both the standard and advanced fuel pellets occurs during the first ramp to power in standard light-water reactor conditions. Post-irradiation examination of the experiment material was performed and included quantification of the extent of fracture in the fuel pellets. It was found that the advanced-design pellets reduce the extent of fracture in a statistically significant way. This confirms the expected behavior predicted by two-dimensional axisymmetric models of this experiment. This study is an important first experimental confirmation of the efficacy of the proposed inserts for achieving their desired effect on the thermal behavior of the fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Power Electronics Materials and Bonded Interfaces - Reliability and Lifetime

High temperature operation of wide bandgap devices continue to be a challenge for the power electronics packages. Thermal performance and reliability are important factors that determine the viability of a bonded interface for operation at high temperatures. In this presentation, we present the technical approach and key results from the research on sintered silver, transient liquid phase alloy, and polymeric materials. A lifetime prediction model that incorporates the thermomechanical behavior of sintered silver at 200C was developed. The copper-aluminum transient alloy completed 350 thermal cycles from -40C to 200C and little increase in the defect level was observed. In addition to material research, we initiated a time-series analysis on the scanning acoustic microscope images of eutectic solder to explore statistical forecasting methods and machine learning techniques. Initial results that report the accuracy of a few different statistical models are presented.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

High-Burnup LOCA Burst Susceptibility BISON Analysis in PWRs and BWRs

Accurately assessing high-burnup fuel behavior during loss-of-coolant accidents (LOCAs) is essential for understanding fuel fragmentation, relocation, and dispersal (FFRD) risks across the US light-water reactor fleet. This work updates previous Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program multiphysics LOCA analyses for a pressurized water reactor (PWR) and a boiling water reactor (BWR) by incorporating recent model and material property advancements in the BISON fuel performance code, including a high-burnup structure (HBS) model, revised cladding burst criteria, and updated thermal–mechanical correlations. This update was needed to support ongoing industry initiatives and upcoming regulatory changes. Full-core, rod-resolved operating histories generated using Virtual Environment for Reactor Analysis (VERA) and system-level LOCA conditions obtained from TRACE were applied to statistically representative rod samples in BISON to evaluate burst behavior and FFRD susceptibility. These calculations used two cladding burst correlations and three fuel pulverization models so that the predictions of these models could be compared. The updated PWR simulations show markedly improved numerical stability as the number of crashed simulations decreased by 95% compared to the previous study, and hence higher confidence in results. The updated PWR simulations predicted cladding bursts exclusively among once-burned, high-power rods, with two different cladding burst models identifying the same burst-susceptible population. Resulting FFRD susceptibility estimates are significantly reduced compared with earlier studies, driven by cooler predicted fuel and plenum temperatures, lower hoop strains, and reduced fission gas release in the updated models. In contrast, none of the BWR rods were predicted to burst under either burst criterion, reaffirming minimal BWR FFRD susceptibility even with updated HBS and material models. Comparisons between the PWR and BWR end-of-cycle predictions are made. Comparison with prior work highlights significant shifts in PWR fuel performance metrics and confirmation of earlier BWR conclusions. Overall, the updated results underscore the importance of having high-resolution detailed modeling capability and continuously integrating evolving material models and physics into high-resolution multiphysics simulations. The unified assessment presented here strengthens confidence in predicting high-burnup LOCA behavior by improving agreement between different cladding burst correlations. These results also provide an improved foundation for future BISON model development, FFRD susceptibility calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗