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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A control-oriented combustion model framework for compression ignition engines operating on low-reactivity fuel

This work focuses on zero-dimensional modeling of the heat release rate in a compression ignition engine operating on gasoline-like fuels. Due to the properties of gasoline, such as high volatility and longer ignition delay than diesel, the injection strategies can vary significantly from the operation with conventional diesel fuel. Different injection strategies are commonly used to achieve varying degrees of in-cylinder stratification in order to shape the combustion event and maximize efficiency. The proposed zero-dimensional combustion model was developed to account for the different stages in combustion caused by the fuel stratification. As the ignition delay model is an integral part of the entire combustion process and significantly affects the prediction accuracy, special attention has been paid to local phenomena influencing ignition delay. A one-dimensional spray model by Musculus and Kattke was employed in conjunction with a Lagrangian tracking approach in order to estimate the local air–fuel ratio within the spray tip, as a proxy for reactivity. The local air–fuel ratio, in-cylinder temperature and pressure were used in an integral fashion to estimate the ignition delay. Heat release rates were modeled using first-order non-linear differential equations. The proposed combustion model was validated against experimental data of a heavy-duty compression ignition engine with up to three injection events at mostly 1038 r/min and 14 bar brake mean effective pressure. Further validation of the model was carried out at other engine loads and speeds. Model prediction errors in CA50 of less than 1 °CA across all conditions were found. Modeling results of other combustion metrics such as combustion duration and indicated mean effective pressure are also highly satisfactory. In addition, the model has been shown to be capable of estimating the ringing intensity for most conditions.

Pamminger, Michael↗
DOE OSTI2021

Expanding Benchmarks for Nuclear Data Validation [Slides]

The presentation discusses benchmarking in comparison to experimental truth, the integral experiments that were performed, and that benchmarks are evaluated experiments. It also discusses validation testing, and that the ultimate goal of the validation end product is to improve evaluated nuclear data for applications It does state that validation highlights errors in the Nuclear Data Pipeline that affect applications, for example: Missing Cd Capture Gammas in ENDF/B-VII.1. It acknowledges that additional types of experiments are needed to test data used in applications, and that validation experiments do not have to be complicated and expensive. The presentation also discusses different types of measurements including activation foil and fission chamber measurements, reactor kinetics measurements, and subcritical measurements. The presentation concludes with an experiment summary and states that all applications need validation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Optimizing Geant4 Hadronic Models

Geant4, the leading detector simulation toolkit used in high energy physics, employs a set of physics models to simulate interactions of particles with matter across a wide range of energies. These models, especially the hadronic ones, rely largely on directly measured cross-sections and inclusive characteristics, and use physically motivated parameters. However, they generally aim to cover a broad range of possible simulation tasks and may not always be optimized for a particular process or a given material. The Geant4 collaboration recently made many parameters of the models accessible via a configuration interface. This opens a possibility to fit simulated distributions to the thin target experimental datasets and extract optimal values of the model parameters and the associated uncertainties. Such efforts are currently undertaken by the Geant4 collaboration with the goal of offering alternative sets of model parameters, also known as "tunes", for certain applications. The effort should subsequently lead to more accurate estimates of the systematic errors in physics measurements given the detector simulation role in performing the physics measurements. Results of the study are presented to illustrate how Geant4 model parameters can be optimized through applying fitting techniques, to improve the agreement between the Geant4 and the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Differential Property Prediction: A Machine Learning Approach to Experimental Design in Advanced Manufacturing

Advanced manufacturing techniques have enabled the production of materials with state-of-the-art properties. In many cases however, the development of physics-based models of these techniques lags behind their development in the lab. This means that material and process development proceeds largely via trial and error. This is sub-optimal since experiments are cost-, time-, and labor-intensive. In this work we propose a machine learning framework, differential property classification (DPC), which enables an experimenter to leverage machine learning's unparalleled pattern matching capability to pursue data-driven experimental design. DPC takes two possible experiment parameter sets and outputs a prediction of which will produce a material with a more desirable property specified by the operator. We demonstrate the success of DPC on AA7075 tube manufacturing process and mechanical property data using shear assisted processing and extrusion (ShAPE), an emerging solid phase processing technology. We show that by focusing on the experimenter's need to choose between multiple candidate experimental parameters, we can reframe the challenging regression task of predicting material properties from processing parameters, into a classification task on which machine learning models can achieve good performance.

advanced manufacturing, machine learning, ShAPE↗
DOE OSTI2025

Effective Li-Ion Transport Quantification in Composite Cathodes for All-Solid-State Batteries via Multiscale Modeling and Experiments

The tortuosity factor of composite cathodes significantly affects the rate performance of all-solid-state batteries (ASSBs) and has significant differences from systems with liquid electrolytes. Here, in this work, we report a simulation-experiment combined approach that quantifies the effective Li-ion transport in an ASSB composite cathode, which links tortuosity factor on ∼ μm scale to terminal voltage during cycling at the cell level (on ∼ cm scale). Two independent approaches of tortuosity factor quantification are considered: fitting electrochemical cycling data and verifying at different cycling rates and calculating from segmented tomography images, with the tortuosity factor quantified from both methods reaching self-consistency. The simulated terminal voltage using the quantified tortuosity factor has a small relative error of <3% compared to the experimental measurements. We find a significantly reduced value of the Bruggeman exponent of the catholyte phase (1.75), and using shape analysis, we show that rod-shaped catholyte particles play an important role in lowering the tortuosity factor.

Yao, Archie Mingze [Univ. of Michigan, Ann Arbor, ↗
DOE OSTI2022

Physics-Informed Neural Network Solution of Point Kinetics Equations for a Nuclear Reactor Digital Twin

A digital twin (DT) for nuclear reactor monitoring can be implemented using either a differential equations-based physics model or a data-driven machine learning model. The challenge of a physics-model-based DT consists of achieving sufficient model fidelity to represent a complex experimental system, whereas the challenge of a data-driven DT consists of extensive training requirements and a potential lack of predictive ability. We investigate the performance of a hybrid approach, which is based on physics-informed neural networks (PINNs) that encode fundamental physical laws into the loss function of the neural network. We develop a PINN model to solve the point kinetic equations (PKEs), which are time-dependent, stiff, nonlinear, ordinary differential equations that constitute a nuclear reactor reduced-order model under the approximation of ignoring spatial dependence of the neutron flux. The PINN model solution of PKEs is developed to monitor the start-up transient of Purdue University Reactor Number One (PUR-1) using experimental parameters for the reactivity feedback schedule and the neutron source. The results demonstrate strong agreement between the PINN solution and finite difference numerical solution of PKEs. We investigate PINNs performance in both data interpolation and extrapolation. For the test cases considered, the extrapolation errors are comparable to those of interpolation predictions. Extrapolation accuracy decreases with increasing time interval.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

The impact of detection rate changes and correlations on random-coincidence background measurements

Coincidence detection of multiple particles emitted during an experiment can yield a new depth of understanding of the underlying process under study. However, the probability of detecting particles that are generated from the same physical event within a given coincidence time window is generally much lower than that of detecting particles that appear in the same coincidence time window, but were not created from the same physical event, and are therefore detected randomly in coincidence with each other. Thus, accurate and precise methods of measuring this random-coincidence background are essential for a wide variety of fields of science. A method to determine this background directly using the data themselves without any additional experimental run time or fake signals introduced in the data was recently established (O’Donnell, 2016). This method yields a statistical uncertainty on the random-coincidence background that is orders of magnitude smaller than that of the true coincidence data, though the potential for systematic errors of backgrounds from this method was never explored. In this work, we discuss common varieties of correlated and uncorrelated changes in the detection rates of each particle detected in an experiment. Here we demonstrate here that a correlation between particle detection rates from, for example, an incident particle beam that initiates a physical process of interest, creates systematic errors in the random-coincidence background measurement. We also discuss the impact of a variety of other realistic scenarios for rate changes in experiments. Lastly, a method is introduced to correct for errors in the random-coincidence background from any source, yielding an optimization between statistical precision and eliminating potential lingering systematic errors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

The Temperature Dependence of the Langmuir Adsorption Model for a Single-Site Metal–Organic Framework

The single-site Langmuir adsorption model, also known as the Langmuir isotherm equation, is one of the simplest possible descriptions of adsorption phenomena, and yet finds widespread applicability across a range of disciplines. In its simplest form, it is deployed to treat adsorption equilibria at constant temperature (i.e., along isotherms); however, at the heart of its derivation is a more general class of models that each incorporate an explicit temperature dependence, subject to assumptions about the spatial/translational degrees of freedom of the adsorbed species. In this work, measurements of the temperature dependence of supercritical adsorption of H 2 on a single-site metal-organic framework (MOF) are presented, and fitted using a range of Langmuir models with distinct treatments of degrees of freedom in the adsorbed phase. Surprisingly, all of the models can be used to adequately represent the measured data, despite yielding significantly different values for binding energy and the temperature dependence of the isosteric enthalpy of adsorption (i.e., the isosteric heat, qst). Furthermore, a critical finding is that the mean-temperature isosteric enthalpy of adsorption remains consistent across all models within experimental error, highlighting its reliability for evaluating adsorption thermodynamics.

08 HYDROGEN↗
DOE OSTI2026

Virtual refrigerant charge sensor for variable-speed heat pumps based on feature selection

The refrigerant charge level in heat pump systems significantly impacts their energy efficiency. Virtual refrigerant charge (VRC) sensing technology has been comprehensively investigated and well-established due to its lower cost compared to physical sensors. However, the previous VRC research often relied on expert judgment and physical reasoning for their variable selection, which can potentially select redundant (or highly correlated) or insignificant features, and it is also primarily focused on single-speed systems. To address these challenges, this study proposes a VRC algorithm for variable-speed heat pumps that selects features through a rigorous feature selection method in combination with physical insights. We also propose a piecewise linear model structure segmented by subcooling temperature to accurately predict charge levels, particularly when subcooling temperatures are substantially low. The proposed algorithm was evaluated using experimental data of a residential R410A heat pump, and the performance was compared with two baseline VRC algorithms. The results are: (1) The proposed algorithm outperforms for the case with subcooling temperature less than 1 °C. (2) The proposed algorithm achieves a tested mean absolute percentage error (MAPE) of 4.23%, and improves the overall accuracy for cooling conditions by approximately 60%, compared with the two baseline algorithms. (3) The proposed algorithm uses two fewer features and improves the accuracy for undercharge cooling conditions by 68.0%, compared with baseline algorithm 2. These improvements enhance prediction accuracy and prevent overfitting, providing a more reliable refrigerant charge level prediction and helping improve the heat pump energy efficiency.

Liang, Chenjiyu↗
DOE OSTI2025

High-Fidelity CFD Assessments of Flow Resistance in a 61-Pin Wire-Wrapped Assembly with Partially Blocked Channels

The examination of thermal-hydraulic behaviors in wire-wrapped rod bundles continues to be an active area of research. The sodium fast reactor, a prominent candidate in next-generation nuclear designs, utilizes a hexagonal configuration of wire-wrapped fuel pins. Here, the potential for channel blockage within this compact arrangement poses a significant safety challenge, spurring a number of recent experimental and computational investigations to evaluate its impact on flow and heat transfer. The present work aims to benchmark the high-fidelity NekRS computational fluid dynamics (CFD) solver in predicting the pressure drops associated with substantial blockages, using available experimental data as a reference. A 61-pin wire-wrapped fuel assembly with two flow blockage configurations has been simulated and investigated at a range of low to moderate Reynolds numbers (487 ≤ Re ≤ 14 600). The NekRS solver demonstrates an exponential reduction of spatial discretization error with increasing polynomial order. The high level of agreement between the numerical results and measured data confirms the accuracy and consistency of the present numerical approach. This benchmark study establishes the capability of NekRS to perform reliable hydrodynamic simulations for sodium fast reactor applications and supports its use in design, licensing, and safety analyses.

CFD Benchmarking↗
DOE OSTI2020

Development of a tomographic reconstruction method for axisymmetric D α emission profiles in the ITER plasma boundary

A tomographic method for reconstructing the axially symmetric D α emission profile in the ITER scrape-off layer and divertor from D α intensity measurements in the fields of view (FoV) of Vis/IR TV and Divertor Impurity Monitor diagnostics is under development. The method takes into account the strong background signal due to stray light from divertor produced by reflections from the metal wall of the vacuum chamber. The method allows to filter out the reflections in D α signals measured in the main chamber. Here, the accuracy of this method is tested within the framework of a synthetic diagnostic, which uses the Raysect and Cherab numerical codes for ray-tracing simulations. The D α emission profiles, simulated with the SOLPS and OEDGE codes, are used as synthetic experimental data. Uncertainty in light reflection properties of the first wall (FW) is the major factor affecting the accuracy of the D α emission reconstruction. The dependence on the uncertainty in the FW surface roughness and on the ratio of diffusive to specular reflection of the error in recovering useful D α signals (the direct light without reflections) in the FoV of the ITER main chamber H-alpha and Visible Spectroscopy Diagnostic is obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Deterministic incident-wave elevation prediction in intermediate water depth

Potential performance gains from optimal (non-causal) impedance-matching control of wave energy devices in irregular ocean waves are dependent on deterministic wave elevation prediction techniques that work well in practical applications. Although a number of devices are designed for operation in intermediate water depths, little work has been reported on deterministic wave prediction in such depths. Here, we investigated a deterministic wave-prediction technique based on an approximate propagation model that leads to an analytical formulation, which may be convenient to implement in practice. To improve accuracy, an approach to combine predictions based on multiple up-wave measurement points is evaluated. The overall method is tested using experimental time-series measurements recorded in the U.S. Navy MASK basin in Carderock, MD, USA. For comparison, an alternative prediction approach based on Fourier coefficients is also tested with the same data. Comparison of prediction approaches with direct measurements suggest room for improvement. Possible sources of error including tank reflections are estimated, and potential mitigation approaches are discussed.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Machine learning of high dimensional data on a noisy quantum processor

Abstract Quantum kernel methods show promise for accelerating data analysis by efficiently learning relationships between input data points that have been encoded into an exponentially large Hilbert space. While this technique has been used successfully in small-scale experiments on synthetic datasets, the practical challenges of scaling to large circuits on noisy hardware have not been thoroughly addressed. Here, we present our findings from experimentally implementing a quantum kernel classifier on real high-dimensional data taken from the domain of cosmology using Google’s universal quantum processor, Sycamore. We construct a circuit ansatz that preserves kernel magnitudes that typically otherwise vanish due to an exponentially growing Hilbert space, and implement error mitigation specific to the task of computing quantum kernels on near-term hardware. Our experiment utilizes 17 qubits to classify uncompressed 67 dimensional data resulting in classification accuracy on a test set that is comparable to noiseless simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Digital autofocusing of a coded-aperture Laue diffraction microscope

To provide optimal depth resolution with a coded-aperture Laue diffraction microscope, an accurate position of the coded-aperture and its scanning geometry need to be known. However, finding the geometry by trial and error is a time-consuming and often challenging process because of the large number of parameters involved. In this paper, we propose an optimization approach to automate the focusing process after data is collected. Here we demonstrate the robustness and efficiency of the proposed approach with experimental data taken at a synchrotron facility.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Predicting secondary organic aerosol phase state and viscosity and its effect on multiphase chemistry in a regional-scale air quality model

Atmospheric aerosols are a significant public health hazard and have substantial impacts on the climate. Secondary organic aerosols (SOAs) have been shown to phase separate into a highly viscous organic outer layer surrounding an aqueous core. This phase separation can decrease the partitioning of semi-volatile and low-volatile species to the organic phase and alter the extent of acid-catalyzed reactions in the aqueous core. A new algorithm that can determine SOA phase separation based on their glass transition temperature (T g ), oxygen to carbon (O:C) ratio and organic mass to sulfate ratio, and meteorological conditions was implemented into the Community Multiscale Air Quality Modeling (CMAQ) system version 5.2.1 and was used to simulate the conditions in the continental United States for the summer of 2013. SOA formed at the ground/surface level was predicted to be phase separated with core–shell morphology, i.e., aqueous inorganic core surrounded by organic coating 65.4 % of the time during the 2013 Southern Oxidant and Aerosol Study (SOAS) on average in the isoprene-rich southeastern United States. Our estimate is in proximity to the previously reported ~70 % in literature. The phase states of organic coatings switched between semi-solid and liquid states, depending on the environmental conditions. The semi-solid shell occurring with lower aerosol liquid water content (western United States and at higher altitudes) has a viscosity that was predicted to be 10 2 –10 12 Pa s, which resulted in organic mass being decreased due to diffusion limitation. Organic aerosol was primarily liquid where aerosol liquid water was dominant (eastern United States and at the surface), with a viscosity <10 2 Pa s. Phase separation while in a liquid phase state, i.e., liquid–liquid phase separation (LLPS), also reduces reactive uptake rates relative to homogeneous internally mixed liquid morphology but was lower than aerosols with a thick viscous organic shell. The sensitivity cases performed with different phase-separation parameterization and dissolution rate of isoprene epoxydiol (IEPOX) into the particle phase in CMAQ can have varying impact on fine particulate matter (PM 2.5 ) organic mass, in terms of bias and error compared to field data collected during the 2013 SOAS. This highlights the need to better constrain the parameters that govern phase state and morphology of SOA, as well as expand mechanistic representation of multiphase chemistry for non-IEPOX SOA formation in models aided by novel experimental insights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nuclear Criticality Safety Integral Experiment Covariance Determination

Integral benchmarks for criticality safety and nuclear data validation require expensive uncertainty quantification studies. Commonly, the uncertainty quantification ignores correlations between experiments that share components. Experiments such as the TEX (Thermal/Epithermal eXperiments) campaigns consist of many shared parts between experiments, such as fuel, which creates a strong correlation in their errors. While these correlations are known to exist, they are often not estimated due to the complexity of such calculations. This paper describes a software package that uses an intuitive method of determining the covariance for each of the experimental components, providing a correlation matrix for each family of parts across the multiple cases examined within a benchmark. The code uses the TEX-HEU campaign as a proof of concept, and we show that the correlations can be calculated with information commonly found in ICSBEP (International Criticality Safety Benchmark Evaluation Project) benchmarks. The estimated covariances are used in χ 2 trending studies to evaluate their impact on nuclear data validation. The covariance determination code can be easily integrated into current benchmark evaluations as well as reevaluating legacy benchmark uncertainties. Uncertainty correlation calculations should become the baseline for criticality safety integral experiment benchmarks and can now be easily calculated with the described software package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Here we present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the $B$ 1 and $B$ 2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B 1 and B 2 magnetostrictive coefficients in the range of 0–1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for $B$ 1 and $B$ 2 , only the genetic algorithm optimized results can capture the second peak in the $B$ 1 magnetostrictive coefficient which occurs near approximately 800 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Coexistent quantum channel characterization using quantum process tomography with spectrally resolved detection

The coexistence of classical and quantum signals over the same optical fiber is critical for quantum networks operating within the existing communications infrastructure. Here, we characterize the quantum channel that results from distributing approximate single-photon polarization-encoded qubits simultaneously with classical light of varying intensities through a 25 km fiber-optic channel. We use spectrally resolved quantum process tomography with a newly developed Bayesian reconstruction method to estimate the quantum channel from experimental data, both with and without classical noise. Furthermore, we show that the coexistent fiber-based quantum channel has high process fidelity with an ideal depolarizing channel if the noise is dominated by Raman scattering. These results aid future development of quantum repeater designs and quantum error-correcting codes which benefit from realistic channel error models.

Chapman, Joseph↗