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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 OSTI2017

Integrated Predictive Tools for Customizing Microstructure and Material Properties of Additively Manufactured Aerospace Components

Additive Manufacturing (AM) refers to a process by which digital three-dimensional (3-D) design data is converted to build up a component by depositing material layer-by-layer. United Technologies Corporation (UTC) is currently involved in fabrication and certification of several AM aerospace structural components made from aerospace materials. This is accomplished by using optimized process parameters determined through numerous design-of-experiments (DOE)-based studies. Certification of these components is broadly recognized as a significant challenge, with long lead times, very expensive new product development cycles and very high energy consumption. Because of these challenges, United Technologies Research Center (UTRC), together with UTC business units have been developing and validating an advanced physics-based process model. The specific goal is to develop a physics-based framework of an AM process and reliably predict fatigue properties of built-up structures as based on detailed solidification microstructures. Microstructures are predicted using process control parameters including energy source power, scan velocity, deposition pattern, and powder properties. The multi-scale multi-physics model requires solution and coupling of governing physics that will allow prediction of the thermal field and enable solution at the microstructural scale. The state-of-the-art approach to solve these problems requires a huge computational framework and this kind of resource is only available within academia and national laboratories. The project utilized the parallel phase-fields codes at Oak Ridge National Laboratory (ORNL) and Lawrence Livermore National Laboratory (LLNL), along with the high-performance computing (HPC) capabilities existing at the two labs to demonstrate the simulation of multiple dendrite growth in threedimensions (3-D). The LLNL code AMPE was used to implement the UTRC phase field model that was previously developed for a model binary alloy, and the simulation results were compared against the UTRC simulation results, followed by extension of the UTRC model to simulate multiple dendrite growth in 3-D. The ORNL MEUMAPPS code was used to simulate dendritic growth in a model ternary alloy with the same equilibrium solidification range as the Ni-base alloy 718 using realistic model parameters, including thermodynamic integration with a Calphad based model for the ternary alloy. Implementation of the UTRC model in AMPE met with several numerical and parametric issues that were resolved and good comparison between the simulation results obtained by the two codes was demonstrated for two dimensional (2-D) dendrites. 3-D dendrite growth was then demonstrated with the AMPE code using nondimensional parameters obtained in 2-D simulations. Multiple dendrite growth in 2-D and 3-D were demonstrated using ORNL’s MEUMAPPS code using simple thermal boundary conditions. MEUMAPPS was then modified to incorporate the complex, time-dependent thermal boundary conditions obtained by UTRC’s thermal modeling of single track AM experiments to drive the phase field simulations. The results were in good agreement with UTRC’s experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural and thermal properties of Na 2 Mn(SO 4 ) 2 ·4H 2 O and Na 2 Ni(SO 4 ) 2 ·10H 2 O

The title compounds were prepared via a wet chemistry route and their crystal structures were determined from single crystal X-ray diffraction data. Na 2 Mn(SO 4 ) 2 ·4H 2 O crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 5.5415(2), b = 8.3447(3), c = 11.2281(3) Å, β = 100.172(1)°, V = 511.05(3) Å 3 and Z = 2. Na 2 Ni(SO 4 ) 2 ·10H 2 O also crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 12.5050(8), b = 6.4812(4), c = 10.0210(6) Å, β = 106.138(2)°, V = 780.17(8) Å3 and Z = 2. Na 2 Mn(SO 4 ) 2 ·4H 2 O is a new member of the blödite family of compounds, whereas Na 2 Ni(SO 4 ) 2 ·10H 2 O is isostructural with Na 2 Mg(SO 4 ) 2 ·10H 2 O. The structure of Na 2 Mn(SO 4 ) 2 ·4H 2 O is built up of [Mn(SO 4 ) 2 (H 2 O) 4 ] 2– building blocks connected through moderate O–H…O hydrogen bonds with the sodium atoms occupying the large tunnels along the a axis and the manganese atom lying on an inversion center, whereas the structure of Na 2 Ni(SO 4 ) 2 ·10H 2 O is built up of [Ni(H 2 O) 6 ] 2+ and [Na 2 (SO 4 ) 2 (H 2 O) 4 ] 2– layers. These layers which are parallel to the (100) plane are interconnected through moderate O–H…O hydrogen bonds. Here, the thermal gravimetric- and the powder X-ray diffraction-analyzes showed that only the nickel phase was almost pure. At a temperature above 300 °C, all the water molecules evaporated and a structural phase transition from P2 1 /c-Na 2 Ni(SO 4 ) 2 ·10H 2 O to C2/c-Na 2 Ni(SO 4 ) 2 was observed. C2/c-Na 2 Ni(SO 4 ) 2 is thermally more stable than Na 2 Fe(SO 4 ) 2 and therefore it would be suitable as the positive electrode for sodium ion batteries if a stable electrolyte at high voltage is developed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Composite load spectra for select space propulsion structural components

The objective of this program is to develop generic load models with multiple levels of progressive sophistication to simulate the composite load spectra that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades, and liquid oxygen (LOX) posts and system ducting. These models will be developed using two independent approaches. The first approach consists of using state-of-the-art probabilistic methods to describe the individual loading conditions and combinations of these loading conditions to synthesize the composite load spectra simulation. The methodology required to combine the various individual load simulation models (hot-gas dynamic, vibrations, instantaneous position, centrifugal field, etc.) into composite load spectra simulation models will be developed under this program. A computer code incorporating the various individual and composite load spectra models will be developed to construct the specific load model desired. The second approach, which is covered under the options portion of the contract, will consist of developing coupled models for composite load spectra simulation which combine the (deterministic) models for composite load dynamic, acoustic, high-pressure and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients will then be determined using advanced probabilistic simulation methods with and without strategically selected experimental data. This report covers the efforts of the third year of the contract. The overall program status is that the turbine blade loads have been completed and implemented. The transfer duct loads are defined and are being implemented. The thermal loads for all components are defined and coding is being developed. A dynamic pressure load model is under development. The parallel work on the probabilistic methodology is essentially completed. The overall effort is being integrated in an expert system code specifically developed for this project.

Newell, J. F.↗
DOE OSTI2017

The Pointing Self-calibration Algorithm for Aperture Synthesis Radio Telescopes

This paper is concerned with algorithms for calibration of direction-dependent effects (DDE) in aperture synthesis radio telescopes (ASRT). After correction of direction-independent effects (DIE) using self-calibration, imaging performance can be limited by the imprecise knowledge of the forward gain of the elements in the array. In general, the forward gain pattern is directionally dependent and varies with time due to a number of reasons. Some factors, such as rotation of the primary beam with Parallactic Angle for Azimuth–Elevation mount antennas are known a priori. Some, such as antenna pointing errors and structural deformation/projection effects for aperture-array elements cannot be measured a priori. Thus, in addition to algorithms to correct for DD effects known a priori, algorithms to solve for DD gains are required for high dynamic range imaging. Here, we discuss a mathematical framework for antenna-based DDE calibration algorithms and show that this framework leads to computationally efficient optimal algorithms that scale well in a parallel computing environment. As an example of an antenna-based DD calibration algorithm, we demonstrate the Pointing SelfCal (PSC) algorithm to solve for the antenna pointing errors. Our analysis show that the sensitivity of modern ASRT is sufficient to solve for antenna pointing errors and other DD effects. We also discuss the use of the PSC algorithm in real-time calibration systems and extensions for antenna Shape SelfCal algorithm for real-time tracking and corrections for pointing offsets and changes in antenna shape.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1997

The Kinematics of Treadmill Locomotion in Space

Locomotion on a treadmill in 0 G will probably remain a centerpiece of NASA's exercise countermeasures programme. This form of physical activity has the potential to cause large bone and muscle forces as well as loading during a period of continuous treadmill exercise. A critical concern is the provision of a treadmill which can approximate 1 G performance in space. At this point, no adequate objective measurements of in-flight treadmill kinetics or of the human response to this activity have been made. Interpretation of the results obtained in the present study is limited by the following: (1) bungee tensions were not measured; (2) ground reaction forces were not measured in parallel with the kinematic measurements; and (3) the instrumentation used to film the astronauts could itself have been affected by microgravity. Despite these shortcomings, what is apparent is that exercise during NASA missions STS 7 and STS 8 resulted in leg motions that were similar to those found during 1 G locomotion on an inclined passive treadmill and on an active treadmill at an even steeper grade. In addition, it was apparent that the majority of the loads were transmitted through the forefoot, and one can surmise that this style of running would result in physiologically significant tensions in the calf musculature and resultant ankle compressive loading. Further speculation regarding limb loading is complicated by the fact that varying amounts of force are transmitted through (1) the treadmill handle and (2) bungee cords that act as a tether. New generations of treadmills are being manufactured that could provide I important information for planners of long-duration space missions. If these types of treadmill are flown on future missions, it will be possible to control bungee tensions more precisely, control for grade and speed, and, most importantly, provide data on the rates and magnitudes of limb loading. These data could then be incorporated into biomechanical models of the lower limb to more fully understand mechanisms of load transmission from distal to proximal structures and to optimize in-flight exercise protocols in such a way that muscle and bone loss could be reduced.

Thornton, W. E.↗
DOE OSTI2026

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗
NASA NTRS1995

Analysis of the heliospheric current sheet at Earth's orbit and model comparisons

IMP 8 magnetic field data for the first half of the year 1994, i.e., for about 6 solar rotations, are analyzed around regions of sector boundary crossings with the purpose of obtaining both gross- and fine-scale characteristics of the related heliospheric current sheets separating the observed sectors. For purposes of estimating the attitudes of the normals to the sector boundaries. analysis intervals (sometimes 30 min or more in length) allowing the field to fully complete an excursion of about 180 deg were used in the study, which consisted of variance analyses of the field within those intervals. The resulting boundary normals were analyzed and compared to known (generic) models of projected heliospheric current sheets and to a coronal field model for the same time period. One of the most outstanding features of the resulting ensemble of estimated boundary normals for this period is that they strongly prefer low inclinations, indicating that the observations do not support a 1 AU model that predicts a current sheet whose surface is approximately parallel with the sun's equator, such as the 'sombrero' model. They instead support a model that predicts a relatively high inclination current sheet at 1 AU. Also the normals assume a surprisingly large range of longitudes, somewhat favoring those consistent with a Parker model (45 deg and 225 deg) and/or radial alignment (0 deg and 180 deg). These boundary structures, as defined, are shown typically to be as broad as several hundred proton gyroradii, but having embedded within them very thin structures associated with stronger currents. Such thin structures have normals usually differing markedly from the gross boundary. For some crossings there are indications of a wave-like structure in the current sheet as it passed the spacecraft.

Lepping, R. P.↗
DOE OSTI2024

3D modeling of deep borehole electromagnetic measurements with energized casing source for fracture mapping at the Utah Frontier Observatory for Research in Geothermal Energy

Here, we present a 3D numerical modelling analysis evaluating the deployment of a borehole electromagnetic measurement tool to detect and image a stimulated zone at the Utah Frontier Observatory for Research in Geothermal Energy geothermal site. As the depth to the geothermal reservoir is several kilometres and the size of the stimulated zone is limited to several 100 m, surface-based controlled-source electromagnetic measurements lack the sensitivity for detecting changes in electrical resistivity caused by the stimulation. To overcome the limitation, the study evaluates the feasibility of using a three-component borehole magnetic receiver system at the Frontier Observatory for Research in Geothermal Energy site. To provide sufficient currents inside and around the enhanced geothermal reservoir, we use an injection well as an energized casing source. To efficiently simulate energizing the injection well in a realistic 3D resistivity model, we introduce a novel modelling workflow that leverages the strengths of both 3D cylindrical-mesh-based electromagnetic modelling code and 3D tetrahedral-mesh-based electromagnetic modelling code. The former is particularly well-suited for modelling hollow cylindrical objects like casings, whereas the latter excels at representing more complex 3D geological structures. In this workflow, our initial step involves computing current densities along a vertical steel-cased well using a 3D cylindrical electromagnetic modelling code. Subsequently, we distribute a series of equivalent current sources along the well's trajectory within a complex 3D resistivity model. We then discretize this model using a tetrahedral mesh and simulate the borehole electromagnetic responses excited by the casing source using a 3D finite-element electromagnetic code. This multi-step approach enables us to simulate 3D casing source electromagnetic responses within a complex 3D resistivity model, without the need for explicit discretization of the well using an excessive number of fine cells. We discuss the applicability and limitations of this proposed workflow within an electromagnetic modelling scenario where an energized well is deviated, such as at the Frontier Observatory for Research in Geothermal Energy site. Using the workflow, we demonstrate that the combined use of the energized casing source and the borehole electromagnetic receiver system offer measurable magnetic field amplitudes and sensitivity to the deep localized stimulated zone. The measurements can also distinguish between parallel-fracture anisotropic reservoirs and isotropic cases, providing valuable insights into the fracture system of the stimulated zone. Besides the magnetic field measurements, vertical electric field measurements in the open well sections are also highly sensitive to the stimulated zone and can be used as additional data for detecting and imaging the target. We can also acquire additional multiple-source data by grounding the surface electrode at various locations and repeating borehole electromagnetic measurements. This approach can increase the number of monitoring data by several factors, providing a more comprehensive dataset for analysing the deep-localized stimulated zone. The numerical analysis indicates that it is feasible to use the combination of the energized casing and downhole electromagnetic measurements in monitoring localized stimulated zone at large depths.

58 GEOSCIENCES↗
DOE OSTI2021

New method for detecting fast neutrino flavor conversions in core-collapse supernova models with two-moment neutrino transport

Fast-pairwise neutrino oscillations potentially affect many aspects of core-collapse supernovae (CCSNe): the explosion mechanism, neutrino signals, and nucleosynthesis in the ejecta. This particular mode of collective neutrino oscillations has a deep connection to the angular structure of neutrinos in momentum space; for instance, the appearance of electron-neutrino lepton number (ELN) angular crossings in momentum space is a good indicator of the occurrence of flavor conversions. However, many multidimensional CCSN simulations are carried out with approximate neutrino transport (such as two-moment methods), which limits access to the angular distributions of neutrinos, i.e., inhibits ELNcrossing searches. In this paper, we develop a new method of searching for ELN crossing in these CCSN simulations. The required data is the zeroth and first angular moments of neutrinos and the matter profile, all of which are available in CCSN models with the two-moment method. One of the novelties of our new method is the use of a ray-tracing neutrino transport to determine ELNs in the direction of the stellar center. It is designed to compensate for shortcomings of the crossing searches with only two angular moments. We assess the capability of the method by carrying out a detailed comparison with results of full Boltzmann neutrino transport in 1D and 2D CCSN models. In this work, we find that the ray-tracing neutrino transport improves the accuracy of crossing searches; indeed, the appearance/disappearance of the crossings is accurately detected even in the region of forward-peaked angular distributions. The new method is computationally cheap and has the benefit of efficient parallelization; hence, it will be useful for ELN-crossing searches in any CCSN models that employ two-moment neutrino transport.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2015

Multiscale and Multiphysics Modeling of Additive Manufacturing of Advanced Materials

The objective of this proposed project is to research and develop a prediction tool for advanced additive manufacturing (AAM) processes for advanced materials and develop experimental methods to provide fundamental properties and establish validation data. Aircraft structures and engines demand materials that are stronger, useable at much higher temperatures, provide less acoustic transmission, and enable more aeroelastic tailoring than those currently used. Significant improvements in properties can only be achieved by processing the materials under nonequilibrium conditions, such as AAM processes. AAM processes encompass a class of processes that use a focused heat source to create a melt pool on a substrate. Examples include Electron Beam Freeform Fabrication and Direct Metal Deposition. These types of additive processes enable fabrication of parts directly from CAD drawings. To achieve the desired material properties and geometries of the final structure, assessing the impact of process parameters and predicting optimized conditions with numerical modeling as an effective prediction tool is necessary. The targets for the processing are multiple and at different spatial scales, and the physical phenomena associated occur in multiphysics and multiscale. In this project, the research work has been developed to model AAM processes in a multiscale and multiphysics approach. A macroscale model was developed to investigate the residual stresses and distortion in AAM processes. A sequentially coupled, thermomechanical, finite element model was developed and validated experimentally. The results showed the temperature distribution, residual stress, and deformation within the formed deposits and substrates. A mesoscale model was developed to include heat transfer, phase change with mushy zone, incompressible free surface flow, solute redistribution, and surface tension. Because of excessive computing time needed, a parallel computing approach was also tested. In addition, after investigating various methods, a Smoothed Particle Hydrodynamics Model (SPH Model) was developed to model wire feeding process. Its computational efficiency and simple architecture makes it more robust and flexible than other models. More research on material properties may be needed to realistically model the AAM processes. A microscale model was developed to investigate heterogeneous nucleation, dendritic grain growth, epitaxial growth of columnar grains, columnar-to-equiaxed transition, grain transport in melt, and other properties. The orientations of the columnar grains were almost perpendicular to the laser motion's direction. Compared to the similar studies in the literature, the multiple grain morphology modeling result is in the same order of magnitude as optical morphologies in the experiment. Experimental work was conducted to validate different models. An infrared camera was incorporated as a process monitoring and validating tool to identify the solidus and mushy zones during deposition. The images were successfully processed to identify these regions. This research project has investigated multiscale and multiphysics of the complex AAM processes thus leading to advanced understanding of these processes. The project has also developed several modeling tools and experimental validation tools that will be very critical in the future of AAM process qualification and certification.

Liou, Frank↗
DOE OSTI2022

Molecular basis of force-pCa relation in MYL2 cardiomyopathy mice: Role of the super-relaxed state of myosin

Here, in this study, we investigated the role of the super-relaxed (SRX) state of myosin in the structure–function relationship of sarcomeres in the hearts of mouse models of cardiomyopathy-bearing mutations in the human ventricular regulatory light chain (RLC, MYL2 gene). Skinned papillary muscles from hypertrophic (HCM–D166V) and dilated (DCM–D94A) cardiomyopathy models were subjected to small-angle X-ray diffraction simultaneously with isometric force measurements to obtain the interfilament lattice spacing and equatorial intensity ratios (I 11 /I 10 ) together with the force-pCa relationship over a full range of [Ca 2+ ] and at a sarcomere length of 2.1 μm. In parallel, we studied the effect of mutations on the ATP-dependent myosin energetic states. Compared with wild-type (WT) and DCM–D94A mice, HCM–D166V significantly increased the Ca 2+ sensitivity of force and left shifted the I 11 /I 10 -pCa relationship, indicating an apparent movement of HCM–D166V cross-bridges closer to actin-containing thin filaments, thereby allowing for their premature Ca 2+ activation. The HCM–D166V model also disrupted the SRX state and promoted an SRX-to-DRX (super-relaxed to disordered relaxed) transition that correlated with an HCM-linked phenotype of hypercontractility. While this dysregulation of SRX ↔ DRX equilibrium was consistent with repositioning of myosin motors closer to the thin filaments and with increased force-pCa dependence for HCM–D166V, the DCM–D94A model favored the energy-conserving SRX state, but the structure/function–pCa data were similar to WT. Our results suggest that the mutation-induced redistribution of myosin energetic states is one of the key mechanisms contributing to the development of complex clinical phenotypes associated with human HCM–D166V and DCM–D94A mutations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
DOE OSTI2024

Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis

X‐ray scattering experiments using free electron lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID‐19 viral proteins). XFEL experiments are a challenge to computing in two ways: (i) due to the high cost of running XFELs, a fast turnaround time from data acquisition to data analysis is essential to make informed decisions on experimental protocols; (ii) data‐collection rates are growing exponentially, requiring new scalable algorithms. Here we report our experiences analyzing data from two experiments at the Linac Coherent Light Source (LCLS) during September 2020. Raw data were analyzed on NERSC's Cori XC40 system, using the Superfacility paradigm: our workflow automatically moves raw data between LCLS and NERSC, where it is analyzed using the software package CCTBX. We achieved real time data analysis with a turnaround time from data acquisition to full molecular reconstruction in as little as 10 min—sufficient time for the experiment's operators to make informed decisions. By hosting the data analysis on Cori, and by automating LCLS‐NERSC interoperability, we achieved a data analysis rate which matches the data acquisition rate. Completing data analysis within 10 min is a first for XFEL experiments and an important milestone if we are to keep up with data‐collection trends.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Power Take-off System for Marine Renewable Devices

The Power Take-off (PTO) System for Marine Renewable Devices (Project) envisioned the design, manufacture and testing of a generator that would ultimately be suitable for fully flooded seawater operation. This would require a generator design and bearing system capable of operating in the presence of seawater without corrosion. The original generator concept design focused on a switched reluctance electromagnetic design for the generator with the understanding that the switched reluctance design would be more robust and tolerant of a seawater medium. A trade study was conducted to prove that hypothesis, but the results of the study indicated that there was no benefit to adopting a switched reluctance design over a more conventional synchronous permanent magnet design. In addition, the novelty of the switched reluctance design added more technical risk to the Project than was warranted. ORPC’s cost of energy analyses pointed to reliability as being the most critical factor for achieving Project systems performance advancement (SPA) metrics. Consequently, the choice of a permanent magnet (PM) machine design over a potentially less reliable switched reluctance design was necessary to achieve the Project results. As a result, ORPC determined that a PM design was a more appropriate design to achieve the Project goals and ORPC selected a highly qualified PM generator firm for the design, manufacture and factory testing of the generator. The factory acceptance test (FAT) of the generator took place on March 20-22, 2017 and all tests were successfully passed. Developing a design for a driveline as part of the PTO system required a full understanding of the loads and operating conditions expected. Detailed analyses for developing turbine loads and subsequent definition of bearing specifications were performed using various analytical methods. Two candidate bearing designs were proposed as part of the Project. After initial design work had been completed, ORPC designed a representative full-scale driveline to validate the detailed design of the advanced driveline components. Full-scale components were manufactured, instrumented and tested, simulating actual system parameters. This full-scale bearing test was conducted at the University of Maine Advanced Structures and Composites Laboratory. The purpose of this test was to characterize the frictional losses associated with bearings and test the suitability and functionality of some commercially available shaft couplings and expansion bushings in cross-flow turbine drivelines. In parallel with component testing and dynamometer testing of the PTO system, ORPC performed design work to demonstrate how the advanced PTO system will be integrated with all ORPC turbine generator units (TGUs). The work would focus primarily on the TidGen® TGU and assess how the advanced PTO would be integrated into TidGen® 001 or other units, then field-deployed and tested in an open water environment under actual operational conditions. In addition to the benefits provided to the MHK industry in general, and ORPC in particular, the Project provided benefits to the general public, including the following: • Increased general awareness of the potential for generation of electricity from ocean energy resources • Demonstrated continuing advancements in the commercialization of MHK technologies, making them more likely to contribute to the electricity generation supply in America in the coming years • Continued awareness of the local economic benefits from the MHK industry through job creation and local spending • Confirmation of a path to improvements in availability, power-to-weight ratio (PWR) and reduction in levelized cost of energy (LCOE). All Project tasks were completed, and the Project objectives were accomplished. All project milestones and deliverables were met. The designs, methodologies, practices, testing, data, analysis and lessons learned from the Project are a step forward in the development of the U.S. MHK industry and provide a sound basis for ultimate commercialization of ORPC’s power systems. Based on the what was learned and demonstrated during the Project, ORPC has determined that the ORPC power systems have the potential of accelerating the commercialization of tidal and ocean current MHK power systems.

16 TIDAL AND WAVE POWER↗
NASA NTRS2004

NASA Multidimensional Stirling Convertor Code Developed

A high-efficiency Stirling Radioisotope Generator (SRG) for use on potential NASA Space Science missions is being developed by the Department of Energy, Lockheed Martin, Stirling Technology Company, and the NASA Glenn Research Center. These missions may include providing spacecraft onboard electric power for deep space missions or power for unmanned Mars rovers. Glenn is also developing advanced technology for Stirling convertors, aimed at substantially improving the specific power and efficiency of the convertor and the overall power system. Performance and mass improvement goals have been established for second- and third-generation Stirling radioisotope power systems. Multiple efforts are underway to achieve these goals, both in house at Glenn and under various grants and contracts. These efforts include the development of a multidimensional Stirling computational fluid dynamics code, high-temperature materials, advanced controllers, an end-to-end system dynamics model, low-vibration techniques, advanced regenerators, and a lightweight convertor. Under a NASA grant, Cleveland State University (CSU) and its subcontractors, the University of Minnesota (UMN) and Gedeon Associates, have developed a twodimensional computer simulation of a CSUmod Stirling convertor. The CFD-ACE commercial software developed by CFD Research Corp. of Huntsville, Alabama, is being used. The CSUmod is a scaled version of the Stirling Technology Demonstrator Convertor (TDC), which was designed and fabricated by the Stirling Technology Company and is being tested by NASA. The schematic illustrates the structure of this model. Modeled are the fluid-flow and heat-transfer phenomena that occur in the expansion space, the heater, the regenerator, the cooler, the compression space, the surrounding walls, and the moving piston and displacer. In addition, the overall heat transfer, the indicated power, and the efficiency can be calculated. The CSUmod model is being converted to a two-dimensional model of the TDC at NASA Glenn. Validation of the multidimensional Stirling code is an important part of the grant effort. UMN has been generating data in an oscillating-flow test facility using two different test sections: a 90 turn and a cooler/regenerator/heater test section. CSU has created computational fluid dynamics models of both these test sections and has been making comparisons with the data, then improving their models to improve the agreement with the test data. CSU has also been using data available in the literature for code validation. UMN is now preparing to begin fabrication of a new 180 turn test section that will be more representative of certain portions of the Stirling engine geometry. Simulations to almost periodic steady state with the two-dimensional CSUmod model indicate that, to reach periodic steady state on a single 2-GHz desktop computer, 75 to 100 complete simulation cycles would be required and between 1 and 2 months of computer time. Therefore, Glenn has purchased the first 8 computers, of a 64-computer cluster, to be run in parallel to accelerate the simulation. On the basis of CFD Research Corp.'s experience with running the parallelized version of CFD-ACE on their clusters, we estimate that the complete 64-computer cluster will reduce simulation computing time by a factor of about 40. Plans are to continue development of these multidimensional Stirling codes and to use them to study the fluid-flow and heat-transfer phenomena that occur inside Stirling convertors. This is expected to lead to improved thermodynamic loss understanding, onedimensional design and performance codes, and engine performance.

Tew, Roy C.↗
NASA NTRSDate not supplied

Development and Airborne Demonstration of the Concurrent Artificially-Intelligent Spectrometry and Adaptive Lidar System: Advancing Lidar Capabilities for the STV Observing System

We report on the design, build and planned airborne demonstration of a spaceflight-prototype Concurrent Artificially-intelligent Spectrometry and Adaptive Lidar System (CASALS). The CASALS lidar is an Adaptive Wavelength Scanning Lidar (AWSL) operating in push broom mode. The demonstration has three major goals: advance the Technical Readiness Level of the AWSL hardware, validate its measurement performance and mature algorithms and methods needed for the Surface Topography and Vegetation (STV) observing system. AWSL acquires parallel tracks of surface heights by rapidly steering a laser beam across a swath. A 1040nm-centered laser is tuned across 30nm and carved into 2-ns pulses, the pulse energy is fiber amplified and the pulses are dispersed cross-track using a non-mechanical wavelength-to-angle grating. For the spaceflight system the beam will be pointable to 1200 10m footprints across a 7km swath. For the airborne demonstration there will be 256 0.7m footprints across a 110m swath. In both cases the footprints overlap across- and along-track for uniform target illumination. For the airborne demonstration a steering mirror will increase the accessible swath width to 4km. At the receiver, solar radiation is filtered with a narrow-slit grating-spectrometer and the footprints are imaged onto a linear-mode, photon-sensitive HgCdTe APD-array. The received pulses are time-division-multiplexed to a few high-speed analog-to-digital converters to record waveforms. Spaceflight and airborne CASALS are designed to nominally detect 20 photons per pulse and, by averaging 27 overlapping footprints, achieve 2cm flat target range precision and high-quality vegetation structure waveforms The AWSL will be flown in the summer of 2024, along with a Headwall VNIR-SWIR hyperspectral sensor imaging a 4km wide swath, at NEON eddy covariance flux towers in the U.S. mid-Atlantic where high resolution hyperspectral and lidar data, acquired annually, are available for validation.

Guangning Yang↗
NASA NTRS2004

Automated Euler and Navier-Stokes Database Generation for a Glide-Back Booster

The past two decades have seen a sustained increase in the use of high fidelity Computational Fluid Dynamics (CFD) in basic research, aircraft design, and the analysis of post-design issues. As the fidelity of a CFD method increases, the number of cases that can be readily and affordably computed greatly diminishes. However, computer speeds now exceed 2 GHz, hundreds of processors are currently available and more affordable, and advances in parallel CFD algorithms scale more readily with large numbers of processors. All of these factors make it feasible to compute thousands of high fidelity cases. However, there still remains the overwhelming task of monitoring the solution process. This paper presents an approach to automate the CFD solution process. A new software tool, AeroDB, is used to compute thousands of Euler and Navier-Stokes solutions for a 2nd generation glide-back booster in one week. The solution process exploits a common job-submission grid environment, the NASA Information Power Grid (IPG), using 13 computers located at 4 different geographical sites. Process automation and web-based access to a MySql database greatly reduces the user workload, removing much of the tedium and tendency for user input errors. The AeroDB framework is shown. The user submits/deletes jobs, monitors AeroDB's progress, and retrieves data and plots via a web portal. Once a job is in the database, a job launcher uses an IPG resource broker to decide which computers are best suited to run the job. Job/code requirements, the number of CPUs free on a remote system, and queue lengths are some of the parameters the broker takes into account. The Globus software provides secure services for user authentication, remote shell execution, and secure file transfers over an open network. AeroDB automatically decides when a job is completed. Currently, the Cart3D unstructured flow solver is used for the Euler equations, and the Overflow structured overset flow solver is used for the Navier-Stokes equations. Other codes can be readily included into the AeroDB framework.

Chaderjian, Neal M.↗
NASA NTRS2017

Long Duration Head Down Tilt Bed Rest and Spaceflight Effects on Neurocognitive Performance: Extent, Longevity and Neural Bases

We have recently completed a long duration head down tilt bed rest (HDBR) study in which we performed structural and functional magnetic resonance brain imaging to identify the relationships between changes in neurocognitive function and neural structural alterations in a spaceflight analog environment. We are also collecting the same measures in crewmembers prior to and following a six month International Space Station mission. We will present data demonstrating that bed rest resulted in functional mobility and balance deterioration with recovery post-HDBR. We observed numerous changes in brain structure, function, and connectivity relative to a control group which were associated with pre to post bed rest changes in sensorimotor function. For example, gray matter volume (GMv) increased in posterior parietal areas and decreased in frontal regions. GMv increases largely overlapped with fluid decreases and vice versa. Larger increases in precentral gyrus (M1)/ postcentral gyrus (S1+2) GMv and fluid decreases were associated with smaller balance decrements. Vestibular activation in the bilateral insular cortex increased with bed rest and subsequently recovered. Larger increases in vestibular activation in multiple brain regions were associated with greater decrements in balance and mobility. We found connectivity increases between left M1 with right S1+2 and the superior parietal lobule, and right vestibular cortex with the cerebellum. Decreases were observed between right Lobule VIII with right S1+2 and the supramarginal gyrus, right posterior parietal cortex (PPC) with occipital regions, and the right superior posterior fissure with right Crus I and II. Connectivity strength between left M1 and right S1+2/superior parietal lobule increased the most in individuals that exhibited the least balance impairments. In sum, we observed HDBR-related changes in measures of brain structure, function, and network connectivity, which correlated with indices of sensorimotor function. Recovery was observed post HDBR but remained incomplete at 12 days post-HDBR. Preliminary findings from our parallel ongoing flight study will be compared and contrasted with bed rest results during this presentation.

Seidler, R. D.↗