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Results for “Level Set Method”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Automatic 3D image registration for nano-resolution chemical mapping using synchrotron spectro-tomography

Nano-resolution synchrotron X-ray spectro-tomography has been demonstrated as a powerful tool for probing the three-dimensional (3D) structural and chemical heterogeneity of a sample. By reconstructing a number of tomographic data sets recorded at different X-ray energy levels, the energy-dependent intensity variation in every given voxel fingerprints the corresponding local chemistry. The resolution and accuracy of this method, however, could be jeopardized by non-ideal experimental conditions, e.g. instability in the hardware system and/or in the sample itself. Herein is presented one such case, in which unanticipated sample deformation severely degrades the data quality. Here, to address this issue, an automatic 3D image registration method is implemented to evaluate and correct this effect. The method allows the redox heterogeneity in partially delithiated Li x Ta 0.3 Mn 0.4 O 2 battery cathode particles to be revealed with significantly improved fidelity.

3D image registration↗
DOE OSTI2024

GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2024

GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
NASA NTRS1989

Ordering of the O-O stretching vibrational frequencies in ozone

The ordering of nu1 and nu3 for O3 is incorrectly predicted by most theoretical methods, including some very high level methods. The first systematic electron correlation method based on one-reference configuration to solve this problem is the coupled cluster single and double excitation method. However, a relatively large basis set, triple zeta plus double polarization is required. Comparison with other theoretical methods is made.

Scuseria, Gustavo E.↗
NASA NTRS2007

Anisotropic Solution Adaptive Unstructured Grid Generation Using AFLR

An existing volume grid generation procedure, AFLR3, was successfully modified to generate anisotropic tetrahedral elements using a directional metric transformation defined at source nodes. The procedure can be coupled with a solver and an error estimator as part of an overall anisotropic solution adaptation methodology. It is suitable for use with an error estimator based on an adjoint, optimization, sensitivity derivative, or related approach. This offers many advantages, including more efficient point placement along with robust and efficient error estimation. It also serves as a framework for true grid optimization wherein error estimation and computational resources can be used as cost functions to determine the optimal point distribution. Within AFLR3 the metric transformation is implemented using a set of transformation vectors and associated aspect ratios. The modified overall procedure is presented along with details of the anisotropic transformation implementation. Multiple two-and three-dimensional examples are also presented that demonstrate the capability of the modified AFLR procedure to generate anisotropic elements using a set of source nodes with anisotropic transformation metrics. The example cases presented use moderate levels of anisotropy and result in usable element quality. Future testing with various flow solvers and methods for obtaining transformation metric information is needed to determine practical limits and evaluate the efficacy of the overall approach.

Marcum, David L.↗
NASA NTRS2010

Evaluation of a Guideline by Formal Modelling of Cruise Control System in Event-B

Recently a set of guidelines, or cookbook, has been developed for modelling and refinement of control problems in Event-B. The Event-B formal method is used for system-level modelling by defining states of a system and events which act on these states. It also supports refinement of models. This cookbook is intended to systematize the process of modelling and refining a control problem system by distinguishing environment, controller and command phenomena. Our main objective in this paper is to investigate and evaluate the usefulness and effectiveness of this cookbook by following it throughout the formal modelling of cruise control system found in cars. The outcomes are identifying the benefits of the cookbook and also giving guidance to its future users.

Yeganefard, Sanaz↗
NASA NTRS2017

Characterizing Response Versus Scan-Angle for MODIS Reflective Solar Bands Using Deep Convective Clouds

MODIS consists of a cross-track, two-sided scan mirror, whose reflectance is not uniform but is a function of angle of incidence (AOI). This feature, known as response versusscan-angle (RVS), was characterized for all reflective solar bands of both MODIS instruments prior to launch. The RVS characteristic has changed on orbit, which must be tracked precisely over time to ensure the quality of MODIS products. The MODIS characterization support team utilizes the onboard calibrators and the earth view responses from multiple pseudo invariant desert sites to track the RVS changes at different AOIs. The drawback of using deserts is the assumption that these sites are radiometrically stable during the monitoring period. In addition, the 16-day orbit repeat cycle of MODIS allows for only a limited set of AOIs over a given desert. We propose a novel and robust approach of characterizing the MODIS RVS using tropical deep convective clouds (DCC). The method tracks the monthly DCC response at specified sets of AOIs to compute the temporal RVS changes. Initial results have shown that the Aqua-MODIS collection 6 band 1 level 1B radiances show considerable residual RVS dependencies, with long-term drifts up to 2.3 at certain AOIs.

Clouds↗
NASA NTRS2016

Modeling Systems-Of-Systems Interfaces with SysML

Space data systems are inherently complex. They are systems-of-systems, typically composed of spacecraft and mission operations systems (MOS) belonging to one (or more) organizations, and multi-mission communication assets belonging to other organizations. In many cases, the spacecraft contain sub-systems and instruments provided by different organizations, and MOS systems that may be developed and operated by other organizations. The point of greatest leverage in system architecting is at the interfaces. We have developed a set of methods for using SysML to model systems-of-systems and their interfaces. This paper describes how to apply this method to space data systems at a variety of levels of detail, from abstract systems and subsystems down to hardware and software components, including the details of their interfaces and protocol designs.

Shames, Peter M.↗
NASA NTRSDate not supplied

Summary of Technical Interchange Meetings (TIMs) Designed to Enable Earth Independent Medical Operations (EIMO)

The Exploration Medical Capability Element (ExMC) in NASA’s Human Research Program hosted a series of TIMs in 2023-2024 designed to stimulate discussion around specific topics with the goal of enabling EIMO. In context of the thematic constituent elements of EIMO, namely pre-mission planning, acute/emergent/prolonged medical decision making, supply/resource management and task load management, subject matter experts from industry, academia and government (NASA and other Agencies) provided valuable and actionable guidance and recommendations. Earth-based medical experts will remain indispensable for pre-mission planning, however, management of acute/emergent medical contingencies will require a gradual transition of medical care and decision making from terrestrial to space-based assets to enable support of astronaut health and performance and reduce overall mission risk. Key to achieving these enhancements is providing an integrated data system platform capable of utilizing multiple data streams in concert with a variety of on-board databases and passive monitoring of video and wearable sensors to enable a multi-modal, agentic AI-based clinical decision support system (CDSS) to support crew medical officer (CMO) medical decision-making. The EIMO series of TIMs (I-V) have proven to be instructive and portend a significant paradigm shift will be necessary to maintain crew health and performance on exploration class missions. Importantly, since the expected paradigm shift will be significantly different from the methods of operation that have been employed for the majority of missions from the inception of human spaceflight to date, any proposed methods must be deployed in the setting of ongoing operations early and be “tested, reviewed and practiced” while reliable back-up is available to facilitate an Enterprise-wide level of comfort and acceptance. Serious constraints on data transmission coupled with a large and expanding universe of on-board medical informatics data streams will necessitate implementation of a CDSS to supplant the current reliance on support provided by ground-based SMEs. Establishment of trust in the system by CMO/crew and the ground-based medical support team will be essential. Co-development of a CDSS with industry partners will assure that state of the art tools can be employed, and industry efficiencies can be leveraged. Training regimens, materials and tools must evolve to be responsive (just-in-time training) and facilitate autonomous execution of procedures. Proficiency metrics should be established and be based on validated competencies or milestones as opposed to a prescribed number of training hours. Training should be prioritized for broad, translatable skills that have universal application across a variety of medical conditions. Repetition was deemed to be the key to achieving proficiency and emphasis should lie in procedural training which is known to extinguish more rapidly than diagnostic skills. Advanced tools, e.g., extended reality, can provide more realistic and effective training. Use of advanced probabilistic risk assessment tools will be essential to optimize the medical system capability while carefully balancing risk relative to mass/power/volume limitations. Importance of factoring use-life of medical supplies and maintaining awareness of redundancy and opportunity to re-purpose under off nominal situations was emphasized. Consideration of adopting optimized performance standards vs. “good-enough” performance thresholds is warranted. The use of legacy systems as opposed to creating new systems may be preferable. Managing task load and associated cognitive load will be essential to maintain operational safety and behavioral health. ExMC aspires to create a shared EIMO paradigm and strategic vision for advancing medical system design through novel technologies, training, protocols, and support capabilities, built upon the spirit of successful strategies and innovations over the past six decades of space medicine operations.

Jay Lemery↗
DOE OSTI2022

TDCOSMO VIII. A key test of systematics in the hierarchical method of time-delay cosmography

The largest source of systematic errors in the time-delay cosmography method likely arises from the lens model mass distribution, where an inaccurate choice of model could in principle bias the value of $H$ 0 . A Bayesian hierarchical framework has been proposed which combines lens systems with kinematic data, constraining the mass profile shape at a population level. The framework has been previously validated using a small sample of lensing galaxies drawn from hydro-simulations. The goal of this work is to expand the validation to a more general set of lenses consistent with observed systems, as well as confirm the capacity of the method to combine two lens populations: one which has time delay information and one which lacks time delays and has systematically different image radii. For this purpose, we generated samples of analytic lens mass distributions made of baryons+dark matter and fit the subsequent mock images with standard power-law models. Corresponding kinematics data were also emulated. The hierarchical framework applied to an ensemble of time-delay lenses allowed us to correct the $H$ 0 bias associated with model choice to find $H$ 0 within 1.5σ of the fiducial value. We then combined this set with a sample of corresponding lens systems which have no time delays and have a source at lower $z$, resulting in a systematically smaller image radius relative to their effective radius. The hierarchical framework has successfully accounted for this effect, recovering a value of $H$ 0 which is both more precise (σ ~ 2%) and more accurate (0.7% median offset) than the time-delay set alone. This result confirms that non-time-delay lenses can nonetheless contribute valuable constraining power to the determination of $H$ 0 via their kinematic constraints, assuming they come from the same global population as the time-delay set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Performance Results for Sensor Assignment Problem as Solved on a Multi-Node Cluster

An earlier report described a procedure for optimal sensor set selection and its implementation on a computational cluster. This new and innovative capability was developed to facilitate a reduction in operations staffing levels to improve plant economics. By automating surveillance and maintenance tasks through early detection of degrading sensors and equipment, staff can be more efficiently deployed. The method uses automated reasoning and domain knowledge in the form of the conservation equations to infer from plant measurements the state of equipment health. Inclusion of domain knowledge addresses the problem that exists with pure data-driven methods that there are no rigorous guidelines for determining what constitutes an adequate sensor set. Formalizing the procedure for sensor set selection as we have done results in a more reliable and explainable diagnosis of plant equipment health. Importantly, from the standpoint of the plant owner, personnel are provided with an early and explicit diagnosis of an equipment problem. That in principle automates the process and eliminates having to send personnel into the plant to find the cause as typically occurs when a data-driven method detects an anomaly. In this report we describe first results obtained using a computational cluster to solve the sensor set selection problem as framed above. The case described addresses the problem of equipment health monitoring in the high-pressure (HP) feedwater system of a pressurized light water reactor as seen through the eyes of our collaborating utility partner. Maintenance of this system can amount to millions of dollars per year if equipment health issues go undiagnosed and lead to loss of function. On examining the potential that is inherent in the installed sensor set for diagnosing equipment health degradation, it was found that greater fault resolution capability can be achieved using a sensor set that is 20 percent fewer in number. The take-away is that compared to the installed sensor set there exists a more strategic assignment of sensors that will furnish better health monitoring capability and with fewer sensors. Where the problem defies solution by manual inspection, as is the case here, one can be found by an algorithm. The solution was obtained in four hours using 30 computational cores. The HP feedwater problem as posed above illustrates the added value of approaching the sensor selection problem as one amenable to algorithmic solution. This problem is of interest to advanced reactor designers and to utilities that are setting up remote monitoring and diagnostic centers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need

The promise of machine learning interatomic potentials (MLIPs) has led to an abundance of public quantum mechanical (QM) training datasets. The quality of an MLIP is directly limited by the accuracy of the energies and atomic forces in the training dataset. Unfortunately, most of these datasets are computed with relatively low-accuracy QM methods, e.g. density functional theory with a moderate basis set. Due to the increased computational cost of more accurate QM methods, e.g. coupled-cluster theory with a complete basis set (CBS) extrapolation, most high-accuracy datasets are much smaller and often do not contain atomic forces. The lack of high-accuracy atomic forces is quite troubling, as training with force data greatly improves the stability and quality of the MLIP compared to training to energy alone. Because most datasets are computed with a unique level of theory, traditional single-fidelity (SF) learning is not capable of leveraging the vast amounts of published QM data. In this study, we apply multi-fidelity learning (MFL) to train an MLIP to multiple QM datasets of different levels of accuracy, i.e. levels of fidelity. Specifically, we perform three test cases to demonstrate that MFL with both low-level forces and high-level energies yields an extremely accurate MLIP—far more accurate than a SF MLIP trained solely to high-level energies and almost as accurate as a SF MLIP trained directly to high-level energies and forces. Therefore, MFL greatly alleviates the need for generating large and expensive datasets containing high-accuracy atomic forces and allows for more effective training to existing high-accuracy energy-only datasets. Indeed, low-accuracy atomic forces and high-accuracy energies are all that are needed to achieve a high-accuracy MLIP with MFL.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Bond Dissociation Energies of the Actinide Halides AnX, An = Ac–Lr and X = F–I, Utilizing Relativistic Composite Coupled Cluster Approaches

Bond dissociation energies (BDEs) have been calculated for the set of actinide halides AnX with An=Ac, Pa, and Np-Lr and X=F-I. Two composite thermochemistry methods based on the Feller-Peterson-Dixon (FPD) approach have been utilized, one involving spinor-based relativistic CCSD(T) calculations where spin-orbit (SO) was included at the orbital level and another using scalar relativistic CCSD(T) with a posteriori SO contributions based on 2-component multireference configuration interaction calculations. The method that was chosen for a given actinide halide was based on which representation yielded the best single determinant reference determinant for the coupled cluster calculation. The spinor-based method was chosen for all cases except for AmX, CmX, and BkX. Both composite approaches included contributions accounting for basis set truncation, outer-core correlation, the Gaunt interaction, and QED. The scalar FPD results, as well as the spinor-based calculations for AcF, also included higher order electron correlation up through CCSDT(Q). In addition to BDEs, CCSD(T) equilibrium bond lengths, harmonic frequencies, and vibrational anharmonicity constants are reported for all species. Last, the FPD BDEs for the fluorides were used to confirm the trend across the actinide series previously predicted by Gibson using bonding models based atomic promotion energies that provide a single 6d electron for bonding. In particular the local minimum in the BDEs at AmF is confirmed in the present calculations. Furthermore, the BDEs for LrX are predicted to be slightly larger than those of AcX, making them the largest in the actinide halide series.

Actinides↗
DOE OSTI2024

Random coordinate descent: A simple alternative for optimizing parameterized quantum circuits

Variational quantum algorithms rely on the optimization of parameterized quantum circuits in noisy settings. The commonly used back-propagation procedure in classical machine learning is not directly applicable in this setting due to the collapse of quantum states after measurements. Thus, gradient estimations constitute a significant overhead in a gradient-based optimization of such quantum circuits. This paper introduces a random coordinate descent algorithm as a practical and easy-to-implement alternative to the full gradient descent algorithm. This algorithm only requires one partial derivative at each iteration. Motivated by the behavior of measurement noise in the practical optimization of parameterized quantum circuits, this paper presents an optimization problem setting that is amenable to analysis. Under this setting, the random coordinate descent algorithm exhibits the same level of stochastic stability as the full gradient approach, making it as resilient to noise. The complexity of the random coordinate descent method is generally no worse than that of the gradient descent and can be much better for various quantum optimization problems with anisotropic Lipschitz constants. Theoretical analysis and extensive numerical experiments validate our findings. Published by the American Physical Society 2024

Ding, Zhiyan (ORCID:000000018863403X)↗
DOE OSTI2022

An Assessment of Hydropower Potential at National Conduits

In support of the mission of the US Department of Energy Water Power Technologies Office to promote domestic next-generation hydropower growth, this study provides a first-of-its-kind assessment of the hydropower development potential on existing water conduits nationwide. This study evaluates the potential for conduit hydropower development in the municipal, agricultural, and industrial sectors across the United States. The research team developed systematic methods to evaluate conduit hydropower capacity potential (MW) and energy generation potential (GWh/year) at four categories of conduits across the United States. They include the following: (1) Water supply pipelines for municipal and industrial uses, (2) Wastewater discharge conduits from municipal and industrial systems, (3) Agricultural water conduits including irrigation canals and ditches in the 17 western states that rely heavily on irrigation, and (4) Thermoelectric power plant cooling water discharge conduits. For each type of conduit, the team developed and implemented a method to estimate hydraulic head and annual water flows—and the hydropower potential—based on analyses of satellite imagery, topography, and existing data sets on water systems and power plants. These methods support a consistent, replicable estimate of conduit hydropower potential across 3 sectors and all 50 states, aggregated at the county and state levels. The assessment was conducted at the reconnaissance level, considering resources that could be available for development at the state and national levels using present-day assumptions about conduit hydropower technology.

13 HYDRO ENERGY↗
NASA NTRS1982

Atmospheric observations for STS-3 landing

Synoptic weather conditions existing over the western United States for the time of Shuttle descent are presented. The techniques and methods used to furnish synoptic atmospheric data at the surface and aloft for flight verification of the STS 3 orbiter during its descent are specified. Examples of the upper level data set are given.

Turner, R. E.↗
NASA NTRS1991

Three-dimensional blade vortex interactions

A three-dimensional time dependent Navier-Stokes analysis was applied to the rotor blade vortex interaction problem. The numerical procedure is an iterative implicit procedure using three point central differences to represent spatial derivatives. A series of calculations were made to determine the time steps, pseudo-time steps, iterations, artificial dissipation level, etc. required to maintain a nondissipative vortex. Results show the chosen method to have excellent non-dissipative properties provided the correct parameters are chosen. This study was used to set parameters for both two- and three-dimensional blade vortex interaction studies. The case considered was the interaction between a vortex and a NACA0012 airfoil. The results showed the detailed physics during the interaction including the pressure pulse propagating from the blade. The simulated flow physics was qualitatively similar to that experimentally observed. The BVI phenomena is the result of the buildup and violent collapse of the shock waves and local supersonic pockets on the blade surfaces. The resulting pressure pulse build-up appears to be centered at the blade leading edge.

Davoudzadeh, Farhad↗