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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Search for active and inactive ion insertion sites in organic crystalline materials

The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of these atomic (and ionic) sites in an organic crystal is challenging, especially when the element has low X-ray scattering power, such as lithium (Li) and hydrogen, which are difficult to detect by powder X-ray diffraction. First-principles calculations, exemplified by density functional theory (DFT), are very practical for confirming the relative stability of ion positions in materials. However, the lack of effective strategies to identify ion sites in these organic crystalline frameworks renders this task extremely challenging. This work presents two algorithms: the (i) efficient location of ion insertion sites from extrema in electrostatic local potential and charge density (ELIISE), and the (ii) ElectRostatic InsertioN (ERIN), which leverage charge density and electrostatic potential fields accessed from first-principles calculations, combined with the Simultaneous Ion Insertion and Evaluation (SIIE) workflow. SIIE inserts all ions simultaneously—to determine ion positions in organic crystals. We demonstrate that these methods accurately reproduce known ion positions in 16 organic materials and identify previously overlooked low-energy sites in tetralithium 2,6-naphthalenedicarboxylate (Li4NDC), an organic electrode material, highlighting the importance of inserting all ions simultaneously, as in the SIIE workflow. These algorithms are also integrated with off-the-shelf machine learning potentials, yielding promising results comparable to first-principles findings.

Gopidi, Harshan Reddy [Argonne National Laboratory↗
DOE OSTI2025

Leveraging differentiable programming in the inverse problem of neutron stars

Neutron stars (NSs) probe the high-density regime of the nuclear equation of state (EOS). However, inferring the EOS from observations of NSs is a computationally challenging task. Here, in this work, we efficiently solve this inverse problem by leveraging differential programming in two ways. First, we enable full Bayesian inference in under one hour of wall time on a GPU by using gradient-based samplers, without requiring pretrained machine learning emulators. Moreover, we demonstrate efficient scaling to high-dimensional parameter spaces. Second, we introduce a novel gradient-based optimization scheme that recovers the EOS of a given NS mass-radius curve. We demonstrate how our framework can reveal consistencies or tensions between nuclear physics and astrophysics. First, we show how the breakdown density of a metamodel description of the EOS can be determined from NS observations. Second, we demonstrate how degeneracies in EOS modeling using nuclear empirical parameters can influence the inverse problem during gradient-based optimization. Looking ahead, our approach opens up new theoretical studies of the relation between NS properties and the EOS, while effectively tackling the data analysis challenges brought by future detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Uncertainty Visualization of Critical Points of 2D Scalar Fields for Parametric and Nonparametric Probabilistic Models

This paper presents a novel end-to-end framework for closed-form computation and visualization of critical point uncertainty in 2D uncertain scalar fields. Critical points are fundamental topological descriptors used in the visualization and analysis of scalar fields. The uncertainty inherent in data (e.g., observational and experimental data, approximations in simulations, and compression), however, creates uncertainty regarding critical point positions. Uncertainty in critical point positions, therefore, cannot be ignored, given their impact on downstream data analysis tasks. Here, in this work, we study uncertainty in critical points as a function of uncertainty in data modeled with probability distributions. Although Monte Carlo (MC) sampling techniques have been used in prior studies to quantify critical point uncertainty, they are often expensive and are infrequently used in production-quality visualization software. We, therefore, propose a new end-to-end framework to address these challenges that comprises a threefold contribution. First, we derive the critical point uncertainty in closed form, which is more accurate and efficient than the conventional MC sampling methods. Specifically, we provide the closed-form and semianalytical (a mix of closed-form and MC methods) solutions for parametric (e.g., uniform, Epanechnikov) and nonparametric models (e.g., histograms) with finite support. Second, we accelerate critical point probability computations using a parallel implementation with the VTK-m library, which is platform portable. Finally, we demonstrate the integration of our implementation with the ParaView software system to demonstrate near-real-time results for real datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Process Systems Engineering-Informed Design and Scale-Up of Multi-stage Diafiltration Cascades for Lithium and Cobalt Recovery from Spent Lithium-Ion Batteries

These slides present work jointly completed by Tasks in PrOMMiS. The first half of the presentation motivates the importance of critical materials for national security and how the recovery of critical minerals via membrane separations can be more cost effective than currently used technology. The second half of the presentation presents cost-optimal results for the custom cost model for diafiltration using the superstructure flowsheet developed by CMU. These results highlight how PSE can inform process targets (i.e., product purity targets) and suitable design strategies for scaled-up membrane cascades.

critical materials↗
NASA NTRS1977

Detection by pilots of system failures during instrument landings

The effects of gust disturbances and the pilot's participation mode in the control task on his work-load level and failure detection performance during a simulated low visibility landing approach are examined. We found that the participation mode had a strong effect on the pilot's work load, the induced work load being lowest when the pilot acted as a monitoring element during a coupled approach and highest when the pilot was an active element in the control loop. The effects of differential work load and participation mode on failure detection were separated. The participation mode was shown to have a dominant effect on the failure detection performance, with a failure in a monitored (coupled) axis being detected significantly faster than a comparable failure in a manually controlled axis.

Ephrath, A. R.↗
NASA NTRS1978

Simulation of distributed microprocessor-based flight control systems

The aim of the present paper is to demonstrate, within the framework of a digital flight control system, the method of simulating the information exchange between a microcomputer and a supervisory computer, and between microcomputers working on separate control tasks. A gradient technique is described that considers the trade-off between the objectives of the control system and the information exchange requirements.

Lee, P. S.↗
NASA NTRS1980

Design, fabrication, test, qualification and price analysis for third generation design solar cell modules

An updated program plan is presented showing the task descriptions depicting the work, progress, achievements, and the cause of any deviations from the original plan (SC-1), and how this impacted on the original schedule of the program. In addition there is an update documenting all design alterations made during the pre-production phase and a complete up to date set of engineering and manufacturing documentation (CM-1). The purpose of the work in the original plan was to explore, design, develop, test, and deliver 1000 watts of prototype flat plate, photovoltaic modules appropriate for use in applications in the 20 to 500 kilowatt range and which show potential for meeting the 1986 cost goals.

Source record↗
NASA NTRS1984

Development of a global model for atmospheric backscatter at CO2 wavelengths

Work on the following tasks is reported briefly: (1) to investigate the effect of aerosol microphysical processes, occurring in an aerosol plume which undergoes transport in the atmosphere, on its beta sub CO2 value and (2) to examine experimentally measured size distributions for the free troposphere, fit bimodal log-normal models with different retractive indices for the two modes, and calculate beta sub CO2.

Source record↗
NASA NTRS1986

Application of LANDSAT TM images to assess circulation and dispersion in coastal lagoons

The main objectives are formulated around a four pronged work approach, consisting of tasks related to: image processing and analysis of LANDSAT thematic mapping; numerical modeling of circulation and dispersion; hydrographic and spectral radiation field sampling/ground truth data collection; and special efforts to focus the investigation on turbid coastal/estuarine fronts.

Kjerfve, B.↗
NASA NTRS1986

Conceptual design for a food production, water and waste processing, and gas regeneration module

During the first six month period, the RECON (Regenerative Concepts Group) team collected reference material, made visits to consult with other researchers, and invited distinguished visitors to speak on the status of closed life support activities. A decision was made to develop the data base and modeling such that artificial intelligence (AI) methods could be used to manipulate data and examine concept alternatives. Six discrete tasks and a project schedule were outlined for the first year. The first two tasks have been essentially completed and have resulted in a sample set of assumptions for general use in defining candidate systems and for the specification of closed system characteristics. To model a closed environment, decisions were necessary to establish the amounts of food, air, water and waste products. Although recognized that data would eventually be normalized on the basis of a single human, the amount of data in existence for four person crews led to the decision to use this as a baseline. Information on existing concepts was collected from NASA sources, from industry, and libraries. Concept modeling was begun, hardware and software obtained, technical tasks identified and experimental work initiated.

Nicks, O. W.↗
NASA NTRS1988

Easy-To-Use Connector-Assembly Tool

Tool compensates for user's loss of dexterity under awkward conditions. Has jaws that swivel over 180 degree so angle adjusts with respect to handles. Oriented and held in position most comfortable and effective for user in given situation. Jaws lined with rubber pads so they conform to irregularly shaped parts and grips firmly but gently. Once tool engages part, it locks on it so user can release handles without losing part. Ratchet mechanism in tool allows user to work handles back and forth in confined space to connect or disconnect part. Quickly positioned, locked, and released. Gives user feel of its grip on part. Frees grasping muscles from work during part of task, giving user greater freedom to move hand. Operates with only one hand, leaving user's other hand free to manipulate wiring or other parts. Also adapts to handling and positioning extremely-hot or extremely-cold fluid lines, contaminated objects, abrasive or sharp objects, fragile items, and soft objects.

Redmon, John W., Jr.↗
NASA NTRS1988

Development of an emulation-simulation thermal control model for space station application

The goal of this program is to develop an improved capability for comparing various techniques for thermal management in the space station. The work involves three major tasks: Develop a Technology Options Data Base (Task 1); Complete Development of a Space Station Thermal Control Technology Assessment Program (Task 2); and Develop and Evaluate Emulation Models (Task 3).

Hartley, James G.↗
NASA NTRS1988

Sensitivity of control-augmented structure obtained by a system decomposition method

The verification of a method for computing sensitivity derivatives of a coupled system is presented. The method deals with a system whose analysis can be partitioned into subsets that correspond to disciplines and/or physical subsystems that exchange input-output data with each other. The method uses the partial sensitivity derivatives of the output with respect to input obtained for each subset separately to assemble a set of linear, simultaneous, algebraic equations that are solved for the derivatives of the coupled system response. This sensitivity analysis is verified using an example of a cantilever beam augmented with an active control system to limit the beam's dynamic displacements under an excitation force. The verification shows good agreement of the method with reference data obtained by a finite difference technique involving entire system analysis. The usefulness of a system sensitivity method in optimization applications by employing a piecewise-linear approach to the same numerical example is demonstrated. The method's principal merits are its intrinsically superior accuracy in comparison with the finite difference technique, and its compatibility with the traditional division of work in complex engineering tasks among specialty groups.

Sobieszczanskisobieski, Jaroslaw↗
NASA NTRS1988

Three legged walking mobile platform: Kinematic and dynamic analysis and simulation

The three legged walker is proposed as a mobile work platform for numerous tasks associated with lunar base site preparation and construction. It is seen as one of several forms of surface transportation, each of which will be best suited for its respective tasks. Utilizing the principle of dynamic stability and taking advantage of the Moon's gravity, it appears to be capable of walking in any radial direction and rotating about a point. Typical curved path walking could involve some combination of the radial and rotational movements. Comprised mainly of a body, six actuators, and six moving parts, it is mechanically quite simple. Each leg connects to the body at a hip joint and has a femur, a knee joint, and a tibia that terminates at a foot. Also capable of enabling or enhancing the dexterity of a series of implements, the walker concept provides a mechanically simple and weight efficient means of drilling, digging, mining, and transporting cargo, and performing other like tasks. A proof of principle machine demonstrated the feasibility of the walking concept.

Mcmurray, Gary V.↗