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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

Good, Brian↗
DOE OSTI2022

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

The Mechanisms for the Onset and Explosive Eruption of Coronal Mass Ejections and Eruptive Flares

We have investigated the onset and acceleration of coronal mass ejections (CMEs) and eruptive flares. To isolate the eruption physics, our study uses the breakout model, which is insensitive to the energy buildup process leading to the eruption. We performed 2.5D simulations with adaptive mesh refinement that achieved the highest overall spatial resolution to date in a CME/eruptive flare simulation. The ultra-high resolution allows us to separate clearly the timing of the various phases of the eruption. Using new computational tools, we have determined the number and evolution of all X- and O-type nulls in the system, thereby tracking both the progress and the products of reconnection throughout the computational domain. Our results show definitively that CME onset is due to the start of fast reconnection at the breakout current sheet. Once this reconnection begins, eruption is inevitable; if this is the only reconnection in the system, however, the eruption will be slow. The explosive CME acceleration is triggered by fast reconnection at the flare current sheet. Our results indicate that the explosive eruption is caused by a resistive instability, not an ideal process. Moreover, both breakout and flare reconnections begin first as a form of weak tearing characterized by a slowly evolving plasmoids, but eventually transition to a fast form with well-defined Alfvenic reconnection jets and rapid flux transfer. This transition to fast reconnection is required for both CME onset and explosive acceleration. We discuss the key implications of our results for CME/flare observations and for theories of magnetic reconnection.

Karpen, Judith T.↗
NASA NTRSDate not supplied

Thermal Protection Materials and Systems at NASA Ames Research Center

Thermal Protection Systems (TPS) are critical for enabling NASA missions involving high-speed atmospheric flight where the entries usually include descending into the atmosphere followed by a trajectory that aims to burn off energy and result in a controlled landing. NASA Ames focuses on qualifying and certifying TPS for current missions, sustaining TPS for future missions, and developing new TPS for upcoming missions where a heritage solution is not viable. More recently there is also a focus on advancing and transferring technologies that can benefit both commercial and government space needs. Developing mature thermal protection systems is a lengthy process involving advanced tools, extensive research, and testing. Design and analysis tools are used to predict aerothermal environments, aid the design of test and flight hardware, and support the testing for the thermal/mechanical response of thermal protection systems. More recently, advances in computational methods help reduce the time and cost of technological advances, aid in optimized material architecture design, and improve material properties and performance. While high-enthalpy testing that simulates the conditions of space flight remains essential for the evaluation and development of TPS materials, computational tools are already showing promise in reducing the need for widespread testing and can help fast-track the design cycle. With the exploration of new destinations EDL instrumentation remains an important element of the heatshield and NASA Ames and partners have developed and delivered instrumentation flight hardware in support of recent Mars missions (MSL and M2020) as well as Artemis Orion. Sensors installed on the heatshield and backshell of spacecraft provide coveted information about the aerodynamic and aerothermal environment during entry. Over the years NASA Ames has brought several reusable and ablative TPS materials to a level of readiness to hand off to missions and the branch continues to serve as a TPS steward for the agency. This presentation will cover current developments in the above areas that have enabled recent missions, and look to future TPS needs for missions such as Ice Giants.

thermal protection materials↗
NASA NTRSDate not supplied

Thermal Protection Materials and Systems at NASA Ames Research Center

Thermal Protection Systems (TPS) are critical for enabling NASA missions involving high-speed atmospheric flight where the entries usually include descending into the atmosphere followed by a trajectory that aims to burn off energy and result in a controlled landing. NASA Ames focuses on qualifying and certifying TPS for current missions, sustaining TPS for future missions, and developing new TPS for upcoming missions where a heritage solution is not viable. More recently there is also a focus on advancing and transferring technologies that can benefit both commercial and government space needs.Developing mature thermal protection systems is a lengthy process involving advanced tools, extensive research, and testing. Design and analysis tools are used to predict aerothermal environments, aid the design of test and flight hardware, and support the testing for the thermal/mechanical response of thermal protection systems. More recently, advances in computational methods help reduce the time and cost of technological advances, aid in optimized material architecture design, and improve material properties and performance. While high-enthalpy testing that simulates the conditions of space flight remains essential for the evaluation and development of TPS materials, computational tools are already showing promise in reducing the need for widespread testing and can help fast-trackthe design cycle.With the exploration of new destinations EDL instrumentation remains an important element of the heatshield and NASA Ames and partners have developed and delivered instrumentation flight hardware in support of recent Mars missions,including Mars Science Lab (MSL) and Mars 2020 (M2020),as well as Artemis Orion. Sensors installed on the heatshield and backshell of spacecraft provide coveted information about the aerodynamic and aerothermal environment during entry.Overthe years NASA Ames has brought several reusable and ablative TPS materials to a level of readiness to hand off to missions and the Thermal Protection Materials branch continues to serve as a TPS steward for the agency.

Thermal protection materials↗
NASA NTRS1992

Program ELM: A tool for rapid thermal-hydraulic analysis of solid-core nuclear rocket fuel elements

This report reviews the state of the art of thermal-hydraulic analysis codes and presents a new code, Program ELM, for analysis of fuel elements. ELM is a concise computational tool for modeling the steady-state thermal-hydraulics of propellant flow through fuel element coolant channels in a nuclear thermal rocket reactor with axial coolant passages. The program was developed as a tool to swiftly evaluate various heat transfer coefficient and friction factor correlations generated for turbulent pipe flow with heat addition which have been used in previous programs. Thus, a consistent comparison of these correlations was performed, as well as a comparison with data from the NRX reactor experiments from the Nuclear Engine for Rocket Vehicle Applications (NERVA) project. This report describes the ELM Program algorithm, input/output, and validation efforts and provides a listing of the code.

Walton, James T.↗
NASA NTRS1996

Automated clustering-based workload characterization

The demands placed on the mass storage systems at various federal agencies and national laboratories are continuously increasing in intensity. This forces system managers to constantly monitor the system, evaluate the demand placed on it, and tune it appropriately using either heuristics based on experience or analytic models. Performance models require an accurate workload characterization. This can be a laborious and time consuming process. It became evident from our experience that a tool is necessary to automate the workload characterization process. This paper presents the design and discusses the implementation of a tool for workload characterization of mass storage systems. The main features of the tool discussed here are: (1)Automatic support for peak-period determination. Histograms of system activity are generated and presented to the user for peak-period determination; (2) Automatic clustering analysis. The data collected from the mass storage system logs is clustered using clustering algorithms and tightness measures to limit the number of generated clusters; (3) Reporting of varied file statistics. The tool computes several statistics on file sizes such as average, standard deviation, minimum, maximum, frequency, as well as average transfer time. These statistics are given on a per cluster basis; (4) Portability. The tool can easily be used to characterize the workload in mass storage systems of different vendors. The user needs to specify through a simple log description language how the a specific log should be interpreted. The rest of this paper is organized as follows. Section two presents basic concepts in workload characterization as they apply to mass storage systems. Section three describes clustering algorithms and tightness measures. The following section presents the architecture of the tool. Section five presents some results of workload characterization using the tool.Finally, section six presents some concluding remarks.

Pentakalos, Odysseas I.↗
NASA NTRS2012

Vibration Propagation of Gear Dynamics in a Gear-Bearing-Housing System Using Mathematical Modeling and Finite Element Analysis

Vibration and noise caused by gear dynamics at the meshing teeth propagate through power transmission components to the surrounding environment. This study is devoted to developing computational tools to investigate the vibro-acoustic propagation of gear dynamics through a gearbox using different bearings. Detailed finite element/contact mechanics and boundary element models of the gear/bearing/housing system are established to compute the system vibration and noise propagation. Both vibration and acoustic models are validated by experiments including the vibration modal testing and sound field measurements. The effectiveness of each bearing type to disrupt vibration propagation is speed-dependent. Housing plays an important role in noise radiation .It, however, has limited effects on gear dynamics. Bearings are critical components in drivetrains. Accurate modeling of rolling element bearings is essential to assess vibration and noise of drivetrain systems. This study also seeks to fully describe the vibro-acoustic propagation of gear dynamics through a power-transmission system using rolling element and fluid film wave bearings. Fluid film wave bearings, which have higher damping than rolling element bearings, could offer an energy dissipation mechanism that reduces the gearbox noise. The effectiveness of each bearing type to disrupt vibration propagation in explored using multi-body computational models. These models include gears, shafts, rolling element and fluid film wave bearings, and the housing. Radiated noise is mapped from the gearbox surface to surrounding environment. The effectiveness of rolling element and fluid film wave bearings in breaking the vibro-acoustic propagation path from the gear to the housing is investigated.

Parker, Robert G.↗
DOE OSTI2022

Quantum algorithmic measurement

There has been recent promising experimental and theoretical evidence that quantum computational tools might enhance the precision and efficiency of physical experiments. However, a systematic treatment and comprehensive framework are missing. Here we initiate the systematic study of experimental quantum physics from the perspective of computational complexity. To this end, we define the framework of quantum algorithmic measurements (QUALMs), a hybrid of black box quantum algorithms and interactive protocols. We use the QUALM framework to study two important experimental problems in quantum many-body physics: determining whether a system’s Hamiltonian is time-independent or time-dependent, and determining the symmetry class of the dynamics of the system. We study abstractions of these problems and show for both cases that if the experimentalist can use her experimental samples coherently (in both space and time), a provable exponential speedup is achieved compared to the standard situation in which each experimental sample is accessed separately. Our work suggests that quantum computers can provide a new type of exponential advantage: exponential savings in resources in quantum experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach

As a powerful analytical technique, atom probe tomography (APT) has the capacity to acquire the spatial distribution of millions of atoms from a complex sample. However, extracting information at the Ångstrom-scale on atomic ordering remains a challenge due to the limits of the APT experiment and data analysis algorithms. The development of new computational tools enable visualization of the data and aid understanding of the physical phenomena such as disorder of complex crystalline structures. Here, we report progress towards this goal using two steps. We describe a computational approach to evaluate atomic ordering in the crystal structure by generating radial distribution functions (RDF). Atomic ordering is rendered as the Fractional Cumulative Radial Distribution Function (FCRDF) which allows for greater visibility of local compositions at short range in the structure. Further, we accommodate in the analysis additional parameters such as uncertainty in the atomic coordinates and the atomic abundance to ascertain short-range ordering in APT data sets. We applied the FCRDF analysis to synthetic and experimental APT data sets for Ni 3 Al. The ability to observe a signal of atomic ordering consistent with the known L1 2 crystal structure is heavily dependent on spatial uncertainty, irrespective of abundance. Detection of atomic ordering is subject to an upper limit of spatial uncertainty of atoms described with Gaussian distributions with a standard deviation of 1.3 Å. The FCRDF analysis was also applied to the APT data set for a six-component alloy, Al 1.3 CoCrCuFeNi. In this case, we are currently able to visualize elemental segregation at the nanoscale, though unambiguous identification of atomic ordering at the Ångstrom (nearest-neighbor) scale remains a goal.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Image processing tools for petabyte-scale light sheet microscopy data

Light sheet microscopy is a powerful technique for high-speed three-dimensional imaging of subcellular dynamics and large biological specimens. However, it often generates datasets ranging from hundreds of gigabytes to petabytes in size for a single experiment. Conventional computational tools process such images far slower than the time to acquire them and often fail outright due to memory limitations. To address these challenges, we present PetaKit5D, a scalable software solution for efficient petabyte-scale light sheet image processing. This software incorporates a suite of commonly used processing tools that are optimized for memory and performance. Notable advancements include rapid image readers and writers, fast and memory-efficient geometric transformations, high-performance Richardson–Lucy deconvolution and scalable Zarr-based stitching. These features outperform state-of-the-art methods by over one order of magnitude, enabling the processing of petabyte-scale image data at the full teravoxel rates of modern imaging cameras. The software opens new avenues for biological discoveries through large-scale imaging experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Status on Genetic Resistance to Rice Blast Disease in the Post-Genomic Era

Rice blast, caused by Magnaporthe oryzae, is a major threat to global rice production, necessitating the development of resistant cultivars through genetic improvement. Breakthroughs in rice genomics, including the complete genome sequencing of japonica and indica subspecies and the availability of various sequence-based molecular markers, have greatly advanced the genetic analysis of blast resistance. To date, approximately 122 blast-resistance genes have been identified, with 39 of these genes cloned and molecularly characterized. The application of these findings in marker-assisted selection (MAS) has significantly improved rice breeding, allowing for the efficient integration of multiple resistance genes into elite cultivars, enhancing both the durability and spectrum of resistance. Pangenomic studies, along with AI-driven tools like AlphaFold2, RoseTTAFold, and AlphaFold3, have further accelerated the identification and functional characterization of resistance genes, expediting the breeding process. Future rice blast disease management will depend on leveraging these advanced genomic and computational technologies. Emphasis should be placed on enhancing computational tools for the large-scale screening of resistance genes and utilizing gene editing technologies such as CRISPR-Cas9 for functional validation and targeted resistance enhancement and deployment. These approaches will be crucial for advancing rice blast resistance, ensuring food security, and promoting agricultural sustainability.

Pedrozo, Rodrigo↗
NASA NTRS2022

VESIcal: An Open-source Thermodynamic Model Engine for Mixed Volatile (H2O-CO2) Solubility in Silicate Melts

Modeling the solubility of volatiles in silicate melts is fundamental to the interpretation of volcanic systems and has implications for magma dynamics, eruption style, and material transport between the mantle, crust, and atmosphere. Recent advancements in computational capabilities and access to computing tools has outpaced the functionality and extensibility of previously available modeling platforms. Here we present VESIcal (Volatile Equilibria and Saturation Index calculator), the first comprehensive modeling tool for H2O, CO2, and mixed (H2O-CO2) solubility in silicate melts that: a) allows users access to seven popular models, with easy inter-comparison between models; b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); c) can process large datasets (1,000’s of samples) automatically; d) can output computed data into an Excel spreadsheet or CSV file for post-modeling analysis; e) integrates plotting capabilities directly within the tool; and f) provides all of this within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python.Here we will provide a demonstration of VESIcal and its capabilities with applications to various volcanic processes affected by volatiles. VESIcal represents the first tool capable of directly comparing multiple solubility models and equations of state. We find that commonly used models predict surprisingly different volatile solubilities, particularly for pure CO2 or mixed CO2-H2O fluids. Even for melt compositions that are well represented in the calibration datasets of multiple models (e.g., MORBs), calculated solubilities for pure CO2 and pure H2O can deviate from one another by factors of >2 leading to 2x deviations in calculated saturation pressures (e.g., 5 to 10 kbar). The solubility of CO2 predicted by different rhyolitic models also differs substantially, overwhelming other sources of uncertainty such as analytical errors on measurements of volatile contents or uncertainties in crustal density profiles. This highlights the importance of model choice when drawing geological conclusions based on volatiles in magmas.

Kayla Iacovino↗
DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Analyzing Transonic Flow Over A Wing And Fuselage

TAWFIVE computer program calculates transonic flow over transport-type wing and fuselage. Combines multigrid acceleration technique in iterative solution of potential equation with use of integral-form boundary-layer equations to provide software tool computationally efficient, yet accurate enough for use in design. Simplifies solution process by breaking problem into loosely coupled set of modified equations. Inviscid-flow method, using standard inviscid-flow equations, valid in "outer" region away from wing, whereas boundary-layer equations valid in thin region near solid surface of wing. Written in FORTRAN 77.

Melson, N. Duane↗
NASA NTRS2010

Modeling of Photoionized Plasmas

In this paper I review the motivation and current status of modeling of plasmas exposed to strong radiation fields, as it applies to the study of cosmic X-ray sources. This includes some of the astrophysical issues which can be addressed, the ingredients for the models, the current computational tools, the limitations imposed by currently available atomic data, and the validity of some of the standard assumptions. I will also discuss ideas for the future: challenges associated with future missions, opportunities presented by improved computers, and goals for atomic data collection.

Kallman, Timothy R.↗