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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 451 records · Page 25

Quantifying Prediction Fidelity in Multiscale Multiphysics Simulations (Final Technical Report)

This is a collaborative proposal that aims to establish theoretical foundations and computational tools that enable uncertainty quantification (UQ) in tightly coupled atomistic-to-continuum multiscale simulations. The program emphasizes the following three research thrusts: 1. UQ and its propagation in atomistic simulations, whether through intrusive or nonintrusive approaches; 2. Extraction of macroscale observables from atomistic simulations and propagation across scales; and 3. Uncertainty quantification and propagation in continuum simulations for macroscale properties tightly coupled with instantaneous states of the atomistic systems. Thus, the project offers to enable the use of multiscale multiphysics simulations as predictive design tools for complex systems.

36 MATERIALS SCIENCE↗

Exemplar for simulation challenges: Large-deformation micromechanics of Sylgard 184/glass microballoon syntactic foams.

Sylgard® 184/Glass Microballoon (GMB) potting material is currently used in many NW systems. Analysts need a macroscale constitutive model that can predict material behavior under complex loading and damage evolution. To address this need, ongoing modeling and experimental efforts have focused on study of damage evolution in these materials. Micromechanical finite element simulations that resolve individual GMB and matrix components promote discovery and better understanding of the material behavior. With these simulations, we can study the role of the GMB volume fraction, time-dependent damage, behavior under confined vs. unconfined compression, and the effects of partial damage. These simulations are challenging and push the boundaries of capability even with the high performance computing tools available at Sandia. We summarize the major challenges and the current state of this modeling effort, as an exemplar of micromechanical modeling needs that can motivate advances in future computing efforts.

36 MATERIALS SCIENCE↗

Basic Research Needs for Catalysis Science to Transform Energy Technologies: Report from the U.S. Department of Energy, Office of Basic Energy Sciences Workshop May 8–10, 2017, in Gaithersburg, Maryland

Energy technologies affect virtually every aspect of life in modern societies—including transportation, utilities, agriculture, medicine, and the availability of a myriad of consumer products—and depend on human ability to accelerate and to guide chemical transformations. Controlling these transformations, which occur in the microscopic world of atoms and molecules, forms the basis of countless technologies such as production of fuels, fertilizers, plastics, pharmaceuticals and much more. At the very core of these chemical transformations are catalysts—specialized and often highly complex types of matter that allow chemical reactions to occur rapidly and produce specific products. Catalysts also have the remarkable ability to perform their tasks millions of times without themselves being consumed. The discovery of inexpensive and widely-deployable energy and chemical technologies, and their underpinning catalysis science, is critical to ensure the economic viability of U.S. energy and chemical industries. Over the past decade, remarkable new tools have been discovered that allow the observation of catalytic transformations in exquisite detail, and assembly of novel and elaborate catalytic architectures with atomic precision. Furthermore, increasingly sophisticated theoretical and computational tools allow understanding of the essential details of the catalytic processes, and this overall progress has led to the discovery of catalysts with superior performance and the associated economic benefit. In the next decade and beyond, science promises to revolutionize how catalysts and catalytic processes are designed, to enable the introduction of new energy resources, to provide routes to sustainable synthesis of chemicals and other valuable materials, and to create novel approaches to chemical energy storage. This report is the result of the Basic Energy Sciences Workshop on Basic Research Needs for Catalysis Science to Transform Energy Technologies that was held in May 2017, and was attended by more than 100 leading national and international scientific experts. The attendees were organized into four panels: 1. Diversified Energy Feedstocks and Carriers, 2. Novel Approaches to Energy Transformations, 3. Advanced Chemical Conversion Approaches, and 4. Crosscutting Capabilities and Challenges: Synthesis, Theory, and Characterization. The workshop identified five priority research directions (PRDs) that are aimed at harnessing complexity in catalysis to create next-generation energy technologies and realizing efficient catalytic processes to increase the diversity of resources for production of chemicals and energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

Python interface generator for Fortran based codes (a code development aid)

Forthon generates links between Fortran and Python. Python is a high level, object oriented, interactive and scripting language that allows a flexible and versatile interface to computational tools. The Forthon package generates the necessary wrapping code which allows access to the Fortran database and to the Fortran subroutines and functions. This provides a development package where the computationally intensive parts of a code can be written in efficient Fortran, and the high level controlling code can be written in the much more versatile Python language.

Grote, D. P.↗

Lagrangian 3D CFD Simulation of Turbulent Aerosol Experiments

As a continuation of Year 2 of the Department of Energy's Nuclear Safety Research and Development (NSRD) project, high-fidelity computational tools developed at Sandia National Laboratories (SNL) were used to substantiate airborne release fraction and respirable fraction data in DOE-HDBK-3010. For this research, SNL's incompressible Fuego computational fluid dynamics (CFD) code was coupled onto thousands of Lagrangian aerosol particles that were individually tracked. Although Fuego does not currently have a particle interaction model (e.g., agglomeration), aerosol resuspension was implemented this year as a part of this project. The model improvement from exploratory simulations, as described in the previous year, will be discussed in this paper, along with other simulations for other aerosol experiments that use the resuspension model. In addition, key experiment turbulence parameters will be calculated, and various turbulence models will be examined for applicability towards complex geometries and dispersal conditions. (authors)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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↗

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↗

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 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.

79 ASTRONOMY AND ASTROPHYSICS↗

Modeling the self-assembly of ordered nanoporous materials

This report describes progress on a collaborative project on the multiscale modeling of the assembly processes in the synthesis of nanoporous materials. Such materials are of enormous importance in modern technology with application in the chemical process industries, biomedicine and biotechnology as well as microelectronics. The project focuses on two important classes of materials: i) microporous crystalline materials, such as zeolites, and ii) ordered mesoporous materials. In the first case the pores are part of the crystalline structure, while in the second the structures are amorphous on the atomistic length scale but where surfactant templating gives rise to order on the length scale of 2 - 20 nm. We have developed a modeling framework that encompasses both these kinds of materials. Our models focus on the assembly of corner sharing silica tetrahedra in the presence of structure directing agents. We emphasize a balance between sufficient realism in the models and computational tractibility given the complex many-body phenomena. We use both on-lattice and off-lattice models and the primary computational tools are Monte Carlo simulations with sampling techniques and ensembles appropriate to specific situations. Our modeling approach is the first to capture silica polymerization, nanopore crystallization, and mesopore formation through computer-simulated self assembly.

36 MATERIALS SCIENCE↗

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.↗

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↗

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↗

Numerical Simulation with Experimental Validation of the Draping Behavior of Woven Fabrics

Woven fabric composites are extensively used in molding complex geometrical shapes due to their high conformability compared to other fabrics. Preforming is an important step in the overall process. In this step, the two-dimensional fabric is draped to become the three-dimensional shape of the part prior to resin injection. During preforming, the orientation of the tows may change significantly compared to the initial orientations. Accurate prediction of the tow orientations after molding is important for evaluating the structural performance of the final part. This paper investigates the fiber angle changes for carbon fiber woven fabrics during draping over a truncated pyramid tool designed and fabricated at the General Motors Research Labs. This aspect of study is a subset of the broad study conducted under the purview of a Department of Energy project funded to GM in developing state of the art computational tools for integrated manufacturing and structural performance prediction of carbon fiber composites. Fabric bending, picture frame testing, and bias-extension evaluations were carried out to determine the material parameters for these fabrics. The PAM-FORM computer program was used to model the draping behavior of these fabrics. Following deformation, fiber angle changes at different locations on the truncated pyramid were measured experimentally. The predicted angles matched the experimental results well as measured along the centerline and at several different locations on the deformed fabric. Details of the test methods used as well as the numerical results with various simulation parameters will be provided.

42 ENGINEERING↗

Analysis of Empirical Probability of Detection Data for Dissimilar Metal Welds

The U.S. Nuclear Regulatory Commission’s (NRC) Standard Review Plan (SRP) 3.6.3 describes leak-before- break (LBB) assessment procedures that can be used to assess compliance with the 10 CFR 50 Appendix A, General Design Criteria (GDC)-4 requirement that primary system pressure piping exhibit an extremely low probability of rupture. SRP 3.6.3 does not allow for assessment of piping systems with active degradation mechanisms, such as primary water stress corrosion cracking (PWSCC), which is currently occurring in systems that have been granted LBB approvals. To address those piping systems approved for LBB that are experiencing PWSCC, the NRC Office of Nuclear Regulatory Research (RES) working cooperatively with the Electric Power Research Institute (EPRI) conducted a multi-year project to develop a probabilistic fracture mechanics code called eXtremely Low Probability of Rupture (xLPR) that can be used to assess compliance with the regulations. xLPR is a probabilistic computational tool capable of evaluating degradation in reactor coolant piping welds leading to rupture with extremely low probabilities of occurrence. This tool models the effects of active degradation mechanisms and the inspection and mitigation activities that are being undertaken to manage PWSCC degradation. Crack initiation and growth due to fatigue and primary water stress corrosion, along with mitigation methods (mechanical mitigation as well as chemical mitigation) and the effects of in-service inspection (ISI) and leak detection can be analyzed using this tool.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

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.↗

A New Computational Method for Membrane Compressibility: Bilayer Mechanical Thickness Revisited

Because lipid bilayers can bend and stretch in ways similar to thin elastic sheets, physical models of bilayer deformation have utilized mechanical constants such as the moduli for bending rigidity (κ C ) and area compressibility (K A ). However, the use of these models to quantify the energetics of membrane deformation associated with protein-membrane interactions, and the membrane response to stress is often hampered by the shortage of experimental data suitable for the estimation of the mechanical constants of various lipid mixtures. Although computational tools such as molecular dynamics simulations can provide alternative means to estimate K A values, current approaches suffer significant technical limitations. Here, in this study, we present a novel, to our knowledge, computational framework that allows for a direct estimation of K A values for individual bilayer leaflets. The theory is based on the concept of elasticity and derives K A from real-space analysis of local thickness fluctuations sampled in molecular dynamics simulations. We explore and validate the model on a large set of single and multicomponent bilayers of different lipid compositions and sizes, simulated at different temperatures. The calculated bilayer compressibility moduli agree with values estimated previously from experiments and those obtained from a standard computational method based on a series of constrained tension simulations. We further validate our framework in a comparison with an existing polymer brush model and confirm the polymer brush model’s predicted linear relationship with proportionality coefficient of 24, using elastic parameters calculated from the simulation trajectories. The robustness of the results that emerge from the method allows us to revisit the origins of the bilayer mechanical (compressible) thickness and in particular its dependence on acyl-chain unsaturation and the presence of cholesterol.

59 BASIC BIOLOGICAL SCIENCES↗

Sirepo : an open-source cloud-based software interface for X-ray source and optics simulations

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which is a physical optics computer code, allowing simulation of entire experimental beamlines using the concept of a `virtual beamline' with accurate treatment of synchrotron radiation generation and propagation through the X-ray optical system. SRW is interfaced with Sirepo by means of a Python application programming interface. Sirepo supports most of the optical elements currently used at beamlines, including recent developments in SRW . In particular, support is provided for the simulation of state-of-the-art X-ray beamlines, exploiting the high coherence and brightness of modern light source facilities. New scientific visualization and reporting capabilities have been recently implemented within Sirepo , as well as automatic determination of electron beam and undulator parameters. Publicly available community databases can be dynamically queried for error-free access to material characteristics. These computational tools can be used for the development and commissioning of new X-ray beamlines and for testing feasibility and optimization of experiments. The same interface can guide simulation on a local computer, a remote server or a high-performance cluster. Sirepo is available online and also within the NSLS-II firewall, with a growing number of users at other light source facilities. Our open source code is available on GitHub.

99 GENERAL AND MISCELLANEOUS↗