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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

SMAP Instrument Mechanical System Engineering

The Soil Moisture Active Passive (SMAP) mission, scheduled for launch by the end of 2014, is being developed to measure the soil moisture and soil freeze/thaw state on a global scale over a three-year period. The accuracy, resolution, and global coverage of SMAP measurements are invaluable across many science and applications disciplines including hydrology, climate, carbon cycle, and the meteorological, environment, and ecology applications communities. The SMAP observatory is composed of a despun bus and a spinning instrument platform that includes both a deployable 6 meter aperture low structural frequency Astromesh reflector and a spin control system. The instrument section has engendered challenging mechanical system issues associated with the antenna deployment, flexible antenna pointing in the context of a multitude of disturbances, spun section mass properties, spin control system development, and overall integration with the flight system on both mechanical and control system levels. Moreover, the multitude of organizations involved, including two major vendors providing the spin subsystem and reflector boom assembly plus the flight system mechanical and guidance, navigation, and control teams, has led to several unique system engineering challenges. Capturing the key physics associated with the function of the flight system has been challenging due to the many different domains that are applicable. Key interfaces and operational concepts have led to complex negotiations because of the large number of organizations that integrate with the instrument mechanical system. Additionally, the verification and validation concerns associated with the mechanical system have had required far-reaching involvement from both the flight system and other subsystems. The SMAP instrument mechanical systems engineering issues and their solutions are described in this paper.

mechanical systems.↗
DOE OSTI2026

Variable Surface Termination and Ligand Passivation of Lead Sulfide Nanocrystals Synthesized with Excess Lead Chloride

The surface termination and ligand passivation of semiconducting nanocrystals (NCs) impact the stability, optical properties, and self-assembly of NCs. In this work, we definitively characterize the surface of lead sulfide (PbS) NCs synthesized from excess PbCl 2 . With a combination of small-angle neutron scattering (SANS), photoluminescence, and 1D and 2D NMR experiments, we show that the surface termination of PbS NCs depends on the presence of PbCl 2 during ligand exchange. When excess PbCl 2 is removed prior to ligand exchange, PbS[RNH 3 + Cl – ] NCs are obtained, which are terminated by a monolayer of PbCl x on the {100} PbS facet and passivated by oleylammonium chloride ligands. On the other hand, when excess PbCl 2 remains in solution during ligand exchange, lead oleate forms and attaches to the {111} PbS facets of PbS[RNH 3 + Cl – ] NCs, creating PbS@PbCl x NCs. PbS@PbCl x NCs are coated in an epitaxial layer of PbCl x on both the {100} PbS and {111} PbS facets, making them 0.3–0.4 nm larger on average than PbS[RNH 3 + Cl – ] NCs with identical absorption wavelengths. Additionally, PbS@PbCl x NCs have a consistently higher photoluminescence quantum yield and longer photoluminescence lifetimes than PbS[RNH 3 + Cl – ] NCs. This study clarifies the surface structure of PbS NCs synthesized from excess PbCl 2 , highlighting ligand exchange strategies and reconciling observations from across the literature.

Anions↗
DOE OSTI2022

NucMesh: nuclear reactor geometry creation and mesh generation module in NEMoSys

NucMesh is a parameterized geometry and mesh generator for nuclear reactors developed within the Nuclear Energy Modeling System NEMoSys at Illinois Rocstar. NEMoSys is a platform developed for mesh generation, adaptive refinement, and solution verification. NucMesh is implemented to be generalized and extensible with a robust computer aided design engine and multiple mesh generation algorithms for unstructured triangular, quad-dominant, and structured quadrilateral meshing. In this paper, we present the geometric and meshing features of NucMesh. Geometrically objects are constructed bottom-to-top and overlaps are addressed automatically. A sophisticated object tracking algorithm prevents data from being lost for segmented objects. We discuss the primitive objects of circle and polygons that constitute the module and show how they are used with example inputs. Arrays of primitives and arrays of arrays are utilized to build large assemblies of objects. The concept of saved objects is discussed to demonstrate how repetitive objects can be reused easily and augmented in place. Three dimensional meshes can be obtained through mesh extrusion where all materials and side sets are extended to three dimensions. We show that side sets can be defined nearly anywhere within the geometry and can then be applied to the mesh. Finally, example reactor meshes are demonstrated for the Idaho National Laboratory Advanced Test Reactor and Los Alamos National Lab Empire reactor, both of which use control drums that NucMesh handles easily. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

PETSc Users Manual (Rev. 3.13)

This manual describes the use of PETSc for the numerical solution of partial differential equations and related problems on high-performance computers. The Portable, Extensible Toolkit for Scientific Computation (PETSc) is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all message-passing communication. PETSc includes an expanding suite of parallel linear solvers, nonlinear solvers, and time integrators that may be used in application codes written in Fortran, C, C++, and Python. PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or dbx, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than \rolling them" yourself.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1999

A Single-Lap Joint Adhesive Bonding Optimization Method Using Gradient and Genetic Algorithms

A natural process for any engineer, scientist, educator, etc. is to seek the most efficient method for accomplishing a given task. In the case of structural design, an area that has a significant impact on the structural efficiency is joint design. Unless the structure is machined from a solid block of material, the individual components which compose the overall structure must be joined together. The method for joining a structure varies depending on the applied loads, material, assembly and disassembly requirements, service life, environment, etc. Using both metallic and fiber reinforced plastic materials limits the user to two methods or a combination of these methods for joining the components into one structure. The first is mechanical fastening and the second is adhesive bonding. Mechanical fastening is by far the most popular joining technique; however, in terms of structural efficiency, adhesive bonding provides a superior joint since the load is distributed uniformly across the joint. The purpose of this paper is to develop a method for optimizing single-lap joint adhesive bonded structures using both gradient and genetic algorithms and comparing the solution process for each method. The goal of the single-lap joint optimization is to find the most efficient structure that meets the imposed requirements while still remaining as lightweight, economical, and reliable as possible. For the single-lap joint, an optimum joint is determined by minimizing the weight of the overall joint based on constraints from adhesive strengths as well as empirically derived rules. The analytical solution of the sin-le-lap joint is determined using the classical Goland-Reissner technique for case 2 type adhesive joints. Joint weight minimization is achieved using a commercially available routine, Design Optimization Tool (DOT), for the gradient solution while an author developed method is used for the genetic algorithm solution. Results illustrate the critical design variables as a function of adhesive properties and convergences of different joints based on the two optimization methods.

Smeltzer, Stanley S., III↗
DOE OSTI2021

Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications

Here, we present an update and revision to our 2010 review on the topic of proton- coupled electron transfer (PCET) reagent thermochemistry. Over the past decade, the data and thermochemical formalisms presented in that review have been of value to multiple fields. Concurrently, there have been advances in the thermochemical cycles and experimental methods used to measure these values. This Review (i) summarizes those advancements, (ii) corrects systematic errors in our prior review that shifted many of the absolute values in the tabulated data, (iii) provides updated tables of thermochemical values, and (iv) discusses new conclusions and opportunities from the assembled data and associated techniques. We advocate for updated thermochemical cycles that provide greater clarity and reduce experimental barriers to the calculation and measurement of Gibbs free energies for the conversion of X to XHn in PCET reactions. In particular, we demonstrate the utility and generality of reporting potentials of hydrogenation, E°(V vs H 2 ), in almost any solvent and how these values are connected to more widely reported bond dissociation free energies (BDFEs). The tabulated data demonstrate that E°(V vs H 2 ) and BDFEs are generally insensitive to the nature of the solvent and, in some cases, even to the phase (gas versus solution). This Review also presents introductions to several emerging fields in PCET thermochemistry to give readers windows into the diversity of research being performed. Some of the next frontiers in this rapidly growing field are coordination-induced bond weakening, PCET in novel solvent environments, and reactions at material interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

In-Flight Manual Electronics Repair for Deep-Space Missions

Severe limitations on mass and volume available for spares on long-duration spaceflight missions will require electronics repair to be conducted at the component level, rather than at the sub-assembly level (referred to as Orbital Replacement Unit, or 'ORU'), as is currently the case aboard the International Space Station. Performing reliable component-level repairs in a reduced gravity environment by crew members will require careful planning, and some specialty tools and systems. Additionally, spacecraft systems must be designed to enable such repairs. This paper is an overview of a NASA project which examines all of these aspects of component level electronic repair. Results of case studies that detail how NASA, the U.S. Navy, and a commercial company currently approach electronics repair are presented, along with results of a trade study examining commercial technologies and solutions which may be used in future applications. Initial design recommendations resulting from these studies are also presented.

Pettegrew, Richard↗
NASA NTRS2017

Reconfigurable Model Execution in the OpenMDAO Framework

NASA's OpenMDAO framework facilitates constructing complex models and computing their derivatives for multidisciplinary design optimization. Decomposing a model into components that follow a prescribed interface enables OpenMDAO to assemble multidisciplinary derivatives from the component derivatives using what amounts to the adjoint method, direct method, chain rule, global sensitivity equations, or any combination thereof, using the MAUD architecture. OpenMDAO also handles the distribution of processors among the disciplines by hierarchically grouping the components, and it automates the data transfer between components that are on different processors. These features have made OpenMDAO useful for applications in aircraft design, satellite design, wind turbine design, and aircraft engine design, among others. This paper presents new algorithms for OpenMDAO that enable reconfigurable model execution. This concept refers to dynamically changing, during execution, one or more of: the variable sizes, solution algorithm, parallel load balancing, or set of variables-i.e., adding and removing components, perhaps to switch to a higher-fidelity sub-model. Any component can reconfigure at any point, even when running in parallel with other components, and the reconfiguration algorithm presented here performs the synchronized updates to all other components that are affected. A reconfigurable software framework for multidisciplinary design optimization enables new adaptive solvers, adaptive parallelization, and new applications such as gradient-based optimization with overset flow solvers and adaptive mesh refinement. Benchmarking results demonstrate the time savings for reconfiguration compared to setting up the model again from scratch, which can be significant in large-scale problems. Additionally, the new reconfigurability feature is applied to a mission profile optimization problem for commercial aircraft where both the parametrization of the mission profile and the time discretization are adaptively refined, resulting in computational savings of roughly 10% and the elimination of oscillations in the optimized altitude profile.

Hwang, John T.↗
DOE OSTI2023

Towards a predictive, physics-based friction model for the dynamics of jointed structures

Bolted connections are ubiquitous in mechanical designs and pose a significant challenge to understanding and predicting the vibration response of assembled structures. The present paper develops a physics-based rough contact model of the frictional interactions within a joint. This model sums over the probable interactions of asperities – defined as locally maximum surface features – to determine the contact forces. Here, the tangential contact forces vary smoothly between sticking and slipping and allow the model to better capture the qualitative trends of experimental amplitude dependent frequency and damping than previous studies. Furthermore, the novel model is generalized to allow for arbitrarily varying normal pressure including potential separation to better represent the interfacial dynamics. This includes developing a new, computationally tractable approximation to the analytical Mindlin partial slip solution for tangential loading of contacting spheres. Further, the results highlight the importance of accurately characterizing the as-built topology of the interface, the plastic behavior of the contacting asperities, the relevant length scale of asperities, and the eccentricity of asperities. A predictive friction coefficient based on plasticity provides a poor match to experiments, so fitting the friction coefficient is also considered. Numerical results are compared to experiments on the Brake-Reuß Beam to assess the predictive potential of the models. While blind predictions over-predict the slip limit, the current model presents a significant improvement in physics-based modeling and highlights areas for ongoing research.

42 ENGINEERING↗
DOE OSTI2025

Dual interfacial H-bonding-enhanced deep-blue hybrid copper–iodide LEDs

Solution-processed light-emitting diodes based on non-toxic copper–iodide hybrids are a compelling solution for efficient and stable deep-blue lighting, owing to their tunability, high photoluminescence efficiency and environmental sustainability. Here we present a hybrid copper–iodide that shows near-unity photoluminescence quantum yield (99.6%) with an emission wavelength of 449 nm and colour coordinates (0.147, 0.087), alongside its emission mechanism and charge transport characteristics. Here, we use the thin film of this hybrid as the sole active emissive layer to fabricate deep-blue light-emitting diodes and subsequently enhance the device performance through a dual interfacial hydrogen-bond passivation strategy. This synergetic surface modification approach, integrating a hydrogen-bond-acceptor self-assembled monolayer with an ultrathin polymethyl methacrylate capping layer, effectively passivates both heterojunctions of the copper–iodide hybrid emissive layer and optimizes charge injections. We achieve a maximum external quantum efficiency of 12.57%, a maximum luminance of 3,970.30 cd m −2 with colour coordinates (0.147, 0.091) and an excellent operational stability (half-lifetime) of 204 hours under ambient conditions. We further showcase a large-area device of 4 cm 2 that maintains high efficiency. Our findings reveal the potential of copper–iodide-based hybrid materials for applications in solid-state lighting and display technologies, offering a versatile strategy for enhancing device performances.

14 SOLAR ENERGY↗
NASA NTRS2005

NASA Tech Briefs, March 2005

Topics covered include: Scheme for Entering Binary Data Into a Quantum Computer; Encryption for Remote Control via Internet or Intranet; Coupled Receiver/Decoders for Low-Rate Turbo Codes; Processing GPS Occultation Data To Characterize Atmosphere; Displacing Unpredictable Nulls in Antenna Radiation Patterns; Integrated Pointing and Signal Detector for Optical Receiver; Adaptive Thresholding and Parameter Estimation for PPM; Data-Driven Software Framework for Web-Based ISS Telescience; Software for Secondary-School Learning About Robotics; Fuzzy Logic Engine; Telephone-Directory Program; Simulating a Direction-Finder Search for an ELT; Formulating Precursors for Coating Metals and Ceramics; Making Macroscopic Assemblies of Aligned Carbon Nanotubes; Ball Bearings Equipped for In Situ Lubrication on Demand; Synthetic Bursae for Robots; Robot Forearm and Dexterous Hand; Making a Metal-Lined Composite-Overwrapped Pressure Vessel; Ex Vivo Growth of Bioengineered Ligaments and Other Tissues; Stroboscopic Goggles for Reduction of Motion Sickness; Articulating Support for Horizontal Resistive Exercise; Modified Penning-Malmberg Trap for Storing Antiprotons; Tumbleweed Rovers; Two-Photon Fluorescence Microscope for Microgravity Research; Biased Randomized Algorithm for Fast Model-Based Diagnosis; Fast Algorithms for Model-Based Diagnosis; Simulations of Evaporating Multicomponent Fuel Drops; Formation Flying of Tethered and Nontethered Spacecraft; and Two Methods for Efficient Solution of the Hitting- Set Problem.

Source record↗
DOE OSTI2022

Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions

Nonaqueous sodium-based batteries are ideal candidates for the next generation of electrochemical energy storage devices. However, despite the promising performance at ambient temperature, their low-temperature (e.g., < 0 °C) operation is detrimentally affected by the increase in the electrolyte resistance and solid electrolyte interphase (SEI) instability. Here, to circumvent these issues, we propose specific electrolyte formulations comprising linear and cyclic ether-based solvents and sodium trifluoromethanesulfonate salt that are thermally stable down to –150 °C and enable the formation of a stable SEI at low temperatures. When tested in the Na||Na coin cell configuration, the low-temperature electrolytes enable long-term cycling down to –80 °C. Via ex situ physicochemical (e.g., X-ray photoelectron spectroscopy, cryogenic transmission electron microscopy and atomic force microscopy) electrode measurements and density functional theory calculations, we investigate the mechanisms responsible for efficient low-temperature electrochemical performance. We also report the assembly and testing between –20 °C and –60 °C of full Na||Na 3 V 2 (PO 4 ) 3 coin cells. The cell tested at –40 °C shows an initial discharge capacity of 68 mAh g –1 with a capacity retention of approximately 94% after 100 cycles at 22 mA g –1 .

25 ENERGY STORAGE↗
NASA NTRS2023

An Improved Hf Vapor Etching Apparatus for Stardust Particle Extraction

Introduction: The NASA Stardust mission captured thousands of particles from the Jupiter-family comet 81P/Wild 2 in a collector composed of aluminum foil and blocks of silica aerogel [1]. To date, most Wild 2 particles available for study are relatively large and coherent particles extracted individually from the ends of hollow, carrot-shaped impact tracks produced during impact into aerogel. However, >65% of the impacting mass can be found in the ‘bulb’ of the track, including nearly all of the <1 μm size fraction [2]. This fraction contains organic-rich material and is likely to include presolar grains, representing a critical opportunity to constrain the organic and presolar inventory of primitive outer solar system materials. However, the small size and susceptibility of this fraction to melting or alteration during capture poses significant analytical challenges. Previous attempts to extract and concentrate fine-grained material from the bulb of Stardust tracks have attempted to develop techniques that efficiently destroy aerogel and leave impactor particles relatively unharmed. The low density and high porosity of silica aerogel makes it more susceptible to attack by etching with hydrofluoric acid (HF) [3] or CF4 plasma ashing [4] than collected cometary silicates. Previous studies of HF vapor etching used HF solutions varying between 5 to 49% and noted that at high concentrations and etch rates, a liquid droplet was produced according to the etching reaction 4HF + SiO2 → SiF4 (g) + 2H2O [3]. SiF4 readily decomposes into HF and silicic acid in water, which has the potential to alter the freed cometary silicates. The plasma ashing technique avoids production of a liquid droplet and minimizes damage to embedded silicates but requires specialized equipment [4]. In this abstract, we present recent improvements to the HF etching procedure with the aim of constructing an etching chamber capable of slowly etching silica aerogel using small quantities of dilute HF. The etching chamber can be assembled using readily available materials.

Stardust↗
DOE OSTI2021

Integration of the Back End of the Nuclear Fuel Cycle

Management of spent nuclear fuel and high-level radioactive waste consists of three main phases – storage, transportation, and disposal – commonly referred to as the back end of the nuclear fuel cycle. Current practice for commercial spent nuclear fuel management in the United States (US) includes temporary storage of spent fuel in both pools and dry storage systems at operating or shutdown nuclear power plants. Storage pools are filling to their operational capacity, and management of the approximately 2,200 metric tons of spent fuel newly discharged each year requires transferring older and cooler spent fuel from pools into dry storage. Unless a repository becomes available that can accept spent fuel for permanent disposal, projections indicate that the US will have approximately 136,000 metric tons of spent fuel in dry storage systems by mid-century, when the last plants in the current reactor fleet are decommissioned. Current designs for dry storage systems rely on large multi-assembly canisters, the most common of which are so-called “dual-purpose canisters” (DPCs). DPCs are certified for both storage and transportation, but are not designed or licensed for permanent disposal. The large capacity (greater number of spent fuel assemblies) of these canisters can lead to higher canister temperatures, which can delay transportation and/or complicate disposal. This current management practice, in which the utilities continue loading an ever-increasing inventory of larger DPCs, does not emphasize integration among storage, transportation, and disposal. This lack of integration does not cause safety issues, but it does lead to a suboptimal system that increases costs, complicates storage and transportation operations, and limits options for permanent disposal. This paper describes strategies for improving integration of management practices in the US across the entire back end of the nuclear fuel cycle. The complex interactions between storage, transportation, and disposal make a single optimal solution unlikely. However, efforts to integrate various phases of nuclear waste management can have the greatest impact if they begin promptly and continue to evolve throughout the remaining life of the current fuel cycle. A key factor that influences the path forward for integration of nuclear waste management practices is the identification of the timing and location for a repository. The most cost-effective path forward would be to open a repository by mid-century with the capability to directly dispose of DPCs without repackaging the spent fuel into disposalready canisters. Options that involve repackaging of spent fuel from DPCs into disposalready canisters or that delay the repository opening significantly beyond mid-century could add 10s of billions of dollars to the total system life cycle cost.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2015

Improved Dynamic Modeling of the Cascade Distillation Subsystem and Integration with Models of Other Water Recovery Subsystems

The Cascade Distillation Subsystem (CDS) is a rotary multistage distiller being developed to serve as the primary processor for wastewater recovery during long-duration space missions. The CDS could be integrated with a system similar to the International Space Station (ISS) Water Processor Assembly (WPA) to form a complete Water Recovery System (WRS) for future missions. Independent chemical process simulations with varying levels of detail have previously been developed using Aspen Custom Modeler (ACM) to aid in the analysis of the CDS and several WPA components. The existing CDS simulation could not model behavior during thermal startup and lacked detailed analysis of several key internal processes, including heat transfer between stages. The first part of this paper describes modifications to the ACM model of the CDS that improve its capabilities and the accuracy of its predictions. Notably, the modified version of the model can accurately predict behavior during thermal startup for both NaCl solution and pretreated urine feeds. The model is used to predict how changing operating parameters and design features of the CDS affects its performance, and conclusions from these predictions are discussed. The second part of this paper describes the integration of the modified CDS model and the existing WPA component models into a single WRS model. The integrated model is used to demonstrate the effects that changes to one component can have on the dynamic behavior of the system as a whole.

Perry, Bruce↗