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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

[Formian 2 and a Formian Function for Processing Polyhedric Configurations]

The work began in October 1994 with the following objectives: (1) to produce an improved version of the programming language Formian; and (2) to create a means for computer aided handling of polyhedric configurations including the geodesic forms of all kinds. A new version of Formian, referred to as Formian 2, is being implemented to operate in the Windows 95 environment. It is an ideal tool for configuration management in a convenient and user-friendly manner. The second objective was achieved by creating a standard Formian function that allows convenient handling of all types of polyhedric configurations. In particular, the focus of attention is on polyhedric configurations that are of importance in architectural and structural engineering fields. The natural medium for processing of polyhedric configurations is a programming language that incorporates the concepts of 'formex algebra'. Formian is such a programming language in which the processing of polyhedric configurations can be carried out using the standard elements of the language. A description of this function is included in a chapter for a book entitled 'Beyond the Cube: the Architecture of space Frames and Polyhedra'. A copy of this chapter is appended.

Nooshin, H.↗
DOE OSTI2018

Ion selectivity in capacitive deionization with functionalized electrode: Theory and experimental validation

Capacitive deionization (CDI) is a promising technique for salt removal and may have potential for highly selective removal of ion species. In this work, we take advantage of functional groups usually used with ionic exchange resins and apply these to CDI. To this end, we functionalize activated carbon with a quaternary amines surfactant and use this surface to selectively and passively (no applied field) trap nitrate ions. We then set the cell voltage to a constant value to regenerate these electrodes, resulting in an inverted capacitive deionization (i-CDI) operation. Unlike resins, we avoid use of concentrated chemicals for regeneration. We measure the selectivity of nitrate versus chloride ions as a function of regeneration voltage and initial chloride concentration. We experimentally demonstrate up to about 6.5-fold (observable) selectivity in a cycle with a regeneration voltage of 0.4 V. We also demonstrate a novel multi-pass, air-flush i-CDI operation to selectively enrich nitrate with high water recovery. We further present a dynamic, multi-species electrosorption and equilibrium solution-to-surface chemical reaction model and validate the model with detailed measurements. Our i-CDI system exhibits higher nitrate selectivity at lower voltages; making it possible to reduce NaNO 3 concentrations from ~170 ppm to below the limit of maximum allowed values for nitrate in drinking water of about 50 ppm NaNO 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Analysis of heavy-ion fusion reactions using new parameterized form of the universal function of nuclear proximity potential

In the present work, we modify the original version of this formalism (Prox. 77) using a new analytical form of the universal function which is formulated based on the double-folding model with three density-dependent versions of the M3Y-type interactions, namely DDM3Y1, CDM3Y3 and BDM3Y1, for 46 fusion systems with condition 48≤Z{sub 1}Z{sub 2}≤2460 for charge product of their participant nuclei. It is found that when the Prox. 77 potential is accompanied by each of the formulated universal functions, the agreement between the theoretical and experimental data of the fusion barrier heights increase for our selected systems. The obtained results of this study reveal that the saturation property of cold nuclear matter plays a key role in the calculations of the fusion cross sections. We conclude that the Prox. 77 model with universal function based on the BDM3Y1 interactions provides the best results for fusion barrier heights and cross sections. On the basis of the prox. 77(BDM3Y1) potential model, we present the parameterized formulas for fusion barrier heights V{sub B} and positions R{sub B}. These formulas can calculate the values of R{sub B} andV{sub B} with good accuracy in comparison with the experimental data. A comparison is also presented among the theoretical results of the present work and those obtained by the modified form of the original version of proximity approach through the universal function and surface energy coefficients available in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Multidimensional Analogs of the Cauchy–Riemann System and Representations of Their Solutions via Harmonic Functions

At present, there are numerous multidimensional generalizations of holomorphic vectors. The most general of these is the four-dimensional generalization of the Cauchy–Riemann system. In the present work, by introducing two quaternion functions and the notion of quaternion differentiation, we obtain, for the first time, a five-dimensional generalization of holomorphic vectors. By using the representation of holomorphic vectors via the quaternion harmonic function and its derivatives, we consider the Riemann–Hilbert problem and one problem in a layer. A new solution of the Riemann–Hilbert problem in the five-dimensional half space is obtained.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

Reflections on Centaur Upper Stage Integration by the NASA Lewis (Glenn) Research Center

The NASA Glenn (then Lewis) Research Center (GRC) led several expendable launch vehicle (ELV) projects from 1963 to 1998, most notably the Centaur upper stage. These major, comprehensive projects included system management, system development, integration (both payload and stage), and launch operations. The integration role that GRC pioneered was truly unique and highly successful. Its philosophy, scope, and content were not just invaluable to the missions and vehicles it supported, but also had significant Agencywide benefits. An overview of the NASA Lewis Research Center (now the NASA Glenn Research Center) philosophy on ELV integration is provided, focusing on Atlas/Centaur, Titan/Centaur, and Shuttle/Centaur vehicles and programs. The necessity of having a stable, highly technically competent in-house staff is discussed. Significant depth of technical penetration of contractor work is another critical component. Functioning as a cohesive team was more than a concept: GRC senior management, NASA Headquarters, contractors, payload users, and all staff worked together. The scope, content, and history of launch vehicle integration at GRC are broadly discussed. Payload integration is compared to stage development integration in terms of engineering and organization. Finally, the transition from buying launch vehicles to buying launch services is discussed, and thoughts on future possibilities of employing the successful GRC experience in integrating ELV systems like Centaur are explored.

Launch Vehicle↗
NASA NTRS2015

Reflections on Centaur Upper Stage Integration by the NASA Lewis (Glenn) Research Center

The NASA Glenn (then Lewis) Research Center (GRC) led several expendable launch vehicle (ELV) projects from 1963 to 1998, most notably the Centaur upper stage. These major, comprehensive projects included system management, system development, integration (both payload and stage), and launch operations. The integration role that GRC pioneered was truly unique and highly successful. Its philosophy, scope, and content were not just invaluable to the missions and vehicles it supported, but also had significant Agency-wide benefits. An overview of the NASA Lewis Research Center (now the NASA Glenn Research Center) philosophy on ELV integration is provided, focusing on Atlas/Centaur, Titan/Centaur, and Shuttle/Centaur vehicles and programs. The necessity of having a stable, highly technically competent in-house staff is discussed. Significant depth of technical penetration of contractor work is another critical component. Functioning as a cohesive team was more than a concept: GRC senior management, NASA Headquarters, contractors, payload users, and all staff worked together. The scope, content, and history of launch vehicle integration at GRC are broadly discussed. Payload integration is compared to stage development integration in terms of engineering and organization. Finally, the transition from buying launch vehicles to buying launch services is discussed, and thoughts on future possibilities of employing the successful GRC experience in integrating ELV systems like Centaur are explored.

Centaur↗
NASA NTRS2010

Project Interface Requirements Process Including Shuttle Lessons Learned

Most failures occur at interfaces between organizations and hardware. Processing interface requirements at the start of a project life cycle will reduce the likelihood of costly interface changes/failures later. This can be done by adding Interface Control Documents (ICDs) to the Project top level drawing tree, providing technical direction to the Projects for interface requirements, and by funding the interface requirements function directly from the Project Manager's office. The interface requirements function within the Project Systems Engineering and Integration (SE&I) Office would work in-line with the project element design engineers early in the life cycle to enhance communications and negotiate technical issues between the elements. This function would work as the technical arm of the Project Manager to help ensure that the Project cost, schedule, and risk objectives can be met during the Life Cycle. Some ICD Lessons Learned during the Space Shuttle Program (SSP) Life Cycle will include the use of hardware interface photos in the ICD, progressive life cycle design certification by analysis, test, & operations experience, assigning interface design engineers to Element Interface (EI) and Project technical panels, and linking interface design drawings with project build drawings

Bauch, Garland T.↗
DOE OSTI2023

Robust Parameter Design on Dual Stochastic Response Models With Constrained Bayesian Optimization

In engineering system design, minimizing the variations of the quality measurements while guaranteeing their overall quality up to certain levels, namely the robust parameter design (RPD), is crucial. Recent works have dealt with the design of a system whose response-control variables relationship is a deterministic function with a complex shape and function evaluation is expensive. In this work, we propose a Bayesian optimization method for the RPD of stochastic functions. Dual stochastic response models are carefully designed for stochastic functions. The heterogeneous variance of the sample mean is addressed by the predictive mean of the log variance surrogate model in a two-step approach. We establish an acquisition function that favors exploration across the feasible and optimality-improvable regions to effectively and efficiently solve the stochastic constrained optimization problem. Further, the performance of our proposed method is demonstrated by the extensive numerical and case studies. Note to Practitioners-Many manufacturing processes involve undesirable variations, which create variations in the final products. For example, many emerging manufacturing processes, such as nanomanufacturing, involve complex physical and chemical dynamics and transformation, creating variations in the manufacturing output. In such processes, it is crucial to design the manufacturing processes or products so that they have minimum variations in their quality. Meanwhile, it is also important to maintain the overall quality of the designed processes or products. Furthermore, acquiring data from many advanced manufacturing processes is often very costly, especially in the designing stage. In this work, we propose a data-driven method that automatically finds the best setting of manufacturing processes or products with the minimum variations of quality and a given constraint on the average quality satisfied. Our proposed method is used before conducting every experiment; It analyzes the historical data from previous experiments and provides a setting to be used in the next experiment. Our proposed method efficiently utilizes the historical data, and thus finds the best robust setting by conducting only a small number of experiments.

42 ENGINEERING↗
DOE OSTI2017

Temperature Sensitivity Study of Eddy Current and Digital Gauge Probes for Nuclear Fuel Rod Oxide Measurement

Temperature Sensitivity Study of Eddy Current and Digital Gauge Probes for Nuclear Fuel Rod Oxide Measurement Faith R. Beck, Department of Mechanical Engineering, Penn State University, State College, PA R. Paul Lind and James A. Smith, Idaho National Laboratory, Idaho Falls, ID Novel fuels are part of the nationwide effort to reduce the enrichment of Uranium for energy production. Performance of such fuels is determined by irradiating their surfaces. To test irradiated samples, the machinery must operate remotely. The plate checker used in this experiment at Idaho National Lab (INL) performs non-destructive testing on fuel rod and plate geometries with two different types of sensors: eddy current and digital thickness gauges. The sensors measure oxide growth and total sample thickness on research fuels, respectively. Sensor measurement accuracy is crucial because even 10 microns of error is significant when determining the viability of an experimental fuel. One parameter known to affect the eddy current and thickness gauge sensors is temperature. Since both sensor accuracies depend on the ambient temperature of the system, the plate checker has been characterized for these sensitivities. The eddy current probes were tested previously in a non-radioactive environment and are noted to have sensitivity to temperature. The manufacturer of the digital gauge probes has noted a rather large coefficient of thermal expansion for their linear scale. It should also be noted that the accuracy of the digital gauge probes are specified at 20°C, which is approximately 7°C cooler than the average hot-cell temperature. In this work, the effect of temperature on the eddy current and digital gauge probes is studied, and thickness measurements are given as empirical functions of temperature. Acknowledgement: This work was supported by the INL and the DOE office of NNSA (National Nuclear Safety Administration).

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous catalysts with the high activity and atom economy of homogeneous catalysts. Computational, first-principles modeling can provide essential insight into SAC mechanism and active site configuration, where the sub-nm-scale environment can challenge even the highest-resolution experimental spectroscopic techniques. Nevertheless, the very properties that make SACs attractive in catalysis, such as localized d electrons of the isolated transition metal center, make them challenging to study with conventional computational modeling using density functional theory (DFT). For example, Fe/N-doped graphitic SACs have exhibited spin-state dependent reactivity that remains poorly understood. However, spin-state ordering in DFT is very sensitive to the nature of the functional approximation chosen. In this work, we develop accurate benchmarks from correlated wavefunction theory (WFT) for relevant octahedral complexes. We use those benchmarks to evaluate optimal DFT functional choice for predicting spin state ordering in small octahedral complexes as well as models of pyridinic and pyrrolic nitrogen environments expected in larger SACs. Using these guidelines, we determine Fe/N-doped graphene SAC model properties and reactivity as well as their sensitivities to DFT functional choice. Finally, we conclude with broad recommendations for computational modeling of open-shell transition metal single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Continued Development of Expert System Tools for NPSS Engine Diagnostics

The objectives of this grant were to work with previously developed NPSS (Numerical Propulsion System Simulation) tools and enhance their functionality; explore similar AI systems; and work with the High Performance Computing Communication (HPCC) K-12 program. Activities for this reporting period are briefly summarized and a paper addressing the implementation, monitoring and zooming in a distributed jet engine simulation is included as an attachment.

Lewandowski, Henry↗
DOE OSTI2020

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H 2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A de novo matrix for macroscopic living materials from bacteria

Engineered living materials (ELMs) embed living cells in a biopolymer matrix to create materials with tailored functions. While bottom-up assembly of macroscopic ELMs with a de novo matrix would offer the greatest control over material properties, we lack the ability to genetically encode a protein matrix that leads to collective self-organization. Here we report growth of ELMs from Caulobacter crescentus cells that display and secrete a self-interacting protein. This protein formed a de novo matrix and assembled cells into centimeter-scale ELMs. Discovery of design and assembly principles allowed us to tune the composition, mechanical properties, and catalytic function of these ELMs. This work provides genetic tools, design and assembly rules, and a platform for growing ELMs with control over both matrix and cellular structure and function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A comparative study of calibration techniques for finite strain elastoplasticity: Numerically-exact sensitivities for FEMU and VFM

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. Here, the two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.

Automatic differentiation↗
DOE OSTI2023

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. Further, to demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed. Further, to help facilitate the deployment of UQ in Scientific Machine Learning research and practice, we present and develop in [1] an open-source Python library (github.com/Crunch-UQ4MI/neuraluq), termed NeuralUQ, that is accompanied by an educational tutorial and additional computational experiments.

11 physics-informed neural networks↗
DOE OSTI2020

Hydrogen Bonding Optimizes Singlet Fission in Carboxylic Acid Functionalized Anthradithiophene Films

The rate of singlet fission, the process of generating two triplet excitons with photoexcitation of one singlet exciton, depends on a combination of singlet/triplet energy balance and intermolecular coupling. In this work, we perform carboxylic acid functionalization of anthradithiophene (ADT) derivatives that result in hydrogen bonds that drive molecular orientation and strong electronic coupling of polycrystalline ADT thin films, leading to ultrafast singlet fission without significant enthalpic driving force. ADT with a single carboxylic acid group exhibits weak intermolecular coupling and slow and inefficient singlet fission, much like the parent ADT, and substitution of different alkylsilyl solubilizing groups has little effect. However, the addition of two carboxylic acid groups on either end of the long axis favors significant coupling and crystallinity in as-deposited thin films that increase the effective singlet fission rate by roughly three orders of magnitude. The properties of the triplet pair, particularly its propensity to form long-lived independent triplets, are also influenced by the degree of long-range intermolecular coupling. The enhancement of intermolecular coupling specific to singlet fission using the ubiquitous cyclic hydrogen bonding motif could impact triplet pair utilization schemes in a variety of contexts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

XBoard: A Framework for Integrating and Enhancing Collaborative Work Practices

Teams typically collaborate in different modes including face-to-face meetings, meetings that are synchronous (i. e. require parties to participate at the same time) but distributed geographically, and meetings involving asynchronously working on common tasks at different times. The XBoard platform was designed to create an integrated environment for creating applications that enhance collaborative work practices. Specifically, it takes large, touch-screen enabled displays as the starting point for enhancing face-to-face meetings by providing common facilities such as whiteboarding/electronic flipcharts, laptop projection, web access, screen capture and content distribution. These capabilities are built upon by making these functions inherently distributed by allowing these sessions to be easily connected between two or more systems at different locations. Finally, an information repository is integrated into the functionality to provide facilities for work practices that involve work being done at different times, such as reports that span different shifts. The Board is designed to be extendible allowing customization of both the general functionality and by adding new functionality to the core facilities by means of a plugin architecture. This, in essence, makes it a collaborative framework for extending or integrating work practices for different mission scenarios. XBoard relies heavily on standards such as Web Services and SVG, and is built using predominately Java and well-known open-source products such as Apache and Postgres. Increasingly, organizations are geographically dispersed, and rely on "virtual teams" that are assembled from a pool of various partner organizations. These organizations often have different infrastructures of applications and workflows. The XBoard has been designed to be a good partner in these situations, providing the flexibility to integrate with typical legacy applications while providing a standards-based infrastructure that is readily accepted by most organizations. The XBoard has been used on the Mars Exploration Rovers mission at JPL, and is currently being used or considered for use in pilot projects at Johnson Space Center (JSC) Mission Control, the University of Arizona Lunar and Planetav Laboratory (Phoenix Mars Lander), and MBART (Monterey Bay Aquarium Research Institute).

Shab, Ted↗