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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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NASA NTRS2003

Control Law Design in a Computational Aeroelasticity Environment

A methodology for designing active control laws in a computational aeroelasticity environment is given. The methodology involves employing a systems identification technique to develop an explicit state-space model for control law design from the output of a computational aeroelasticity code. The particular computational aeroelasticity code employed in this paper solves the transonic small disturbance aerodynamic equation using a time-accurate, finite-difference scheme. Linear structural dynamics equations are integrated simultaneously with the computational fluid dynamics equations to determine the time responses of the structure. These structural responses are employed as the input to a modern systems identification technique that determines the Markov parameters of an "equivalent linear system". The Eigensystem Realization Algorithm is then employed to develop an explicit state-space model of the equivalent linear system. The Linear Quadratic Guassian control law design technique is employed to design a control law. The computational aeroelasticity code is modified to accept control laws and perform closed-loop simulations. Flutter control of a rectangular wing model is chosen to demonstrate the methodology. Various cases are used to illustrate the usefulness of the methodology as the nonlinearity of the aeroelastic system is increased through increased angle-of-attack changes.

Newsom, Jerry R.↗

NASA NTRS1993

Navier-Stokes simulation of external/internal transonic flow on the forebody/inlet of the AV-8B Harrier II

In this work, the computation of combined external/internal transonic flow on the complex forebody/inlet configuration of the AV-8B Harrier II is performed. The actual aircraft has been measured and its surface and surrounding domain, in which the fuselage and inlet have a common wall, have been described using structured grids. The 'thin-layer' Navier-Stokes equations were used to model the flow along with the Chimera embedded multi-block technique. A fully conservative, alternating direction implicit (ADI), approximately factored, partially fluxsplit algorithm was employed to perform the computation. Comparisons to some experimental wind tunnel data yielded good agreement for flow at zero incidence and angle of attack. The aim of this paper is to provide a methodology or computational tool for the numerical solution of complex external/internal flows.

Mysko, Stephen J.↗

NASA NTRSDate not supplied

Simulations of OSIRIS-REx Atmospheric Entry for Comparisons with Data from the Imaging Campaign

Results from pre-flight flow and radiation simulations for the OSIRIS-REx Sample Return Capsule along a candidate entry trajectory are presented. These results are from pre-flight simulations in support of the observation campaign. Details of the methodology for computing temporal variation of spectral irradiance on an instrument onboard an aerial observation platform are presented along with a sampling of results. An attempt is made to use the methodology presented to assess the level of elemental sodium in the shock layer. The final paper will be based on the actual flight trajectory and will include comparisons of predictions with calibrated spectrometric data.

Spectrometric Imaging↗

NASA NTRS1994

Adaptive finite element methods for two-dimensional problems in computational fracture mechanics

Some recent results obtained using solution-adaptive finite element methods in two-dimensional problems in linear elastic fracture mechanics are presented. The focus is on the basic issue of adaptive finite element methods for validating the new methodology by computing demonstration problems and comparing the stress intensity factors to analytical results.

Min, J. B.↗

NASA NTRS1986

Application of NCOREL to aircraft configurations

The NCOREL computer program and methodology (Grossman, 1979) modified for computation of flows over complex geometries is described. The newly introduced features include a more flexible grid-generation package, capable of generating grids for realistic wing-body cross sections, and a more general numerical method, developed for the capture of highly three-dimensional embedded, oblique shocks. In addition, an inlet capability is included, by means of which the cross section is allowed to change discontinuously with the addition of the inlet geometry. The new cross section is regridded and the potentials and their derivatives are interpolated for the marching to continue. Hence, a discontinuity in the grid or mappings is taken into account at the inlet station. The results of the flow-field computation for a realistic fighter configuration are discussed.

Siclari, M. J.↗

DOE OSTI2013

Focused Belief Measures for Uncertainty Quantification in High Performance Semantic Analysis

In web-scale semantic data analytics there is a great need for methods which aggregate uncertainty claims, on the one hand respecting the information provided as accurately as possible, while on the other still being tractable. Traditional statistical methods are more robust, but only represent distributional, additive uncertainty. Generalized information theory methods, including fuzzy systems and Dempster-Shafer (DS) evidence theory, represent multiple forms of uncertainty, but are computationally and methodologically difficult. We require methods which provide an effective balance between the complete representation of the full complexity of uncertainty claims in their interaction, while satisfying the needs of both computational complexity and human cognition. Here we build on J{\o}sang's subjective logic to posit methods in focused belief measures (FBMs), where a full DS structure is focused to a single event. The resulting ternary logical structure is posited to be able to capture the minimal amount of generalized complexity needed at a maximum of computational efficiency. We demonstrate the efficacy of this approach in a web ingest experiment over the 2012 Billion Triple dataset from the Semantic Web Challenge.

belief↗

DOE OSTI2022

Reduced Order Models Generation for HTGRs Pebble Shuffling Procedure Optimization Studies

This report provides an initial study for producing reduced-order models (ROMs) of pebble-bed high temperature gas reactor (HTGR) models for the purposes of design optimization. As an initial study, this work is meant to be exploratory---identifying useful workflows and methods for ROM generation---and not meant to be a catch-all analysis of HTGR ROM generation and usage for optimization. This report summarizes three tasks performed in Fiscal Year 2022: 1) the creation of HTGR model, 2) the sensitivity analysis of model design parameters, and 3) an introduction to ROM generation techniques. The representative HTGR model created in this work is a multiphysics equilibrium-core using the BlueCRAB (comprehensive reactor analysis bundle) reactor analysis application, coupling four physical phenomena: neutronics, streamline depletion, porous flow thermal hydraulics, and pebble heat conduction. Part of the model creation was identifying some design parameters and quantities of interest that are relevant in an optimization analysis and adjustable in the model. The sensitivity analysis utilized a polynomial chaos expansion methodology to compute global sensitivity metrics. This analysis showed that thermal hydraulics parameters and quantities of interest had a relatively small impact on simulation results. Finally, the ROM generation work involved exploring three different ROM methodologies: polynomial regression, a Gaussian process, and artificial neural networks. Using a cross-validation technique to characterize ROM performance, the Gaussian process and single-layer artificial neural networks showed the most promising results. Overall, this study was insightful and the lessons learned will be invaluable for the eventual development of an HTGR design optimization workflow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Group theoretical approach to computing phonons and their interactions

Phonons and their interactions are necessary for determining a wide range of materials properties. In this paper, we present four independent advances which facilitate the computation of phonons and their interactions from first principles. First, we implement a group-theoretical approach to construct the order $\mathcal {N}$ Taylor series of a d-dimensional crystal purely in terms of space group irreducible derivatives (ID), which guarantees symmetry by construction and allows for a practical means of communicating and storing phonons and their interactions. Second, we prove that the smallest possible supercell which accommodates $\mathcal {N}$ given wave vectors in a d-dimensional crystal is determined using the Smith normal form of the matrix formed from the corresponding wave vectors; resulting in negligible computational cost to find said supercell, in addition to providing the maximum required multiplicity for uniform supercells at arbitrary $\mathcal {N}$ and d. Third, we develop a series of finite displacement methodologies to compute phonons and their interactions which exploit the first two developments: lone and bundled irreducible derivative (LID and BID) approaches. LID computes a single ID, or as few as possible, at a time in the smallest supercell possible, while BID exploits perturbative derivatives for some order less than $\mathcal {N}$ (e.g., Hellman-Feynman forces) in order to extract all ID in the smallest possible supercells using the fewest possible computations. Finally, we derive an equation for the order N volume derivatives of the phonons in terms of the order $\mathcal {N}$ = N + 2 ID. Given that the former are easily computed, they can be used as a stringent, infinite ranged test of the ID. Our general framework is illustrated on graphene, yielding irreducible phonon interactions to fifth order. Additionally, we provide a cost analysis for the rocksalt structure at $\mathcal {N}$ = 3, demonstrating a massive speedup compared to popular finite displacement methods in the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Methodologies and systems for heterogeneous concurrent computing

Heterogeneous concurrent computing is gaining increasing acceptance as an alternative or complementary paradigm to multiprocessor-based parallel processing as well as to conventional supercomputing. While algorithmic and programming aspects of heterogeneous concurrent computing are similar to their parallel processing counterparts, system issues, partitioning and scheduling, and performance aspects are significantly different. In this paper, we discuss critical design and implementation issues in heterogeneous concurrent computing, and describe techniques for enhancing its effectiveness. In particular, we highlight the system level infrastructures that are required, aspects of parallel algorithm development that most affect performance, system capabilities and limitations, and tools and methodologies for effective computing in heterogeneous networked environments. We also present recent developments and experiences in the context of the PVM system and comment on ongoing and future work.

Sunderam, V. S.↗

DOE OSTI2021

Rapid determination of supercritical CO 2 and brine relative permeability using an unsteady-state flow method

In this study, relative permeability of supercritical CO 2 (scCO 2 ) and brine was determined in reactive and non-reactive rock cores using a combination of unsteady-state methodology and computed tomography. Experiments were conducted using a medical grade CT scanner to determine saturation using a custom Python script. The saturation and differential pressure across the core were then used to derive four empirical constants to calculate relative permeability. This methodology increases temporal efficiency while reducing experimental complexity. Additionally, we show that the method can be used to determine scCO 2 relative permeability in a wide range of lithologies and flow rates, and with the ability to account for matrix dissolution during scCO 2 flooding.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Systematic Method and Tool for Sustainable Process Synthesis, Designanalysis and Innovation

Computer-aided tools have been successfully developed and used in different segments of the entire process development cycle. For example, there are established tools for chemical process design, simulation, heat exchanger network synthesis and many more. However, one needs an integrated platform to perform process synthesis, design and analysis of chemical processes in a systematic manner. Also, in order to obtain a truly innovative and sustainable solution, it is necessary to search the entire feasible search space of alternatives and select the best process alternative, which is not very easy and will be time consuming. Therefore, it is beneficial to utilize computer-aided methods and tools to enumerate, analyze and determine within the design space, the more sustainable processes. This work highlights the development of a computer aided methodology and corresponding integrated platform for fast, reliable and consistent generation of process flowsheets. As a result, this paper gives an overview of the key concepts and the method is presented along with details of the developed computer-aided tool.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

Semi-Empirical Prediction of Aircraft Low-Speed Aerodynamic Characteristics

This paper lays out a comprehensive methodology for computing a low-speed, high-lift polar, without requiring additional details about the aircraft design beyond what is typically available at the conceptual design stage. Introducing low-order, physics-based aerodynamic analyses allows the methodology to be more applicable to unconventional aircraft concepts than traditional, fully-empirical methods. The methodology uses empirical relationships for flap lift effectiveness, chord extension, drag-coefficient increment and maximum lift coefficient of various types of flap systems as a function of flap deflection, and combines these increments with the characteristics of the unflapped airfoils. Once the aerodynamic characteristics of the flapped sections are known, a vortex-lattice analysis calculates the three-dimensional lift, drag and moment coefficients of the whole aircraft configuration. This paper details the results of two validation cases: a supercritical airfoil model with several types of flaps; and a 12-foot, full-span aircraft model with slats and double-slotted flaps.

Olson, Erik D.↗

DOE OSTI2023

Architecture-Preserving Provable Repair of Deep Neural Networks

Deep neural networks (DNNs) are becoming increasingly important components of software, and are considered the state-of-the-art solution for a number of problems, such as image recognition. However, DNNs are far from infallible, and incorrect behavior of DNNs can have disastrous real-world consequences. This paper addresses the problem of architecture-preserving V-polytope provable repair of DNNs. A V-polytope defines a convex bounded polytope using its vertex representation. V-polytope provable repair guarantees that the repaired DNN satisfies the given specification on the infinite set of points in the given V-polytope. An architecture-preserving repair only modifies the parameters of the DNN, without modifying its architecture. The repair has the flexibility to modify multiple layers of the DNN, and runs in polynomial time. It supports DNNs with activation functions that have some linear pieces, as well as fully-connected, convolutional, pooling and residual layers. To the best our knowledge, this is the first provable repair approach that has all of these features. We implement our approach in a tool called APRNN. Using MNIST, ImageNet, and ACAS Xu DNNs, we show that it has better efficiency, scalability, and generalization compared to PRDNN and REASSURE, prior provable repair methods that are not architecture preserving.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Scramjet combustor analysis with the SHIP3D PNS code

The SHIP3D PNS code has the capability to perform 3D computations of scramjet combustors efficiently at flight Mach numbers of 10 and above, where the combustor flow is mostly supersonic. The fast solution times make skin friction and heat transfer calculations feasible and permit the utilization of multiequation turbulence models. Application of this relatively uncomplicated methodology to compute scramjet combustor flow fields and heat transfer is presented with particular emphasis on the treatment of ramp fuel injectors.

Kamath, Pradep S.↗

NASA NTRS2008

Statistical Methodologies to Integrate Experimental and Computational Research

Development of advanced algorithms for simulating engine flow paths requires the integration of fundamental experiments with the validation of enhanced mathematical models. In this paper, we provide an overview of statistical methods to strategically and efficiently conduct experiments and computational model refinement. Moreover, the integration of experimental and computational research efforts is emphasized. With a statistical engineering perspective, scientific and engineering expertise is combined with statistical sciences to gain deeper insights into experimental phenomenon and code development performance; supporting the overall research objectives. The particular statistical methods discussed are design of experiments, response surface methodology, and uncertainty analysis and planning. Their application is illustrated with a coaxial free jet experiment and a turbulence model refinement investigation. Our goal is to provide an overview, focusing on concepts rather than practice, to demonstrate the benefits of using statistical methods in research and development, thereby encouraging their broader and more systematic application.

Parker, P. A.↗

DOE OSTI2016

Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Computational time-resolved and resonant x-ray scattering of strongly correlated materials

Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source, literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of x-ray science. In particular, our Collaborative Research Team (CRT) focused on developing viable computational schemes for modeling x-ray scattering and photoemission spectra of strongly correlated materials in the time-domain. The vast arsenal of formal/numerical techniques and approaches encompassed by the members of our CRT were brought to bear through appropriate generalizations and extensions to model the pumped state and the dynamics of this non-equilibrium state, and how it can be probed via x-ray absorption (XAS), emission (XES), resonant and non-resonant x-ray scattering, and photoemission processes. We explored the conceptual connections between the time-domain problems and other second-order spectroscopies, such as resonant inelastic x-ray scattering (RIXS) because RIXS may be effectively thought of as a pump-probe experiment in which the incoming photon acts as the pump, and the fluorescent decay is the probe. Alternatively, when the core-valence interactions are strong, one can view K-edge RIXS for example, as the dynamic response of the material to the transient presence of a strong core-hole potential. Unlike an actual pump-probe experiment, here there is no mechanism for adjusting the time-delay between the pump and the probe. However, the core hole predominantly decays via Auger processes, thereby providing an internal time-scale, which limits intermediate-state processes to timescales of a few femtoseconds. Accordingly, a number of activities directed at modeling K-, L- and M-edge RIXS in correlated materials were also pursused by our CRT. Our research effort supported by this CMCSN grant substantially advanced the understanding of x-ray scattering processes in the time-domain as well as in the more conventional scattering channels, including time-resolved photoemission, and how such processes can be modeled realistically in complex correlated materials more generally. The modeling of relaxation processes involved in time-domain spectroscopies is important also for understanding photoinduced effects such as energy conversion in photosynthesis and solar cell applications, and thus impacts the basic science for energy needs.

36 MATERIALS SCIENCE↗

NASA NTRS2014

HRP's Healthcare Spin-Offs Through Computational Modeling and Simulation Practice Methodologies

Spaceflight missions expose astronauts to novel operational and environmental conditions that pose health risks that are currently not well understood, and perhaps unanticipated. Furthermore, given the limited number of humans that have flown in long duration missions and beyond low Earth-orbit, the amount of research and clinical data necessary to predict and mitigate these health and performance risks are limited. Consequently, NASA's Human Research Program (HRP) conducts research and develops advanced methods and tools to predict, assess, and mitigate potential hazards to the health of astronauts. In this light, NASA has explored the possibility of leveraging computational modeling since the 1970s as a means to elucidate the physiologic risks of spaceflight and develop countermeasures. Since that time, substantial progress has been realized in this arena through a number of HRP funded activates such as the Digital Astronaut Project (DAP) and the Integrated Medical Model (IMM). Much of this success can be attributed to HRP's endeavor to establish rigorous verification, validation, and credibility (VV&C) processes that ensure computational models and simulations (M&S) are sufficiently credible to address issues within their intended scope. This presentation summarizes HRP's activities in credibility of modeling and simulation, in particular through its outreach to the community of modeling and simulation practitioners. METHODS: The HRP requires all M&S that can have moderate to high impact on crew health or mission success must be vetted in accordance to NASA Standard for Models and Simulations, NASA-STD-7009 (7009) [5]. As this standard mostly focuses on engineering systems, the IMM and DAP have invested substantial efforts to adapt the processes established in this standard for their application to biological M&S, which is more prevalent in human health and performance (HHP) and space biomedical research and operations [6,7]. These methods have also generated substantial interest by the broader medical community though institutions like the National Institutes of Health (NIH) and the Food and Drug Administration (FDA) to develop similar standards and guidelines applicable to the larger medical operations and research community. DISCUSSION: Similar to NASA, many leading government agencies, health institutions and medical product developers around the world are recognizing the potential of computational M&S to support clinical research and decision making. In this light, substantial investments are being made in computational medicine and notable discoveries are being realized [8]. However, there is a lack of broadly applicable practice guidance for the development and implementation of M&S in clinical care and research in a manner that instills confidence among medical practitioners and biological researchers [9,10]. In this presentation, we will give an overview on how HRP is working with the NIH's Interagency Modeling and Analysis Group (IMAG), the FDA and the American Society of Mechanical Engineers (ASME) to leverage NASA's biomedical VV&C processes to establish a new regulatory standard for Verification and Validation in Computational Modeling of Medical Devices, and Guidelines for Credible Practice of Computational Modeling and Simulation in Healthcare.

Mulugeta, Lealem↗