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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Experiments to Populate and Validate a Processing Model for Polyurethane Foam: Additional Data for Structural Foams

We are developing computational models to help understand manufacturing processes, final properties and aging of structural foam, polyurethane PMDI. Th e resulting model predictions of density and cure gradients from the manufacturing process will be used as input to foam heat transfer and mechanical models. BKC 44306 PMDI-10 and BKC 44307 PMDI-18 are the most prevalent foams used in structural parts. Experiments needed to parameterize models of the reaction kinetics and the equations of motion during the foam blowing stages were described for BKC 44306 PMDI-10 in the first of this report series (Mondy et al. 2014). BKC 44307 PMDI-18 is a new foam that will be used to make relatively dense structural supports via over packing. It uses a different catalyst than those in the BKC 44306 family of foams; hence, we expect that the reaction kineti cs models must be modified. Here we detail the experiments needed to characteriz e the reaction kinetics of BKC 44307 PMDI-18 and suggest parameters for the model based on these experiments. In additi on, the second part of this report describes data taken to provide input to the preliminary nonlinear visco elastic structural response model developed for BKC 44306 PMDI-10 foam. We show that the standard cu re schedule used by KCP does not fully cure the material, and, upon temperature elevation above 150°C, oxidation or decomposition reactions occur that alter the composition of the foam. These findings suggest that achieving a fully cured foam part with this formulation may be not be possible through therma l curing. As such, visco elastic characterization procedures developed for curing thermosets can provide only approximate material properties, since the state of the material continuously evolves during tests.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Metrics for Intercomparison of Remapping Algorithms (MIRA) protocol applied to Earth system models

Abstract. Strongly coupled nonlinear phenomena such as those described by Earth system models (ESMs) are composed of multiple component models with independent mesh topologies and scalable numerical solvers. A common operation in ESMs is to remap or interpolate component solution fields defined on their computational mesh to another mesh with a different combinatorial structure and decomposition, e.g., from the atmosphere to the ocean, during the temporal integration of the coupled system. Several remapping schemes are currently in use or available for ESMs. However, a unified approach to compare the properties of these different schemes has not been attempted previously. We present a rigorous methodology for the evaluation and intercomparison of remapping methods through an independently implemented suite of metrics that measure the ability of a method to adhere to constraints such as grid independence, monotonicity, global conservation, and local extrema or feature preservation. A comprehensive set of numerical evaluations is conducted based on a progression of scalar fields from idealized and smooth to more general climate data with strong discontinuities and strict bounds. We examine four remapping algorithms with distinct design approaches, namely ESMF Regrid (Hill et al., 2004), TempestRemap (Ullrich and Taylor, 2015), generalized moving least squares (GMLS) (Trask and Kuberry, 2020) with post-processing filters, and WLS-ENOR (Li et al., 2020). By repeated iterative application of the high-order remapping methods to the test fields, we verify the accuracy of each scheme in terms of their observed convergence order for smooth data and determine the bounded error propagation using challenging, realistic field data on both uniform and regionally refined mesh cases. In addition to retaining high-order accuracy under idealized conditions, the methods also demonstrate robust remapping performance when dealing with non-smooth data. There is a failure to maintain monotonicity in the traditional L2-minimization approaches used in ESMF and TempestRemap, in contrast to stable recovery through nonlinear filters used in both meshless GMLS and hybrid mesh-based WLS-ENOR schemes. Local feature preservation analysis indicates that high-order methods perform better than low-order dissipative schemes for all test cases. The behavior of these remappers remains consistent when applied on regionally refined meshes, indicating mesh-invariant implementations. The MIRA intercomparison protocol proposed in this paper and the detailed comparison of the four algorithms demonstrate that the new schemes, namely GMLS and WLS-ENOR, are competitive compared to standard conservative minimization methods requiring computation of mesh intersections. The work presented in this paper provides a foundation that can be extended to include complex field definitions, realistic mesh topologies, and spectral element discretizations, thereby allowing for a more complete analysis of production-ready remapping packages.

58 GEOSCIENCES↗
NASA NTRS1985

Integrated risk/cost planning models for the US Air Traffic system

A prototype network planning model for the U.S. Air Traffic control system is described. The model encompasses the dual objectives of managing collision risks and transportation costs where traffic flows can be related to these objectives. The underlying structure is a network graph with nonseparable convex costs; the model is solved efficiently by capitalizing on its intrinsic characteristics. Two specialized algorithms for solving the resulting problems are described: (1) truncated Newton, and (2) simplicial decomposition. The feasibility of the approach is demonstrated using data collected from a control center in the Midwest. Computational results with different computer systems are presented, including a vector supercomputer (CRAY-XMP). The risk/cost model has two primary uses: (1) as a strategic planning tool using aggregate flight information, and (2) as an integrated operational system for forecasting congestion and monitoring (controlling) flow throughout the U.S. In the latter case, access to a supercomputer is required due to the model's enormous size.

Mulvey, J. M.↗
NASA NTRS1988

Experimental verification of a large flexible manipulator

A large experimental lightweight manipulator would be useful for material handling, for welding, or for ultrasonic inspection of a large structure, such as an airframe. The flexible parallel link mechanism is designed for high rigidity without increasing weight. This constrained system is analyzed by singular value decomposition of the constraint Jacobian matrix. A verification of the modeling using the assumed mode method is presented. Eigenvalues and eigenvectors of the linearized model are compared to the measured system natural frequencies and their associated mode shapes. The modeling results for large motions are compared to the time response data from the experiments. The hydraulic actuator is verified.

Lee, Jac Won↗
DOE OSTI2020

Novel strategies for modal-based structural material identification

Here, we present modal-based methods for model calibration in structural dynamics, and address several key challenges in the solution of gradient-based optimization problems with eigenvalues and eigenvectors, including the solution of singular Helmholtz problems encountered in sensitivity calculations, non-differentiable objective functions caused by mode swapping during optimization, and cases with repeated eigenvalues. Unlike previous literature that relied on direct solution of the eigenvector adjoint equations, we present a parallel iterative domain decomposition strategy (Adjoint Computation via Modal Superposition with Truncation Augmentation) for the solution of the singular Helmholtz problems. For problems with repeated eigenvalues we present a novel Mode Separation via Projection algorithm, and in order to address mode swapping between inverse iterations we present a novel Injective mode ordering metric. We present the implementation of these methods in a massively parallel finite element framework with the ability to use measured modal data to extract unknown structural model parameters from large complex problems. A series of increasingly complex numerical examples are presented that demonstrate the implementation and performance of the methods in a massively parallel finite element framework [7], [5], using gradient-based optimization techniques in the Rapid Optimization Library (ROL) [21].

36 MATERIALS SCIENCE↗
NASA NTRS1989

Field structure of collapsing wave packets in 3D strong Langmuir turbulence

A simple model is constructed for the electric fields in the collapsing wave packets found in 3D simulations of driven and damped isotropic strong Langmuir turbulence. This model, based on a spherical-harmonic decomposition of the electrostatic potential, accounts for the distribution of wave-packet shapes observed in the simulations, particularly the predominance of oblate wave packets. In contrast with predictions for undamped and undriven subsonic collapse of scalar fields, oblate vector-field wave packets do not flatten during collapse but, instead, remain approximately self-similar and rigid.

Newman, D. L.↗
DOE OSTI2015

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Carbon cycle confidence and uncertainty: Exploring variation among soil biogeochemical models

Emerging insights into factors responsible for soil organic matter stabilization and decomposition are being applied in a variety of contexts, but new tools are needed to facilitate the understanding, evaluation, and improvement of soil biogeochemical theory and models at regional to global scales. To isolate the effects of model structural uncertainty on the global distribution of soil carbon stocks and turnover times we developed a soil biogeochemical testbed that forces three different soil models with consistent climate and plant productivity inputs. The models tested here include a first-order, microbial implicit approach (CASA-CNP), and two recently developed microbially explicit models that can be run at global scales (MIMICS and CORPSE). When forced with common environmental drivers, the soil models generated similar estimates of initial soil carbon stocks (roughly 1,400 Pg C globally, 0–100 cm), but each model shows a different functional relationship between mean annual temperature and inferred turnover times. Subsequently, the models made divergent projections about the fate of these soil carbon stocks over the 20th century, with models either gaining or losing over 20 Pg C globally between 1901 and 2010. Single-forcing experiments with changed inputs, temperature, and moisture suggest that uncertainty associated with freeze-thaw processes as well as soil textural effects on soil carbon stabilization were larger than direct temperature uncertainties among models. Finally, the models generated distinct projections about the timing and magnitude of seasonal heterotrophic respiration rates, again reflecting structural uncertainties that were related to environmental sensitivities and assumptions about physicochemical stabilization of soil organic matter. Here, by providing a computationally tractable and numerically consistent framework to evaluate models we aim to better understand uncertainties among models and generate insights about factors regulating the turnover of soil organic matter.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

electronic structure theory↗
NASA NTRS2002

Phase-Field Methods for Structure Evolution in Sheared Multiphase Systems

A homogeneous disordered phase separates into ordered structures when quenched into a broken-symmetry phase. The competition of broken-symmetry phases to select an equilibrium state may be studied in terms of coarse-grained order parameters described by a suitable Landau free-energy function. A network of equilibrium-phase domains develops on quenching and coarsens with time with a topology that may be controlled by shear. We use three-dimensional simulations, in which time-dependent models for conserved-order parameters coupled to Navier-Stokes fluid models are solved, to investigate the evolution of such domains, e.g. spinodal decompositions of polymeric materials under shear. The numerical problems are formidable because of the strong nonlinearities inherent in the coupled model, and these are amongst the first 3D calculations undertaken. In linear shear fields we find stable nanostrings, also recently seen in experiments. The affinity of the ordered phases to boundaries plays a role in the form of the structures that develop, with stacked plate-like phase distributions emerging under certain conditions. Such methods appear quite promising for design and analysis of multiphase and complex fluid formulations. The behavior of foams in such conditions is of particular interest in microgravity environments. Additional information can be found in the original extended abstract.

Badalassi, Vittorio↗
DOE OSTI2014

Mass-radius relations and core-envelope decompositions of super-Earths and sub-Neptunes

Many exoplanets have been discovered with radii of 1-4 R {sub ⊕}, between that of Earth and Neptune. A number of these are known to have densities consistent with solid compositions, while others are 'sub-Neptunes' likely to have significant H{sub 2}-He envelopes. Future surveys will no doubt significantly expand these populations. In order to understand how the measured masses and radii of such planets can inform their structures and compositions, we construct models both for solid layered planets and for planets with solid cores and gaseous envelopes, exploring a range of core masses, H{sub 2}-He envelope masses, and associated envelope entropies. For planets in the super-Earth/sub-Neptune regime for which both radius and mass are measured, we estimate how each is partitioned into a solid core and gaseous envelope, associating a specific core mass and envelope mass with a given exoplanet. We perform this decomposition for both ''Earth-like'' rock-iron cores and pure ice cores, and find that the necessary gaseous envelope masses for this important sub-class of exoplanets must range very widely from zero to many Earth masses, even for a given core mass. This result bears importantly on exoplanet formation and envelope evaporation processes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Experimental demonstration of necessary conditions for X-ray induced synthesis of cesium superoxide

Absorption of sufficiently energetic X-ray photons by a molecular system results in a cascade of ultrafast electronic relaxation processes which leads to a distortion and dissociation of its molecular structure. Here, in this work, we demonstrate that only decomposition of powdered cesium oxalate monohydrate induced by monochromatic X-ray irradiation under high pressure leads to the formation of cesium superoxide. Whereas, for an unhydrated form of cesium oxalate subjected to the same extreme conditions, only degradation of the electron density distribution is observed. Moreover, the corresponding model of X-ray induced electronic relaxation cascades with an emphasis on water molecules’ critical role is proposed. Our experimental results suggest that the presence of water molecules in initially solid-state systems (i.e. additional electronic relaxation channels) together with applied high pressure (reduced interatomic/intermolecular distance) could potentially be a universal criteria for chemical and structural synthesis of novel compounds via X-ray induced photochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Transitional regimes of natural convection in a differentially heated cubical cavity under the effects of wall and molecular gas radiation

The transition to unsteadiness and the dynamics of weakly turbulent natural convection, coupled to wall or gas radiation in a differentially heated cubical cavity with adiabatic lateral walls, are studied numerically. The working fluid is air with small contents of water vapor and carbon dioxide whose infrared spectral radiative properties are modelled by the absorption distribution function model. A pseudo spectral Chebyshev collocation method is used to solve the flow field equations and is coupled to a direct ray tracing method for radiation transport. Flow structures are identified by means of either the proper orthogonal decomposition or the dynamic mode decomposition methods. We first retrieve the classical mechanism of transition to unsteadiness without radiation, characterized by counter-rotating streamwise-oriented vortices generated at the exit of the vertical boundary layers. Wall radiation through a transparent medium leads to a homogenization of lateral wall temperatures and the resulting transition mechanism is similar to that obtained with perfectly conducting lateral walls. The transition is due to an unstable stratification upstream the vertical boundary layers and is characterized by periodically oscillating transverse rolls of axis perpendicular to the main flow. When molecular gas radiation is accounted for, no periodic solution is found and the transition to unsteadiness displays complex structures with chimneys-like rolls whose axes are again parallel to the main flow. The origin of this instability is probably due to centrifugal forces, as suggested previously for the case without radiation. Above the transition to unsteadiness, at Ra = 3 × 10{sup 8}, it is shown that both wall and gas radiation significantly intensify turbulent fluctuations, decrease the thermal stratification in the core of the cavity, and increase the global circulation.

42 ENGINEERING↗
NASA NTRS1986

Queueing Network Models for Parallel Processing of Task Systems: an Operational Approach

Computer performance modeling of possibly complex computations running on highly concurrent systems is considered. Earlier works in this area either dealt with a very simple program structure or resulted in methods with exponential complexity. An efficient procedure is developed to compute the performance measures for series-parallel-reducible task systems using queueing network models. The procedure is based on the concept of hierarchical decomposition and a new operational approach. Numerical results for three test cases are presented and compared to those of simulations.

Mak, Victor W. K.↗
NASA NTRS2003

Aeroelastic System Development Using Proper Orthogonal Decomposition and Volterra Theory

This research combines Volterra theory and proper orthogonal decomposition (POD) into a hybrid methodology for reduced-order modeling of aeroelastic systems. The out-come of the method is a set of linear ordinary differential equations (ODEs) describing the modal amplitudes associated with both the structural modes and the POD basis functions for the uid. For this research, the structural modes are sine waves of varying frequency, and the Volterra-POD approach is applied to the fluid dynamics equations. The structural modes are treated as forcing terms which are impulsed as part of the uid model realization. Using this approach, structural and uid operators are coupled into a single aeroelastic operator. This coupling converts a free boundary uid problem into an initial value problem, while preserving the parameter (or parameters) of interest for sensitivity analysis. The approach is applied to an elastic panel in supersonic cross ow. The hybrid Volterra-POD approach provides a low-order uid model in state-space form. The linear uid model is tightly coupled with a nonlinear panel model using an implicit integration scheme. The resulting aeroelastic model provides correct limit-cycle oscillation prediction over a wide range of panel dynamic pressure values. Time integration of the reduced-order aeroelastic model is four orders of magnitude faster than the high-order solution procedure developed for this research using traditional uid and structural solvers.

Lucia, David J.↗
DOE OSTI2022

Methanol Decomposition on Copper Surfaces under Ambient Conditions: Mechanism, Surface Kinetics, and Structure Sensitivity

Here, we study the adsorption of methanol vapor under ambient pressure and temperature conditions on low-index Cu surfaces using surface-sensitive infrared (IR) and X-ray spectroscopy techniques. The first step of methanol decomposition, i.e. , breaking of the O—H bond to form surface-bound methoxy, readily occurs under ambient conditions. Time-lapse IR spectra clearly indicate a gradually decreasing methoxy coverage, which does not obey well established kinetic models. We rationalize the initial temperature-independent, high, nonequilibrium coverage of methoxy by a H-bonded methanol assembly in the precursor state. A temperature-dependent equilibrium coverage is achieved as the excess methoxy is eliminated gradually via further dehydrogenation to CO that desorbs to the gas phase. The kinetics of this process displays a significant structure sensitivity with considerably faster kinetics on the Cu(110) surface compared to Cu(111) and Cu(100) surfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Model-Free State Estimation Using Low-Rank Canonical Polyadic Decomposition

As electric grids experience high penetration levels of renewable generation, fundamental changes are required to address real-time situational awareness. Here, we utilize unique traits of tensors to devise a model-free situational awareness and energy forecasting framework for distribution networks. This work formulates the state of the network at multiple time instants as a three-way tensor; hence, recovering full state information of the network is tantamount to estimating all the values of the tensor. Given measurements received from µphasor measurement units and/or smart meters, the recovery of unobserved quantities is carried out using the low-rank canonical polyadic decomposition of the state tensor—that is, the state estimation task is posed as a tensor imputation problem utilizing observed patterns in measured (sampled) quantities. Two structured sampling schemes are considered, namely, asynchronous slab and fiber sampling. For both schemes, we present sufficient conditions on the number of sampled slabs and fibers that guarantee identifiability of the factors of the state tensor. Numerical results demonstrate the ability of the proposed framework to achieve high estimation accuracy in multiple sampling scenarios.

42 ENGINEERING↗
DOE OSTI2014

Uncertainties in the deprojection of the observed bar properties

In observations, it is important to deproject the two fundamental quantities characterizing a bar, i.e., its length (a) and ellipticity (e), to face-on values before any careful analyses. However, systematic estimation on the uncertainties of the commonly used deprojection methods is still lacking. Simulated galaxies are well suited in this study. We project two simulated barred galaxies onto a two-dimensional (2D) plane with different bar orientations and disk inclination angles (i). Bar properties are measured and deprojected with the popular deprojection methods in the literature. Generally speaking, deprojection uncertainties increase with increasing i. All of the deprojection methods behave badly when i is larger than 60°, due to the vertical thickness of the bar. Thus, future statistical studies of barred galaxies should exclude galaxies more inclined than 60°. At moderate inclination angles (i ≤ 60°), 2D deprojection methods (analytical and image stretching), and Fourier-based methods (Fourier decomposition and bar-interbar contrast) perform reasonably well with uncertainties ∼10% in both the bar length and ellipticity, whereas the uncertainties of the one-dimensional (1D) analytical deprojection can be as high as 100% in certain extreme cases. We find that different bar measurement methods show systematic differences in the deprojection uncertainties. We further discuss the deprojection uncertainty factors with the emphasis on the most important one, i.e., the three-dimensional structure of the bar itself. We construct two triaxial toy bar models that can qualitatively reproduce the results of the 1D and 2D analytical deprojections; they confirm that the vertical thickness of the bar is the main source of uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗