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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

An approach to the prediction of airplane interior noise

At present there is no well-proven method of calculating airplane interior noise associated with jet and boundary layer sources. In this presentation, statistical energy analysis is used to calculate fuselage skin vibration and interior noise levels, with the sidewall represented as a double-wall system. The results show that, in the case of an unpressurized fuselage, the acoustic transmission is dominated by the non-resonant response of the structure. Extension of the results to include pressurization effects and turbulent boundary layer excitation is discussed, particular emphasis being placed on aerodynamic coincidence.

Wilby, J. F.↗
NASA NTRS1979

Storage, transmission and distribution of hydrogen

Current practices and future requirements for the storage, transmission and distribution of hydrogen are reviewed in order to identify inadequacies to be corrected before hydrogen can achieve its full potential as a substitute for fossil fuels. Consideration is given to the storage of hydrogen in underground solution-mined salt caverns, portable high-pressure containers and dewars, pressure vessels and aquifers and as metal hydrides, hydrogen transmission in evacuated double-walled insulated containers and by pipeline, and distribution by truck and internal distribution networks. Areas for the improvement of these techniques are indicated, and these technological deficiencies, including materials development, low-cost storage and transmission methods, low-cost, long-life metal hydrides and novel methods for hydrogen storage, are presented as challenges for research and development.

Kelley, J. H.↗
NASA NTRS1988

A statistical study of coronal densities from X-ray line ratios of helium-like ions - Ne IX and Mg XI

Since the repair of the Solar Maximum Mission (SMM) spacecraft, the Flat Crystal Spectrometer (FCS) has recorded many high temperature spectra of helium-like ions under a wide variety of coronal conditions including active regions, long duration events, compact events, and double flares. The plasma density and temperature are derived from the ratios R and G, where R = f/i, G = (f + i)/r, and r, f, and i denote the resonance, forbidden, and intercombination line fluxes. A new method for obtaining the density and temperature for events observed with the FCS aboard SMM is presented. The results for these events are presented and compared to earlier results, and the method is evaluated based on these comparisons.

Linford, G. A.↗
NASA NTRS1992

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Quantum mechanical computational methods are employed for an ab initio investigation of: (1) the molecular properties of the lowest isomers of the ClO dimer; and (2) predicted molecular and thermochemical properties. Techniques employed include electron correlation and particularly singles and doubles coupled-cluster (CCSD) theory with or without perturbational estimates of the effects of connected triple excitations. The isomers ClOClO and ClClO2 are found to have higher energies than the ClOOCl isomer, and the theoretical vibrational frequencies of the isomers are well correlated with experimental data. Experimental values of the heat of formation for the isomers are also compared with calculations based on an isodesmic reaction with Cl2O, H2O, and HOOH.

Lee, Timothy J.↗
NASA NTRS1993

Double-diffusive fingering convection in a porous medium

The characteristics of nonlinear two-dimensional horizontally periodic double-diffusive fingering convection in a saturated porous medium is investigated, using the Darcy equation including Brinkman and Forchheimer terms for the momentum equation. To solve the equations and the corresponding initial and boundary conditions, a Galerkin method is applied in the horizontal direction, and a hybrid finite difference method is used in the vertical direction. The developed computer code was used to compute the thermal convection case, and the results were found to be in good agreement with existing results.

Chen, Falin↗
NASA NTRS1993

Bond length, dipole moment, and harmonic frequency of CO

A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a (6s 5p 4d 3f 2g 1h) + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6/cm too small, when compared with experimental results.

Barnes, Leslie A.↗
NASA NTRS2007

Hill Problem Analytical Theory to the Order Four. Application to the Computation of Frozen Orbits around Planetary Satellites

Frozen orbits of the Hill problem are determined in the double averaged problem, where short and long period terms are removed by means of Lie transforms. The computation of initial conditions of corresponding quasi periodic solutions in the non-averaged problem is straightforward for the perturbation method used provides the explicit equations of the transformation that connects the averaged and non-averaged models. A fourth order analytical theory reveals necessary for the accurate computation of quasi periodic, frozen orbits.

Lara, Martin↗
NASA NTRS2016

Single-Mode, Distributed Feedback Interband Cascade Lasers

Single-mode, distributed feedback interband cascade lasers (ICLs) using distributed-feedback gratings (e.g., lateral Bragg gratings) and methods of fabricating such ICLs are provided. The ICLs incorporate distributed-feedback gratings that are formed above the laser active region and adjacent the ridge waveguide (RWG) of the ICL. The ICLs may incorporate a double-ridge system comprising an optical confinement structure (e.g., a RWG) disposed above the laser active region that comprises the first ridge of the double ridge system, a DFB grating (e.g., lateral Bragg grating) disposed above the laser active region and adjacent the optical confinement structure, and an electric confinement structure that passes at least partially through the laser active region and that defines the boundary of the second ridge comprises and the termination of the DFB grating.

Frez, Clifford F.↗
NASA NTRS2022

Stability of the Dual-Frequency Radar Equations and a New Method Applied to the GPM’s Dual-Frequency Precipitation Radar (DPR) Data

A new algorithm is proposed that estimates two parameters of the particle size distribution (PSD) at each range bin from the Global Precipitation Measurement’s (GPM’s) Dual-frequency Precipitation Radar data. The equation that expresses the relationship of the PSD parameters between adjacent range bins is derived. By including the attenuation effect within the bin in the discretized equation, the new algorithm alleviates the double-solution problem when attenuation within the bin is sufficiently large. The stability of the solutions to the equation depends on the value of the mean diameter D(sub m) and its gradient with respect to range in the case of liquid precipitation. If the critical diameter above which the dual-frequency ratio (DFR) of radar reflectivity factors becomes a monotonically increasing function of D(sub m), the backward processing of the equation provides a stable or moderately diverging solution, unlike the forward processing that often gives unstable solutions. To provide a set of initial conditions without using the surface reference technique (SRT) in the backward processing, an initialization method using the Hitschfeld-Bordan attenuation correction method is proposed and tested. The proposed algorithm may provide a tool for investigating the assumptions used in various algorithms.

GPM↗
NASA NTRS1993

Symmetric Galerkin boundary formulations employing curved elements

Accounts of the symmetric Galerkin approach to boundary element analysis (BEA) have recently been published. This paper attempts to add to the understanding of this method by addressing a series of fundamental issues associated with its potential computational efficiency. A new symmetric Galerkin theoretical formulation for both the (harmonic) heat conduction and the (biharmonic) elasticity problem that employs regularized singular and hypersingular boundary integral equations (BIEs) is presented. The novel use of regularized BIEs in the Galerkin context is shown to allow straightforward incorporation of curved, isoparametric elements. A symmetric reusable intrinsic sample point (RISP) numerical integration algorithm is shown to produce a Galerkin (i.e., double) integration strategy that is competitive with its counterpart (i.e., singular) integration procedure in the collocation BEA approach when the time saved in the symmetric equation solution phase is also taken into account. This new formulation is shown to be capable of employing hypersingular BIEs while obviating the requirement of C 1 continuity, a fact that allows the employment of the popular continuous element technology. The behavior of the symmetric Galerkin BEA method with regard to both direct and iterative equation solution operations is also addressed. A series of example problems are presented to quantify the performance of this symmetric approach, relative to the more conventional unsymmetric BEA, in terms of both accuracy and efficiency. It is concluded that appropriate implementations of the symmetric Galerkin approach to BEA indeed have the potential to be competitive with, if not superior to, collocation-based BEA, for large-scale problems.

Kane, J. H.↗
DOE OSTI2022

Quantifying the Relationship Between Microstructure and Performance in Gadolinium-Doped Ceria Infiltrated Ni/YSZ Symmetric Cells

Infiltration of mixed ionic/electronic conducting (MIEC) nanocatalysts into the anodes of solid oxide fuel cells (SOFCs) allow the hydrogen oxidation reaction (HOR) to occur at double-phase boundaries (DPBs), rather than being confined only to the triple phase boundaries (TPBs). In this research, we use a combination of cross-sectional scanning electron microscopy (SEM), three-dimensional (3-D) reconstruction, and electrochemical methods to characterize both baseline and gadolinium-doped ceria (GDC)-infiltrated symmetric cells, with the goal of establishing a comparison between the density of electrochemically active sites in uninfiltrated and GDC-infiltrated cells. Here, electrochemical impedance spectroscopy (EIS) and distribution of relaxation times (DRT) analysis showed GDC infiltration decreased the overall polarization of the anode by a factor of 8.78 X, and decreased the resistance associated with the reactions at the TPBs/DPBs by a factor of over 21 X. By quantifying expected GDC deposition morphology in the Ni/YSZ anode it is estimated that reactions occur in the baseline cell up to 84 nm from the active TPB lines.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Demonstration of Selective Single-Barium Ion Detection with Dry Diazacrown Ether Naphthalimide Turn-on Chemosensors

Single-molecule fluorescence imaging (SMFI) of gas-phase ions has been proposed for “barium tagging,” a burgeoning area of research in particle physics to detect individual barium daughter ions. This has potential to significantly enhance the sensitivity of searches for neutrinoless double-beta decay (0νββ) that is obscured by background radiation events. The chemistry required to make such sensitive detection of Ba 2+ by SMFI in dry Xe gas at solid interfaces has implications for solid-phase detection methods but has not been demonstrated. Here, we synthesized simple, robust, and effective Ba 2+ -selective chemosensors capable of function within ultrapure high-pressure 136 Xe gas. Turn-on fluorescent naphthalimide-(di)azacrown ether chemosensors were Ba 2+ -selective and achieved SMFI in a polyacrylamide matrix. Here, fluorescence and NMR experiments supported a photoinduced electron transfer mechanism for turn-on sensing. Ba 2+ selectivity was achieved with computational calculations correctly predicting the fluorescence responses of sensors to barium, mercury, and potassium ions. With these molecules, dry-phase single-Ba 2+ ion imaging with turn-on fluorescence was realized using an oil-free microscopy technique for the first time—a significant advance toward single-Ba 2+ ion detection within large volumes of 136 Xe, plausibly enabling a background-independent technique to search for the hypothetical process of 0νββ.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The multichannel i -propyl + O2 reaction system: A model of secondary alkyl radical oxidation

The i-propyl + O2 reaction mechanism has been investigated by definitive quantum chemical methods to establish this system as a benchmark for the combustion of secondary alkyl radicals. Focal point analyses extrapolating to the ab initio limit were performed based on explicit computations with electron correlation treatments through coupled cluster single, double, triple, and quadruple excitations and basis sets up to cc-pV5Z. The rigorous coupled cluster single, double, and triple excitations/cc-pVTZ level of theory was used to fully optimize all reaction species and transition states, thus, removing some substantial flaws in reference geometries existing in the literature. The vital i-propylperoxy radical (MIN1) and its concerted elimination transition state (TS1) were found 34.8 and 4.4 kcal mol−1 below the reactants, respectively. Two β-hydrogen transfer transition states (TS2, TS2′) lie above the reactants by (1.4, 2.5) kcal mol−1 and display large Born–Oppenheimer diagonal corrections indicative of nearby surface crossings. An α-hydrogen transfer transition state (TS5) is discovered 5.7 kcal mol−1 above the reactants that bifurcates into equivalent α-peroxy radical hanging wells (MIN3) prior to a highly exothermic dissociation into acetone + OH. The reverse TS5 → MIN1 intrinsic reaction path also displays fascinating features, including another bifurcation and a conical intersection of potential energy surfaces. An exhaustive conformational search of two hydroperoxypropyl (QOOH) intermediates (MIN2 and MIN3) of the i-propyl + O2 system located nine rotamers within 0.9 kcal mol−1 of the corresponding lowest-energy minima.

Chemistry↗
DOE OSTI2024

Excited-state downfolding using ground-state formalisms

Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau reference determinants, paving the way for applications of quantum computing in excited-state chemistry. This study focuses on doubly excited states for which canonical equation-of-motion CC approaches struggle to describe unless one includes higher-than-double excitations. The downfolding technique results in state-specific effective Hamiltonians that, when diagonalized in their respective active spaces, provide ground- and excited-state total energies (and therefore excitation energies) comparable to high-level CC methods. The performance of this procedure is examined with doubly excited states of H 2 , Methylene, Formaldehyde, and Nitroxyl.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Disruption of p -coumaroyl-CoA:monolignol transferases in rice drastically alters lignin composition

Grasses are abundant feedstocks that can supply lignocellulosic biomass for production of cell-wall-derived chemicals. In grass cell walls, lignin is acylated with p-coumarate. These p-coumarate decorations arise from the incorporation of monolignol p-coumarate conjugates during lignification. A previous biochemical study identified a rice (Oryza sativa) BAHD acyltransferase (AT) with p-coumaroyl-CoA:monolignol transferase (PMT) activity in vitro. In this study, we determined that that enzyme, which we name OsPMT1 (also known as OsAT4), and the closely related OsPMT2 (OsAT3) harbor similar catalytic activity toward monolignols. We generated rice mutants deficient in either or both OsPMT1 and OsPMT2 by CRISPR/Cas9-mediated mutagenesis and subjected the mutants’ cell walls to analysis using chemical and nuclear magnetic resonance methods. Our results demonstrated that OsPMT1 and OsPMT2 both function in lignin p-coumaroylation in the major vegetative tissues of rice. Notably, lignin-bound p-coumarate units were undetectable in the ospmt1 ospmt2-2 double-knockout mutant. Further, in-depth structural analysis of purified lignins from the ospmt1 ospmt2-2 mutant compared with control lignins from wild-type rice revealed stark changes in polymer structures, including alterations in syringyl/guaiacyl aromatic unit ratios and inter-monomeric linkage patterns, and increased molecular weights. Furthermore, our results provide insights into lignin polymerization in grasses that will be useful for the optimization of bioengineering approaches for the effective use of biomass in biorefineries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A Framework for Error-Bounded Approximate Computing, with an Application to Dot Products

Approximate computing techniques, which trade off the computation accuracy of an algorithm for better performance and energy efficiency, have been successful in reducing computation and power costs in several domains. However, error sensitive applications in high-performance computing are unable to benefit from existing approximate computing strategies that are not developed with guaranteed error bounds. While approximate computing techniques can be developed for individual high-performance computing applications by domain specialists, this often requires additional theoretical analysis and potentially extensive software modification. Hence, the development of low-level error-bounded approximate computing strategies that can be introduced into any high-performance computing application without requiring additional analysis or significant software alterations is desirable. In this paper, we provide a contribution in this direction by proposing a general framework for designing error-bounded approximate computing strategies and apply it to the dot product kernel to develop \bf qdot---an error-bounded approximate dot product kernel. Following the introduction of qdot, here we perform a theoretical analysis that yields a deterministic bound on the relative approximation error introduced by qdot. Empirical tests are performed to illustrate the tightness of the derived error bound and to demonstrate the effectiveness of qdot on a synthetic dataset, as well as two scientific benchmarks---the conjugate gradient (CG) and power methods. In some instances, using qdot for the dot products in CG can result in many components being quantized to half precision without increasing the iteration count required for convergence to the same solution as CG using a double precision dot product.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Data augmentation and multimodal learning for predicting drug response in patient-derived xenografts from gene expressions and histology images

Patient-derived xenografts (PDXs) are an appealing platform for preclinical drug studies. A primary challenge in modeling drug response prediction (DRP) with PDXs and neural networks (NNs) is the limited number of drug response samples. We investigate multimodal neural network (MM-Net) and data augmentation for DRP in PDXs. The MM-Net learns to predict response using drug descriptors, gene expressions (GE), and histology whole-slide images (WSIs). We explore whether combining WSIs with GE improves predictions as compared with models that use GE alone. We propose two data augmentation methods which allow us training multimodal and unimodal NNs without changing architectures with a single larger dataset: 1) combine single-drug and drug-pair treatments by homogenizing drug representations, and 2) augment drug-pairs which doubles the sample size of all drug-pair samples. Unimodal NNs which use GE are compared to assess the contribution of data augmentation. The NN that uses the original and the augmented drug-pair treatments as well as single-drug treatments outperforms NNs that ignore either the augmented drug-pairs or the single-drug treatments. In assessing the multimodal learning based on the MCC metric, MM-Net outperforms all the baselines. Our results show that data augmentation and integration of histology images with GE can improve prediction performance of drug response in PDXs.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1979

Investigations into the mechanical behavior of composite bolted joints

Testing procedures, data reduction, and data interpretation methods used to study the mechanical behavior of graphite-polyimide bolted joints at room temperature, -157 C (-250 F), and 315 C (600 F) are described. The load transfer characteristics, from one bolt to another, in double-bolt joints were determined by examining data generated in previous investigations. From the results, it appears the increase in load-carrying capacity by adding a second bolt in tandem can be predicted.

Thornton, E. A.↗