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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Numerical analysis of spectral properties of coupled oscillator Schroedinger operators. I - Single and double well anharmonic oscillators

Several methods for computing many eigenvalues and eigenfunctions of a single anharmonic oscillator Schroedinger operator whose potential may have one or two minima are described. One of the methods requires the solution of an ill-conditioned generalized eigenvalue problem. This method has the virtue of using a bounded amount of work to achieve a given accuracy in both the single and double well regions. Rigorous bounds are given, and it is proved that the approximations converge faster than any inverse power of the size of the matrices needed to compute them. The results of computations for the g:phi(4):1 theory are presented. These results indicate that the methods actually converge exponentially fast.

Isaacson, D.↗
NASA NTRS1987

Alternative methods for calculating sensitivity of optimized designs to problem parameters

Optimum sensitivity is defined as the derivative of the optimum design with respect to some problem parameter, P. The problem parameter is usually fixed during optimization, but may be changed later. Thus, optimum sensitivity is used to estimate the effect of changes in loads, materials or constraint bounds on the design without expensive re-optimization. Here, the general topic of optimum sensitivity is discussed, available methods identified, examples given, and the difficulties encountered in calculating this information in nonlinear constrained optimization are identified.

Vanderplaats, G. N.↗
NASA NTRS1989

Effect of water on the composition of partial melts of greenstone and amphibolite

Closed-system partial melts of hydrated, metamorphosed arc basalts and andesites (greenstones and amphibolites), where only water structurally bound in metamorphic minerals is available for melting (dehydration melting), are generally water-undersaturated, coexist with plagioclase-rich, anhydrous restites, and have compositions like island arc tonalites. In contrast, water-saturated melting at water pressures of 3 kilobars yields strongly peraluminous, low iron melts that coexist with an amphibole-bearing, plagioclase-poor restite. These melt compositions are unlike those of most natural silicic rocks. Thus, dehydration melting over a range of pressures in the crust of island arcs is a plausible mechanism for the petrogenesis of islands arc tonalite, whereas water-saturated melting at pressure of 3 kilobars and above is not.

Beard, James S.↗
NASA NTRS1993

Robust root clustering for linear uncertain systems using generalized Lyapunov theory

Consideration is given to the problem of matrix root clustering in subregions of a complex plane for linear state space models with real parameter uncertainty. The nominal matrix root clustering theory of Gutman & Jury (1981) using the generalized Liapunov equation is extended to the perturbed matrix case, and bounds are derived on the perturbation to maintain root clustering inside a given region. The theory makes it possible to obtain an explicit relationship between the parameters of the root clustering region and the uncertainty range of the parameter space.

Yedavalli, R. K.↗
NASA NTRS1981

Two-Dimensional Unsteady Euler-Equation Solver for Arbitrarily Shaped Flow Regions

A new technique is described for solving supersonic fluid dynamics problems containing multiple regions of continuous flow, each bounded by a permeable or impermeable surface. Region boundaries are, in general, arbitrarily shaped and time dependent. Discretization of such a region for solution by conventional finite difference procedures is accomplished using an elliptic solver which alleviates the dependence on a particular base coordinate system. Multiple regions are coupled together through the boundary conditions. The technique has been applied to a variety of problems including a shock diffraction problem and supersonic flow over a pointed ogive.

Hindman, R. G.↗
NASA NTRS2015

Tetrahedral-Mesh Simulation of Turbulent Flows with the Space-Time Conservative Schemes

Direct numerical simulations of turbulent flows are predominantly carried out using structured, hexahedral meshes despite decades of development in unstructured mesh methods. Tetrahedral meshes offer ease of mesh generation around complex geometries and the potential of an orientation free grid that would provide un-biased small-scale dissipation and more accurate intermediate scale solutions. However, due to the lack of consistent multi-dimensional numerical formulations in conventional schemes for triangular and tetrahedral meshes at the cell interfaces, numerical issues exist when flow discontinuities or stagnation regions are present. The space-time conservative conservation element solution element (CESE) method - due to its Riemann-solver-free shock capturing capabilities, non-dissipative baseline schemes, and flux conservation in time as well as space - has the potential to more accurately simulate turbulent flows using unstructured tetrahedral meshes. To pave the way towards accurate simulation of shock/turbulent boundary-layer interaction, a series of wave and shock interaction benchmark problems that increase in complexity, are computed in this paper with triangular/tetrahedral meshes. Preliminary computations for the normal shock/turbulence interactions are carried out with a relatively coarse mesh, by direct numerical simulations standards, in order to assess other effects such as boundary conditions and the necessity of a buffer domain. The results indicate that qualitative agreement with previous studies can be obtained for flows where, strong shocks co-exist along with unsteady waves that display a broad range of scales, with a relatively compact computational domain and less stringent requirements for grid clustering near the shock. With the space-time conservation properties, stable solutions without any spurious wave reflections can be obtained without a need for buffer domains near the outflow/farfield boundaries. Computational results for the isotropic turbulent flow decay, at a relatively high turbulent Mach number, show a nicely behaved spectral decay rate for medium to high wave numbers. The high-order CESE schemes offer very robust solutions even with the presence of strong shocks or widespread shocklets. The explicit formulation in conjunction with a close to unity theoretical upper Courant number bound has the potential to offer an efficient numerical framework for general compressible turbulent flow simulations with unstructured meshes.

Chang, Chau-Lyan↗
DOE OSTI2021

Technoeconomic Benefits of Film-Forming Amine Products Applied to Steam Surface Condensers

In a conventional Rankine cycle, the majority of power plants employ surface condensers that use pumped cooling water to reject heat from the cycle. In such cases, heat rejection occurs in a shell and tube heat exchanger by film-wise condensation of low-pressure steam on stainless steel, titanium, brass, or copper-nickel tubing. To improve the thermal performance of steam surface condensers, a replenishable film-forming substance (FFS) can be ap-plied to the condenser tubing to promote efficient dropwise condensation. Conventionally, film-forming amine prod-uct (FFAP) coatings protect boiler surfaces from oxidative corrosion, which substantially reduces the operation and maintenance costs. To quantify the technical and economic benefits of FFAP coatings applied to condenser tubing due to the promotion of dropwise condensation, a thermal resistance network model was established. Using a rep-resentative steam surface condenser, the improvements in thermal performance (overall heat transfer coefficient) and process parameters (net plant efficiency, cooling water flowrate, and turbine backpressure) were determined due to the enhancement in the condensation heat transfer coefficient. Experimentally measured condensation heat transfer coefficients for common condenser materials were compared with the modeling results and were found to be within attainable bounds. Lastly, the trend in total heat exchanger cost reduction is generalized to understand the trade-off between reduced surface area for heat rejection and increase in coating application costs for a re-plenishable coating system.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS1974

Transient response of multidegree-of-freedom linear systems to forcing functions with inequality constraints

Optimal control theory is applied to analyze the transient response of discrete linear systems to forcing functions with unknown time dependence but having known bounds. Particular attention is given to forcing functions which include: (1) maximum displacement of any given mass element, (2) maximum relative displacement of any two adjacent masses, and (3) maximum acceleration of a given mass. Linear mechanical systems with an arbitrary number of degrees of freedom and only one forcing function acting are considered. In the general case, the desired forcing function is found to be a function that switches from the upper-to-lower bound and vice-versa at certain moments of time. A general procedure for finding such switching times is set forth.

Michalopoulos, C. D.↗
DOE OSTI2020

High-throughput screening tools facilitate calculation of a combined exposure-bioactivity index for chemicals with endocrine activity

High-throughput and computational tools provide a new opportunity to calculate combined bioactivity of exposure to diverse chemicals acting through a common mechanism. We used high throughput in vitro bioactivity data and exposure predictions from the U.S. EPA’s Toxicity and Exposure Forecaster (ToxCast and ExpoCast) to estimate combined estrogen receptor (ER) agonist activity of non-pharmaceutical chemical exposures for the general U.S. population. High-throughput toxicokinetic (HTTK) data provide conversion factors that relate bioactive concentrations measured in vitro (µM), to predicted population geometric mean exposure rates (mg/kg/day). These data were available for 22 chemicals with ER agonist activity and were estimated for other ER bioactive chemicals based on the geometric mean of HTTK values across chemicals. For each chemical, ER bioactivity across ToxCast assays was compared to predicted population geometric mean exposure at different levels of in vitro potency and model certainty. Dose additivity was assumed in calculating a Combined Exposure-Bioactivity Index (CEBI), the sum of exposure/bioactivity ratios. Combined estrogen bioactivity was also calculated in terms of the percent maximum bioactivity of chemical mixtures in human plasma using a concentration-addition model. Estimated CEBIs vary greatly depending on assumptions used for exposure and bioactivity. In general, CEBI values were <1 when using median of the estimated general population chemical intake rates, while CEBI were ≥1 when using the upper 95th confidence bound for those same intake rates for all chemicals. Concentration-addition model predictions of mixture bioactivity yield comparable results. Based on current in vitro bioactivity data, HTTK methods, and exposure models, combined exposure scenarios sufficient to influence estrogen bioactivity in the general population cannot be ruled out. Future improvements in screening methods and computational models could reduce uncertainty and better inform the potential combined effects of estrogenic chemicals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Sub-quantum Fisher information

We report the quantum Fisher information (QFI) plays a crucial role in quantum information theory and in many practical applications such as quantum metrology. However, computing the QFI is generally a computationally demanding task. In this work we analyze a lower bound on the QFI which we call the sub-quantum Fisher information (sub-QFI). The bound can be efficiently estimated on a quantum computer for an n-qubit state using 2n qubits. The sub-QFI is based on the super-fidelity, an upper bound on Uhlmann's fidelity. We analyze the sub-QFI in the context of unitary families, where we derive several crucial properties including its geometrical interpretation. In particular, we prove that the QFI and the sub-QFI are maximized for the same optimal state, which implies that the sub-QFI is faithful to the QFI in the sense that both quantities share the same global extrema. Based on this faithfulness, the sub-QFI acts as an efficiently computable surrogate for the QFI for quantum sensing and quantum metrology applications. Finally, we provide additional meaning to the sub-QFI as a measure of coherence, asymmetry, and purity loss.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

The Topographic Torque on a Bounding Surface of a Rotating Gravitating Fluid and the Excitation by Core Motions of Decadal Fluctuations in the Earth's Rotation

General expressions (with potential applications in several areas of geophysical fluid dynamics) are derived for all three components of the contribution made by the geostrophic part of the pressure field associated with flow in a rotating gravitating fluid to the topographic torque exerted by the fluid on a rigid impermeable bounding surface of any shape. When applied to the Earth's liquid metallic core, which is bounded by nearly spherical surfaces and can be divided into two main regions, the "torosphere" and "polosphere," the expressions reduce to formulae given previously by the author, thereby providing further support for his work and that of others on the role of topographic coupling at the core-mantle boundary in the excitation by core motions of Earth rotation fluctuations on decadal time scales. They also show that recent criticisms of that work are vitiated by mathematical and physical errors. Contrary to these criticisms, the author's scheme for exploiting Earth rotation and other geophysical data (either real or simulated in computer models) in quantitative studies of the topography of the core-mantle boundary (CMB) by intercomparing various models of (a) motions in the core based on geomagnetic secular variation data and (b) CMB topography based on seismological and gravity data has a sound theoretical basis. The practical scope of the scheme is of course limited by the accuracy of real data, but this is a matter for investigation, not a priori assessment.

Hide, Raymond↗
DOE OSTI2022

Transmission estimation at the quantum Cramér-Rao bound with macroscopic quantum light

The field of quantum metrology seeks to apply quantum techniques and/or resources to classical sensing approaches with the goal of enhancing the precision in the estimation of a parameter beyond what can be achieved with classical resources. Theoretically, the fundamental minimum uncertainty in the estimation of a parameter for a given probing state is bounded by the quantum Cramér-Rao bound. From a practical perspective, it is necessary to find physical measurements that can saturate this fundamental limit and to show experimentally that it is possible to perform measurements with the required precision to do so. Here we perform experiments that saturate the quantum Cramér-Rao bound for transmission estimation over a wide range of transmissions when probing the system under study with a continuous wave bright two-mode squeezed state. To properly take into account the imperfections in the generation of the quantum state, we extend our previous theoretical results to incorporate the measured properties of the generated quantum state. For our largest transmission level of 84%, we show a 62% reduction over the optimal classical protocol in the variance in transmission estimation when probing with a bright two-mode squeezed state with -8 dB of intensity-difference squeezing. Given that transmission estimation is an integral part of many sensing protocols, such as plasmonic sensing, spectroscopy, calibration of the quantum efficiency of detectors, etc., the results presented promise to have a significant impact on a number of applications in various fields of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

The Reconstruction Problem Revisited

The role of reconstruction in avoiding oscillations in upwind schemes is reexamined, with the aim of providing simple, concise proofs. In one dimension, it is shown that if the reconstruction is any arbitrary function bounded by neighboring cell averages and increasing within a cell for increasing data, the resulting scheme is monotonicity preserving, even though the reconstructed function may have overshoots and undershoots at the cell edges and is in general not a monotone function. In the special case of linear reconstruction, it is shown that merely bounding the reconstruction between neighboring cell averages is sufficient to obtain a monotonicity preservinc,y scheme. In two dimensions, it is shown that some ID TVD limiters applied in each direction result in schemes that are not positivity preserving, i.e. do not give positive updates when the data are positive. A simple proof is given to show that if the reconstruction inside the cell is bounded by the neighboring cell averages (including corner neighbors), then the scheme is positivity preserving. A new limiter that enforces this condition but is not as dissipative as the Minmod limiter is also presented.

Suresh, Ambaby↗
NASA NTRS1990

Feasibility investigation of general time-domain unsteady aerodynamics of rotors

The feasibility of a general theory for the time-domain unsteady aerodynamics of helicopter rotors is investigated. The wake theory gives a linearized relation between the downwash and the wing bound circulation, in terms of the impulse response obtained directly in the time domain. This approach makes it possible to treat general wake configurations, including discrete wake vorticity with rolled-up and distorted geometry. The investigation establishes the approach for model order reduction; determines when a constrained identification method is needed; verifies the formulation of the theory for rolled-up, distorted trim wake geometry; and verifies the formulation of the theory for wake geometry perturbations. The basic soundness of the approach is demonstrated by the results presented. A research program to complete the development of the method is outlined. The result of this activity will be an approach for analyzing the aeroelastic stability and response of helicopter rotors, while retaining the important influence of the complicated rotor wake configuration.

Johnson, Wayne↗
NASA NTRS1971

A Transformation Approach to Optimal Control Problems with Bounded State Variables

A technique is described and utilized in the study of the solutions to various general problems in optimal control theory, which are converted in to Lagrange problems in the calculus of variations. This is accomplished by mapping certain properties in Euclidean space onto closed control and state regions. Nonlinear control problems with a unit m cube as control region and unit n cube as state region are considered.

Hanafy, Lawrence Hanafy↗
DOE OSTI2023

Electronic structure of Li 1,2,3 +,0,– and nature of the bonding in Li 2,3 +,0,–

Abstract The current study of the small lithium molecules Li 2 +,0,− and Li 3 +,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li 2,3 +,0,− molecules as well as the Li − anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li 3 + and Li 2 + ions being the most strongly bound, followed by Li 3 − , Li 2 , Li 2 − and Li 3 . The minimum energy structures of Li 3 +,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li 2 . The interstitial orbitals found in the Li 3 +,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.

Chemistry↗
DOE OSTI2020

Investigation of Indigoidine Synthetase Reveals a Conserved Active-Site Base Residue of Nonribosomal Peptide Synthetase Oxidases

Nonribosomal peptide synthetase (NRPS) oxidase (Ox) domains oxidize protein-bound intermediates to install crucial structural motifs in bioactive natural products. The mechanism of this domain remains elusive. Here, by studying indigoidine synthetase, a single-module NRPS involved in the biosynthesis of indigoidine and several other bacterial secondary metabolites, we demonstrate that its Ox domain utilizes an active-site base residue, tyrosine 665, to deprotonate a protein-bound l-glutaminyl residue. In this work, we further validate the generality of this active-site residue among NRPS Ox domains. These findings not only resolve the biosynthetic pathway mediated by indigoidine synthetase but enable mechanistic insight into NRPS Ox domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗