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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Vortex development on slender missiles at supersonic speeds

A theoretical and experimental effort has been made to develop a vortex-prediction capability on circular and noncircular missiles at supersonic speeds. Predicted vortex patterns are computed by two linear-theory computer codes. One calculates the strengths and initial locations of the vortices, and the other calculates their trajectories. A short color motion picture has been produced from the calculations to illustrate the predicted vortex patterns on a typical missile. Experimental vapor-screen photographs are presented to show the longitudinal development of the vortices on a fin-control missile. Comparisons are made between these data and the predicted vortices to assess the accuracy of the theory. The theory appears to be fairly accurate in predicting the number, locations, and relative strengths of individual vortices which develop over the missile, but cannot predict vortex sheets or diffuse vorticity whenever they occur.

Allen, J. M.↗
NASA NTRS1987

Aspects of supercritical wing theory

Concepts and techniques that have proved successful in the computational theory of shockless airfoils are examined. Shockless airfoils have been used in the design of supercritical wings for fuel-efficient aircraft. In transonic aerodynamics, it is has been found that test data agree well with the best results obtained from CFD. This is particularly true for two-dimensional flow, where accurate experiments are difficult to perform and numerical calculations are relatively easy. However, it is important to choose reasonable models in setting up the computations. Particular attention is given to the formulation of the relevant differential equations in ways that have been found to be satisfactory in practice.

Garabedian, P. R.↗
NASA NTRS1992

In-flight surface-flow measurements on a subsonic transport high-lift flap system

As part of a multiphased program for subsonic transport high-lift flight research, flight tests were conducted on the Transport Systems Research Vehicle (B737-100 aircraft) at the NASA Langley Research Center, to obtain detailed flow characteristics of the high-lift flap system for correlation with computational and wind-tunnel investigations. Pressure distributions, skin friction, and flow-visualization measurements were made on a triple-slotted flap system for a range of flap deflections, chord Reynolds numbers (10 to 21 million), and Mach numbers (0.16 to 0.36). Experimental test results are given for representative flap settings indicating flow separation on the fore-flap element for the largest flap deflection. Comparisons of the in-flight flow measurements were made with predictions from available viscous multielement computational methods modified with simple-sweep theory. Computational results overpredicted the experimentally measured pressures, particularly in the case involving separation of the fore lap, indicating the need for better modeling of confluent boundary layers and three-dimensional sweep effects.

Yip, Long P.↗
NASA NTRS1981

An asymptotic unsteady lifting-line theory with energetics and optimum motion of thrust-producing lifting surfaces

A low frequency unsteady lifting-line theory is developed for a harmonically oscillating wing of large aspect ratio. The wing is assumed to be chordwise rigid but completely flexible in the span direction. The theory is developed by use of the method of matched asymptotic expansions which reduces the problem from a singular integral equation to quadrature. The wing displacements are prescribed and the pressure field, airloads, and unsteady induced downwash are obtained in closed form. The influence of reduced frequency, aspect ratio, planform shape, and mode of oscillation on wing aerodynamics is demonstrated through numerical examples. Compared with lifting-surface theory, computation time is reduced significantly. Using the present theory, the energetic quantities associated with the propulsive performance of a finite wing oscillating in combined pitch and heave are obtained in closed form. Numerical examples are presented for an elliptic wing.

Ahmadi, A. R.↗
NASA NTRS1993

Generation and exploration of aggregation abstractions for scheduling and resource allocation

This paper presents research on the abstraction of computational theories for scheduling and resource allocation. The paper describes both theory and methods for the automated generation of aggregation abstractions and approximations in which detailed resource allocation constraints are replaced by constraints between aggregate demand and capacity. The interaction of aggregation abstraction generation with the more thoroughly investigated abstractions of weakening operator preconditions is briefly discussed. The purpose of generating abstract theories for aggregated demand and resources includes: answering queries about aggregate properties, such as gross feasibility; reducing computational costs by using the solution of aggregate problems to guide the solution of detailed problems; facilitating reformulating theories to approximate problems for which there are efficient problem-solving methods; and reducing computational costs of scheduling by providing more opportunities for variable and value-ordering heuristics to be effective. Experiments are being developed to characterize the properties of aggregations that make them cost effective. Both abstract and concrete theories are represented in a variant of first-order predicate calculus, which is a parameterized multi-sorted logic that facilitates specification of large problems. A particular problem is conceptually represented as a set of ground sentences that is consistent with a quantified theory.

Lowry, Michael R.↗
NASA NTRS1973

An evaluation of a constrained test method for obtaining free body responses

A method for obtaining free body responses from dynamic tests on a constrained structure is investigated for practical feasibility. The method is based on the principle that a constrained structure can be considered to be a free body acted upon by multiple forces which include the forces of constraint. By measuring these forces and by exciting the structure so as to develop linearly independent sets of forces, the response of the free body to one force at a time can be computed. Techniques for producing these independent forces are discussed. The development of the theory, computer simulations of tests of representative aerospace vehicles (including experimental error), and a description and listing of the computer programs developed are included. The procedure appears to be a practical method for obtaining in-flight characteristics of such vehicles.

Berman, A.↗
NASA NTRS1992

Generation and Exploitation of Aggregation Abstractions for Scheduling and Resource Allocation

Our research is investigating abstraction of computational theories for scheduling and resource allocation. These theories are represented in a variant of first order predicate calculus, parameterized multisorted logic, that facilitates specification of large problems. A particular problem is conceptually stated as a set of ground sentences that are consistent with a quantified theory. We are mainly investigating the automated generation of aggregation abstractions and approximations in which detailed resource allocation constraints are replaced by constraints between aggregate demand and capacity. We are also investigating the interaction of aggregation abstractions with the more thoroughly investigated abstractions of weakening operator preconditions. The purpose of the theories for aggregated demand/capacity is threefold: first, to answer queries about aggregate properties, such as gross feasibility; second, to reduce computational costs by using the solution of aggregate problems to guide the solution of detailed problems; and third, to facilitate reformulating theories to approximate problems for which there are efficient problem solving methods. We also describe novel methods for exploiting aggregation abstractions.

Linden, Theodore A.↗
NASA NTRS1989

Queuing theory models for computer networks

A set of simple queuing theory models which can model the average response of a network of computers to a given traffic load has been implemented using a spreadsheet. The impact of variations in traffic patterns and intensities, channel capacities, and message protocols can be assessed using them because of the lack of fine detail in the network traffic rates, traffic patterns, and the hardware used to implement the networks. A sample use of the models applied to a realistic problem is included in appendix A. Appendix B provides a glossary of terms used in this paper. This Ames Research Center computer communication network is an evolving network of local area networks (LANs) connected via gateways and high-speed backbone communication channels. Intelligent planning of expansion and improvement requires understanding the behavior of the individual LANs as well as the collection of networks as a whole.

Galant, David C.↗
NASA NTRS1985

Unsteady lifting-line theory as a singular-perturbation problem

Unsteady lifting-line theory is developed for a wing of large aspect ratio oscillating at low frequency in inviscid incompressible flow. The wing is assumed to have a rigid chord but a flexible span. Use of the method of matched asymptotic expansions reduces the problem from a singular integral equation to quadrature. The pressure field and airloads, for a prescribed wing shape and motion, are obtained in closed form as expansions in inverse aspect ratio. A rigorous definition of unsteady induced downwash is also obtained. Numerical calculations are presented for an elliptic wing in pitch and heave; compared with numerical lifting-surface theory, computation time is reduced significantly. The present work also identifies and resolves errors in the unsteady lifting line theory of James (1975), and points out a limitation in that of Van Holten (1975, 1976, 1977).

Ahmadi, A.↗
NASA NTRS1990

Computation of the unsteady facilitated transport of oxygen in hemoglobin

The transport of a reacting permeant diffusing through a thin membrane is extended to more realistic dissociation models. A new nonlinear analysis of the reaction-diffusion equations, using implicit finite-difference methods and direct block solvers, is used to study the limits of linearized and equilibrium theories. Computed curves of molecular oxygen permeating through hemoglobin solution are used to illustrate higher-order reaction models, the effect of concentration boundary layers at the membrane interfaces, and the transient buildup of oxygen flux.

Davis, Sanford↗
DOE OSTI2024

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction

Accurate determination of the electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing electron correlation, particularly in predicting band gaps. We introduce a systematic methodology to enhance the accuracy of diffusion Monte Carlo (DMC) simulations for both ground and excited states, focusing on LiCoO 2 as a case study. By employing a selected configuration interaction (sCI) approach, we demonstrate the capability to optimize wavefunctions beyond the constraints of single-reference DFT+U trial wavefunctions. Here, we show that the sCI framework enables accurate prediction of band gaps in LiCoO 2 , closely aligning with experimental values and substantially improving traditional computational methods. The study uncovers a nuanced mixed state of t 2g and e g orbitals at the band edges that is not captured by conventional single-reference methods, further elucidating the limitations of PBE+U in describing d-d excitations. Our findings advocate for the adoption of beyond-DFT methodologies, such as sCI, to capture the essential physics of excited-state wavefunctions in strongly correlated materials. The improved accuracy in band gap predictions and the ability to generate more reliable trial wavefunctions for DMC calculations underscore the potential of this approach for broader applications in the study of correlated oxides. This work not only provides a pathway for more accurate simulations of electronic structures in complex materials but also suggests a framework for future investigations of the excited states of other challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Discontinuity in RG flows across dimensions: entanglement, anomaly coefficients and geometry

We study the entanglement entropy associated with a holographic RG flow from AdS 7 to AdS 4 × $\mathbb{H}$ 3 , where $\mathbb{H}$ 3 is a 3-dimensional hyperbolic manifold with curvature κ. The dual six-dimensional RG flow is disconnected from Lorentz-invariant flows. In this context we address various notions of central charges and identify a monotonic candidate c-function that captures IR aspects of the flow. The UV behavior of the holographic entanglement entropy and, in particular its universal term, display an interesting dependence on the curvature, κ. We then contrast our holographic results with existing field theory computations in six dimensions and find a series of new corrections in curvature to the universal term in the entanglement entropy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Determining the Ensemble N -Representability of Reduced Density Matrices

The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy that embeds an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both simple models as well as molecular systems at finite temperature, demonstrating its robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture Change

We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola’s superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593−1604 (2019)]. The SAP-X2C approach retains the low cost and technical simplicity of the popular 1-electron X2C (1eX2C) predecessor but is significantly more accurate and has a well-defined thermodynamic limit, making it applicable to extended systems (such as large molecules and periodic crystals). The assessment of the SAP-X2C-based Hartree−Fock total and spinor energies, spin−orbit splittings, equilibrium bond distances, and harmonic vibrational frequencies suggests that SAP-X2C is similar to the more complex atomic meanfield (AMF) X2C counterparts in its ability to approximate the 4-component Dirac−Hartree−Fock reference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
DOE OSTI2025

Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on the kagome metal CsV_{3}Sb_{5} revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of this interaction and its connection to superconductivity remain to be established. Here, employing the state-of-the-art ab initio many-body perturbation theory computation, we present direct evidence that electron-phonon (e-ph) coupling induces the multimodal photoemission kinks in CsV_{3}Sb_{5}, and profoundly, drives the nodeless s-wave superconductivity, showcasing the diverse manifestations of the e-ph coupling. Our calculations well capture the experimentally measured kinks and their fine structures, and reveal that vibrations from different atomic species dictate the multimodal behavior. Results from anisotropic GW-Eliashberg equations predict a phonon-mediated superconductivity with nodeless s-wave gaps, in excellent agreement with various ARPES and scanning tunneling spectroscopy measurements. Despite the universal origin of the e-ph coupling, the contributions of several characteristic phonon vibrations vary in different phenomena, highlighting a versatile role of e-ph coupling in shaping the low-energy excitations of kagome metals.

Electron-phonon coupling↗
DOE OSTI2024

Nanoconfined Interfaces for Highly Selective Separation of Critical Rare Earth Elements

Industrial demand for rare earth elements (REEs) has surged over the past three decades due to their unique properties that support sustainable energy and new technologies. Separating individual REEs is challenging and hazardous, typically done through liquid-liquid extraction. There is an urgent need for environmentally friendly and efficient separation technologies for REEs. Porous materials offer promising advances for sustainable REE separation via ion-selective capture. We hypothesize that REE separation can be efficiently achieved in reactive nanopores, such as Zr(IV) and Cr(III) metal-organic frameworks (MOFs), through surface functionalization. By integrating material synthesis, interfacial chemistry experiments, theory, computation, and machine learning, we gained insights into the chemical factors controlling REE speciation and their competitive adsorption on MOFs. Our findings show that these materials’ selectivity can be tuned by surface functionalization. The machine learning component addressed ion-specific diffusion based on MOF topology and chemistry.

36 MATERIALS SCIENCE↗