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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Slater transition methods for core-level electron binding energies

Methods for computing core-level ionization energies using self-consistent field (SCF) calculations are evaluated and benchmarked. These include a “full core hole” (or “ΔSCF”) approach that fully accounts for orbital relaxation upon ionization, but also methods based on Slater’s transition concept in which the binding energy is estimated from an orbital energy level that is obtained from a fractional-occupancy SCF calculation. A generalization that uses two different fractional-occupancy SCF calculations is also considered. The best of the Slater-type methods afford mean errors of 0.3–0.4 eV with respect to experiment for a dataset of K-shell ionization energies, a level of accuracy that is competitive with more expensive many-body techniques. An empirical shifting procedure with one adjustable parameter reduces the average error below 0.2 eV. Here, this shifted Slater transition method is a simple and practical way to compute core-level binding energies using only initial-state Kohn–Sham eigenvalues. It requires no more computational effort than ΔSCF and may be especially useful for simulating transient x-ray experiments where core-level spectroscopy is used to probe an excited electronic state, for which the ΔSCF approach requires a tedious state-by-state calculation of the spectrum. As an example, we use Slater-type methods to model x-ray emission spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Computational Fluid Dynamics (CFD) Simulation of Hypersonic Turbine-Based Combined-Cycle (TBCC) Inlet Mode Transition

Methods of computational fluid dynamics were applied to simulate the aerodynamics within the turbine flowpath of a turbine-based combined-cycle propulsion system during inlet mode transition at Mach 4. Inlet mode transition involved the rotation of a splitter cowl to close the turbine flowpath to allow the full operation of a parallel dual-mode ramjet/scramjet flowpath. Steady-state simulations were performed at splitter cowl positions of 0deg, -2deg, -4deg, and -5.7deg, at which the turbine flowpath was closed half way. The simulations satisfied one objective of providing a greater understanding of the flow during inlet mode transition. Comparisons of the simulation results with wind-tunnel test data addressed another objective of assessing the applicability of the simulation methods for simulating inlet mode transition. The simulations showed that inlet mode transition could occur in a stable manner and that accurate modeling of the interactions among the shock waves, boundary layers, and porous bleed regions was critical for evaluating the inlet static and total pressures, bleed flow rates, and bleed plenum pressures. The simulations compared well with some of the wind-tunnel data, but uncertainties in both the windtunnel data and simulations prevented a formal evaluation of the accuracy of the simulation methods.

Slater, John W.↗
NASA NTRS2023

A Simple Boundary-Layer Transition Detection Method Using Mean Static Pressure Measurements

A simple method for detecting boundary-layer transition using only mean static pressure port data is presented. The method can be applied to most existing models with pressure taps, and only requires that a fine angle-of-attack sweep be performed. A small but abrupt change in the static pressure is visible when the transition front passes over the pressure tap. Results from a recent Juncture Flow test entry are used to illustrate the technique. Infrared thermography measurements of the transition front compare very well to the transition locations obtained from the static pressure ports. Some differences in behavior occur depending on the dominant transition mechanism. While the technique is somewhat qualitative, it can be an excellent tool for estimating the transition location when other tools are not readily available. Given the simplicity of the technique, and the fact that most wind-tunnel models are already designed with numerous static pressure taps, this method can be applied with very little overhead.

boundary-layer transition↗
NASA NTRS1992

Algorithmic improvements for simulator motion drive

Contemporary simulator motion drive algorithms typically are designed in an analog (continuous) environment, but are implemented in a digital (discrete) environment. The intended continuous system, specified as frequency domain (Laplace transform) transfer functions, may not be represented properly by the algorithms used for digital implementation. The motion drive software in use with the Vertical Motion Simulator at Ames Research Center was investigated recently; the original algorithms (Euler) were changed to a state transition method. Comparison of the frequency responses of the original and new implementations showed that the state transition method more closely approximates the desired analog responses. In addition, test pilots who evaluated both implementations preferred the motions generated with the state transition method over those generated with the Euler integration method.

Laforce, Soren↗
DOE OSTI2019

The method of transition boundary for the solution of diffraction problems

A new method, which enables one to solve some diffraction problems, is put forth. The technique is based on a relation between the diffracted and scattered geometric optics waves at the transition boundaries. The concept of initial waves is also used instead of the incident field. The general algorithm of the method is outlined and applied to the diffraction problems of waves by perfect electric conductor half-screen, resistive half-plane and impedance sheet junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The Opus radiative opacity code, a new implementation of the super-transition array method

This report describes the development of our new radiative opacity code Opus, submitted as part of a 2020 Level 2 milestone requirement. This code aims to incorporate the capabilities in existing but separate opacity codes previously developed at LLNL (Opal, Topaz, and Tycho). The first phase in the development, which was to implement the super-transition (STA) method of Bar-Shalom and co-workers is now completed. In this work, we describe the underlying physics, implementation, usage, and regression testing as well as providing numerical examples for the opacity tables of boron, chromium, iron, and nickel. The latter are benchmarked against the LLNL legacy STA code Tycho, with an average absolute relative difference of ~1.5 and 0.5% for Planck and Rosseland opacity means, respectively. The cases where differences are larger are well understood in terms of numerical instabilities near discontinuities of the average degree of ionization inherent to the assumed opacity/equation-of-state model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1986

Advanced boundary layer transition measurement methods for flight applications

In modern laminar flow flight research, it is important to understand the specific cause(s) of laminar to turbulent boundary-layer transition. Such information is crucial to the exploration of the limits of practical application of laminar flow for drag reduction on aircraft. The transition modes of interest in current flight investigations include the viscous Tollmien-Schlichting instability, the inflectional instability at laminar separation, and the crossflow inflectional instability, as well as others. This paper presents the results to date of research on advanced devices and methods used for the study of laminar boundary-layer transition phenomena in the flight environment. Recent advancements in the development of arrayed hot-film devices and of a new flow visualization method are discussed. Arrayed hot-film devices have been designed to detect the presence of laminar separation, and of crossflow vorticity. The advanced flow visualization method utilizes color changes in liquid-crystal coatings to detect boundary-layer transition at high altitude flight conditions. Flight and wind tunnel data are presented to illustrate the design and operation of these advanced methods. These new research tools provide information on disturbance growth and transition mode which is essential to furthering our understanding of practical design limits for applications of laminar flow technology.

Holmes, B. J.↗
NASA NTRSDate not supplied

Turbulence, Transition, and Numerical Method Technologies

The close collaboration in the validation experimentation effort was excellent, the complementary research efforts related tofundamental numerical model development, and the activities related to effective HPC utilization on near term architectures that are coming down the pipeline were exactly what NASA should be doing. Even though the TQR panel cannot say that the success criteria were fully met, we do feel that the research funded by TTT/RCA was successful and useful in determining the next suite of CFD validation tests and the problematic flow conditions that continue to be difficult to predict using our current suite of computational tools. Given the TQR Panel’s review criteria: 1. The deliverables meet the technical requirements; 2.The appropriate technical approaches were followed in producing the deliverables; and 3. All technical caveats and concerns have been identified and the deliverables: a.Development of more accurate physics-based methods (e.g., higher moment closure); b. Large eddy simulation (LES); c. Advanced numerical methods; d. Transition prediction and modeling; e.Validation experiments; f. Multidisciplinary analysis and design (high fidelity). TQR panel feels that the technical processes were all completed and that the review criteria and all the deliverables were met. Thus, the Milestone TACP-2016-001 has been completed.

Mujeeb R Malik↗
NASA NTRS1986

Feasibility study of optical boundary layer transition detection method

A high sensitivity differential interferometer was developed to locate the region where the boundary layer flow undergoes transition from laminar to turbulent. Two laboratory experimental configurations were used to evaluate the performance of the interferometer: open shear layer, and low speed wind tunnel turbulent spot configuration. In each experiment, small temperature fluctuations were introduced as the signal source. Simultaneous cold wire measurements were compared with the interferometer data. The comparison shows that the interferometer is sensitive to very weak phase variations in the order of 0.001 the laser wavelength. An attempt to detect boundary layer transition over a flat plate at NASA-Langley Unitary Supersonic Wind Tunnel using the interferometer system was performed. The phase variations during boundary layer transition in the supersonic wind tunnel were beyond the minimum signal-to-noise level of the instrument.

Azzazy, M.↗
DOE OSTI2023

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achieve chemical accuracy, albeit at O(N7) computational cost. In addition, a hierarchy of density functional approximations of increasing formal sophistication, known as Jacob’s ladder, has been shown to systematically reduce average errors over large datasets representing weakly correlated chemistry. However, the accuracy of such computational models is less clear in the increasingly important frontiers of chemical space including transition metals and f-block compounds, in which strong correlation can play an important role in reactivity. A stochastic method, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), has been shown to be capable of producing chemically accurate predictions even for challenging molecular systems beyond the main group, with relatively low O(N3 − N4) cost and near-perfect parallel efficiency. Herein, we present our perspectives on the past, present, and future of the ph-AFQMC method. We focus on its potential in transition metal quantum chemistry to be a highly accurate, systematically improvable method that can reliably probe strongly correlated systems in biology and chemical catalysis and provide reference thermochemical values (for future development of density functionals or interatomic potentials) when experiments are either noisy or absent. Finally, we discuss the present limitations of the method and where we expect near-term development to be most fruitful.

Chemistry↗
NASA NTRS1987

The laminar separation sensor - An advanced transition measurement method for use in wind tunnels and flight

Wind tunnel and flight tests have recently been conducted by the NASA Langley Research Center to explore the ability of laminar separation hot-film sensors to identify the presence of laminar separation as the principal mode of instability amplification leading to transition. This paper describes the different sensor configurations evaluated during the course of testing and presents results from the flight and wind tunnel evaluations. Plans for the next generation of sensors are briefly discussed.

Manuel, G. S.↗
NASA NTRS1988

Effect of Transition Aerodynamics on Aeroassist Flight Experiment Trajectories

Various transition methods are used here to study the viscous effects encountered in low density, hypersonic flight, through the transition from free molecular to continuum flow. Methods utilizing Viking data, Shuttle Orbiter data, a Potter number parameter, and a Shock Reynolds number were implemented in the Program to Optimize Simulated Trajectories (POST). Simulations of the Aeroassist Flight Experiment (AFE) using open loop guidance were used to assess the aerodynamic performance of the vehicle. A bank angle was found for each transition method that would result in a 200 nautical-mile apogee. Once this was done, the open loop guidance was replaced by the proposed guidance algorithm for the AFE. Simulations were again conducted using that guidance and the different transitions for comparison. For the gains used, the guidance system showed some sensitivity in apogee altitude to the transition method assumed, but the guidance was able to successfully complete the mission.

Minier, Elizabeth A.↗
DOE OSTI2019

α-Weighted Transition Rate Matrix Method

A more direct approach in calculating the Transition Rate Matrix Method operators and the significance of this method are presented. Consequences of using α-spectrum as the Transition Rate Matrix Method weighting function instead of the κ-spectrum are investigated. A prompt supercritical infinite medium multigroup system is considered. Results on continuous problem using OpenMC will be provided in the full paper.

Variansyah, I.↗