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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

The Density Matrix of H20 - N2 In the Coordinate Representation: A Monte Carlo Calculation of the Far-Wing Line Shape

The far-wing line shape theory within the binary collision and quasistatic framework has been developed using the coordinate representation. Within this formalism, the main computational task is the evaluation of multidimensional integrals whose variables are the orientational angles needed to specify the initial and final positions of the system during transition processes. Using standard methods, one is able to evaluate the 7-dimensional integrations required for linear molecular systems, or the 7-dimensional integrations for more complicated asymmetric-top (or symmetric-top) molecular systems whose interaction potential contains cyclic coordinates. In order to obviate this latter restriction on the form of the interaction potential, a Monte Carlo method is used to evaluate the 9-dimensional integrations required for systems consisting of one asymmetric-top (or symmetric-top) and one linear molecule, such as H20-N2. Combined with techniques developed previously to deal with sophisticated potential models, one is able to implement realistic potentials for these systems and derive accurate, converged results for the far-wing line shapes and the corresponding absorption coefficients. Conversely, comparison of the far-wing absorption with experimental data can serve as a sensitive diagnostic tool in order to obtain detailed information on the short-range anisotropic dependence of interaction potentials.

Ma, Q.↗
NASA NTRS2000

Software Released by LEWICE 2.0 Ice Accretion Software Development Project

Computational icing simulation methods are making the transition from the realm of research to commonplace use in design and certification. As such, standards of software management, design, validation, and documentation must be adjusted to accommodate the increased expectations of the user community with respect to accuracy, reliability, capability, and usability. With this in mind, in collaboration with Glenn's Engineering Design and Analysis Division, the Icing Branch of the NASA Glenn Research Center at Lewis Field began a software improvement project focused on the two-dimensional ice accretion simulation tool LEWICE. This project is serving as an introduction to the concepts of software management and is intended to serve as a pilot project for future icing simulation code development. The LEWICE 2.0 Software Development Project consisted of two major elements: software management and software validation. The software management element consisted of identifying features of well-designed and well-managed software that are appropriate for an analytical prediction tool such as LEWICE and applying them to a revised version of the code. This element included tasks such as identification of software requirements, development and implementation of coding standards, and implementation of software revision control practices. With the application of these techniques, the LEWICE ice accretion code became a more stable and reliable software product. In addition, the lessons learned about software development and maintenance can be factored into future software projects at the outset. The software validation activity was an integral part of our effort to make LEWICE a more accurate and reliable analysis tool. Because of the efforts taken to extensively validate this software, LEWICE 2.0 is more robust than previous releases and can reproduce results accurately across several computing platforms. It also differs from previous versions in the extensive quantitative comparisons of its results with a data base of ice shapes that were generated in Glenn's Icing Research Tunnel. The results of the shape comparisons were analyzed to determine the range of meteorological conditions under which LEWICE 2.0 is within the repeatability found for ice shapes obtained from experiments. These comparisons show that the average variation of LEWICE 2.0 from experimental data is 7.2 percent, whereas the overall variability of the experimental data is 2.5 percent. The LEWICE 2.0 Software Development Project resulted in the release, at the recent Icing Branch LEWICE Workshop, of a more useful and robust analysis tool than was previously available to the icing community. The lessons learned from this project will be applied to the Icing Branch s future software development efforts.

Potapczuk, Mark G.↗
DOE OSTI2024

Measurement of the Pion Exclusive Electro-Production Cross-Section in the E12-19-006 Experiment in Hall-C at Jefferson Lab

One of the most effective methods for exploring the transition from hadronic degrees of freedom to quark-gluon degrees of freedom in Quantum Chromodynamics (QCD) is through the investigation of \exclusive" pion and kaon electro-production reactions at various Q2 and ?t values. The E12-19-006 experiment is conducted within the confi?nes of experimental Hall C at the Thomas Jefferson National Accelerator Facility, USA, for such studies. The primary aim of the experiment is to ?first enhance our comprehension of the pion electro-production cross-section and its form factor at Q2 = 0.38 and 0.42 GeV2. This is the fi?rst run period of the E12-19-006 experiment which ran in summer 2019. A more profound understanding of the pion electro-production reaction, 1H(e,e'?+)n, at low Q2 is deemed essential to employ this electro-production reaction (an indirect technique) for the high Q2 studies, thereby delving deeper into the realm of QCD. Consequently, this dissertation presents a thorough analysis of the experimental data acquired in the ?first run period of the E12-19-006 experiment. In pursuit of precision, a series of systematic studies (target boiling correction study, the elastic reaction cross-section measurements, study for determining vari- ous kinematics o?sets, etc.) are conducted to discern the accuracy of the analyzed data, a prerequisite for the use of Rosenbluth separation technique to separate the pion electro-production cross-section terms in t bins. The separated pion electro-production cross-section through the Rosenbluth separation technique is then used to extract the pion electromagnetic form factor. In this dissertation, the pion electro-production cross-section is carefully dissected into its four constituent components: longitudinal (?L), transverse (?T ), longitudinal-transverse (?LT ), and transverse-transverse (?TT ), using the full version of Rosenbluth separation technique for the Q2 = 0.38 GeV2. The technique is simultaneously fi?tted to the unseparated pion electro-production cross-sections at the three values of polarization of the virtual photon (?), i.e., ? = 0.286, 0.629 and 0.781. An iterative process is applied to re?ne the parameters of the model cross-sections until the yield ratio of experimental and Monte Carlo simulation converges. In this study, 21 iterations are conducted to re?ne the model cross-section parameters. The fi?nal pion electro-production cross-section terms are then determined for 7 t bins using the optimized parameters of the model cross-sections.

Kumar, Vijay↗
NASA NTRS2002

Boundary Layer Transition on Slender Cones in Conventional and Low Disturbance Mach 6 Wind Tunnels

An experimental investigation was conducted on a 5-degree half-angle cone and a 5-degree half-angle flared cone in a conventional Mach 6 wind tunnel to examine the effects of facility noise on boundary layer transition. The influence of tunnel noise was inferred by comparing transition onset locations determined from the present test to that previously obtained in a Mach 6 low disturbance quiet tunnel. Together, the two sets of experiments are believed to represent the first direct comparison of transition onset between a conventional and a low disturbance wind tunnel using a common test model and transition detection technique. In the present conventional hypersonic tunnel experiment, separate measurements of heat transfer and adiabatic wall temperatures were obtained on the conical models at small angles of attack over a range of Reynolds numbers, which resulted in laminar, transitional, and turbulent flow. Smooth model turbulent heating distributions are compared to that obtained with transition forced via discrete surface roughness. The model nosetip radius was varied to examine the effects of bluntness on transition onset. Despite wall to total temperature differences between the transient heating measurements and the adiabatic wall temperature measurement, the two methods for determining sharp cone transition onset generally yielded equivalent locations. In the 'noisy' mode of the hypersonic low disturbance tunnel, transition onset occurred earlier than that measured in the conventional hypersonic tunnel, suggesting higher levels of freestream acoustic radiation relative to the conventional tunnel. At comparable freestream conditions, the transition onset Reynolds number under low disturbance conditions was a factor of 1.3 greater than that measured on flared cone in the LaRC conventional hypersonic tunnel and a factor of 1.6 greater that the flared cone run in the low disturbance tunnel run 'noisy'. Navier-Stokes mean flow computations and linear stability analysis were conducted to assess the experimental results and have indicated N factors associated with sharp flared cone transition onset to be approximately a factor of 2 lower than that inferred from the corresponding low disturbance tunnel measurements.

Horvath, Thomas J.↗
NASA NTRS1974

Inelastic scattering in atom-diatomic molecule collisions. I - Rotational transitions in the sudden approximation

The impact parameter method and the sudden approximation are applied to determine the total probability of inelastic rotational transitions arising from a collision of an atom and a homonuclear diatomic molecule at large impact parameters. An analytical approximation to this probability is found for conditions where the electron exchange or overlap forces dominate the scattering. An approximate upper bound to the range of impact parameters for which rotational scattering can be important is determined. In addition, an estimate of the total inelastic cross section is found at conditions for which a statistical model describes the scattering well. The results of this analysis are applied to Ar-O2 collisions and may be readily applied to other combinations of atoms and molecules.

Stallcop, J. R.↗
DOE OSTI2025

Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Accurate rate constants are crucial for understanding and optimizing catalytic reactions mediated by enzymes, metalloproteins, and heterogeneous catalysts. These systems frequently present a dual computational challenge. Multiconfigurational reaction sites require multireference techniques for the accurate treatment of the electronic structure, and high activation barriers prevent efficient sampling of unbiased reactive transitions. In this work, we combine multiconfiguration pair-density functional theory (MC-PDFT) as an accurate and efficient multireference electronic structure method with on-the-fly probability-enhanced sampling flooding (OPESf) as an enhanced sampling method capable of accelerating reactive transitions. We demonstrate the approach on the Diels–Alder [4+2] cycloaddition between cis-butadiene and ethene as a reaction characterized by a large activation barrier and multireference character. MC-PDFT–OPESf provides reaction rates in agreement with experiments at a fraction of the computational cost required by conventional unbiased ab initio calculations. Here, we propose MC-PDFT–OPESf as an efficient approach for computing kinetics in strongly correlated molecular systems.

Chemical calculations↗
DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗
NASA NTRS2015

Utilizing Direct Numerical Simulations of Transition and Turbulence in Design Optimization

Design optimization methods that use the Reynolds-averaged Navier-Stokes equations with the associated turbulence and transition models, or other model-based forms of the governing equations, may result in aerodynamic designs with actual performance levels that are noticeably different from the expected values because of the complexity of modeling turbulence/transition accurately in certain flows. Flow phenomena such as wake-blade interaction and trailing edge vortex shedding in turbines and compressors (examples of such flows) may require a computational approach that is free of transition/turbulence models, such as direct numerical simulations (DNS), for the underlying physics to be computed accurately. Here we explore the possibility of utilizing DNS data in designing a turbine blade section. The ultimate objective is to substantially reduce differences between predicted performance metrics and those obtained in reality. The redesign of a typical low-pressure turbine blade section with the goal of reducing total pressure loss in the row is provided as an example. The basic ideas presented here are of course just as applicable elsewhere in aerodynamic shape optimization as long as the computational costs are not excessive.

Direct numerical simulations of transition and tur↗
DOE OSTI2025

Quantum geometry embedded in unitarity of evolution: Revealing its impacts as geometric oscillation and dephasing in spin resonance and crystal bands

Quantum Hall effects provide intuitive ways of revealing the topology in crystals, i.e., each quantized “step” represents a distinct topological state. Here, we seek a counterpart for “visualizing” quantum geometry, which is a broader concept. Here we show how geometry emerges in quantum as an intrinsic consequence of unitary evolution, composing a framework compatible with quantum metric and independent of specific details or approximations, suggesting quantum geometry may have widespread applicability. Indeed, we exemplify geometric observables, such as oscillation, dephasing, in magnetic resonance or band driving scenarios. Anomalies, supported by both analytic and numerical solutions, underscore the advantages of adopting a geometric perspective, potentially yielding distinguishable experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Molecular Processes in Comets

The research focused on molecular hydrogen and its response to ultraviolet radiation, photoelectron impact excitation and X-ray radiation and on the interpretation of the ultraviolet spectra of the Jupiter dayglow and auroras. A systematic effort was made to obtain reliable rate coefficients for rovibrational energy transfer of H2, particularly in collisions with hydrogen atoms. We carried out elaborate quantum-mechanical calculations of the scattering of H and H2 on what had been characterized as a reliable potential energy surface of the H3 molecular system. These calculations took into account reactive channels and rate coefficients for ortho-para transitions were obtained. Quantal calculations are too complex to be applied to all the possible rovibrational transitions and we turned to a semi-classical method. With it we calculated rate coefficients for transitions, reactive and non-reactive, for all the rovibrational levels. We carried out the calculations for three of the available H3 potential energy surfaces. We discovered an unexpected sensitivity of the rate coefficients for the non-reactive channels to the potential energy surface. This discovery stimulated more thorough investigations of the potential energy surface elsewhere and to the construction of a new surface. We have used it in further semi-classical calculations in work that will shortly be 2 completed and which, together with new quantum-mechanical calculations should comprise a set of reliable rate coefficients that can be used in discussions of H2 on the Jovian planets. We carried out a detailed study of the Jovian ultraviolet dayglow. There has been a long-running argument about the dayglow on Jupiter. There are two sources of excitation: fluorescence and photoelectron impact excitation. It had been argued that a third source "the electron glow" was needed to bring theory and observation into agreement. We believe we have shown conclusively that the third source is unnecessary. We have achieved a close quantitative agreement between the predicted spectrum arising from fluorescence and photoelectrons and the measured spectrum. We also demonstrated a method by which the presence of HD could be established observationary. Similar calculations were carried out of the ultraviolet spectra of the Jovian auroras. We again found close agreement. Indeed, the agreement was so detailed we were able to derive the temperature of the atmosphere. We found, contrary to the standard model of the time, a high temperature between 400 K and 600 K and established the presence of a significant temperature gradient. A large temperature gradient was indeed found by direct sampling with the Jupiter probe.

Dalgarno, A.↗
NASA NTRS1993

Numerical investigation of complex, transitional, and chemically reacting flows

This document is divided into two parts. Part A, on turbulent transport of chemical species in compressible reacting flows, includes the following topics: mixing of chemical species in reacting flows; chemically reacting turbulent flows; turbulent mixing of chemical species in reacting flows, which includes large eddy mixing, turbulent mixing, and molecular mixing; multiple time scale turbulence equations; species conservation equations for reacting flows; and a finite volume numerical method. Part B, on unsteady transitional flows over forced oscillatory surfaces, discusses unsteady transitional flow equations with moving boundaries and the application of the finite volume numerical solution method.

Kim, S.-W.↗
NASA NTRS2024

A Summary of the 2023 Joint High-Speed Boundary Layer Transition Workshop

A joint workshop between the Air Force Office of Scientific Research, the Office of Naval Research, and the NASA Hypersonic Technology Project was held in June 2023 on the topic of high-speed boundary-layer transition. The purpose of this workshop was to gather subject matter experts in the areas of supersonic and hypersonic boundary-layer transition in the areas of geometries of interest, computational methods, facilities and diagnostics, flight experiments, flow control, and new approaches and to discuss the current state of the art in the field. As gaps and accomplishments were identified, roadmaps were also created to guide future investments in these areas. The top recommendations are (1) to define relevant common geometries of interest that can be worked by multiple research groups; (2) improve modeling of high-enthalpy flows involving chemistry and ablation, studies of receptivity of freestream disturbances and atmospheric particulates into the boundary layer, surface feature characterization and modeling of changes to geometry; (3) design and determine viable flow control methods; and (4) move towards incorporating boundary layer transition prediction into a standard practice for design of high-speed vehicles. To execute this last recommendation successfully, investments beyond fundamental (basic and early applied) research are needed.

boundary layer transition↗
NASA NTRS1995

Investigation of the collision line broadening problem as applicable to the NASA Optical Plume Anomaly Detection (OPAD) system, phase 1

As a final report for phase 1 of the project, the researchers are submitting to the Tennessee Tech Office of Research the following two papers (reprinted in this report): 'Collision Line Broadening Effects on Spectrometric Data from the Optical Plume Anomaly System (OPAD),' presented at the 30th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 27-29 June 1994, and 'Calculation of Collision Cross Sections for Atomic Line Broadening in the Plume of the Space Shuttle Main Engine (SSME),' presented at the IEEE Southeastcon '95, 26-29 March 1995. These papers fully state the problem and the progress made up to the end of NASA Fiscal Year 1994. The NASA OPAD system was devised to predict concentrations of anomalous species in the plume of the Space Shuttle Main Engine (SSME) through analysis of spectrometric data. The self absorption of the radiation of these plume anomalies is highly dependent on the line shape of the atomic transition of interest. The Collision Line Broadening paper discusses the methods used to predict line shapes of atomic transitions in the environment of a rocket plume. The Voigt profile is used as the line shape factor since both Doppler and collisional line broadening are significant. Methods used to determine the collisional cross sections are discussed and the results are given and compared with experimental data. These collisional cross sections are then incorporated into the current self absorbing radiative model and the predicted spectrum is compared to actual spectral data collected from the Stennis Space Center Diagnostic Test Facility rocket engine. The second paper included in this report investigates an analytical method for determining the cross sections for collision line broadening by molecular perturbers, using effective central force interaction potentials. These cross sections are determined for several atomic species with H2, one of the principal constituents of the SSME plume environment, and compared with experimental data.

Dean, Timothy C.↗
DOE OSTI2024

Analytical ab initio hessian from a deep learning potential for transition state optimization

Identifying transition states—saddle points on the potential energy surface connecting reactant and product minima—is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully differentiable equivariant neural network potential, NewtonNet, on thousands of organic reactions and derive the analytical Hessians. By reducing the computational cost by several orders of magnitude relative to the density functional theory (DFT) ab initio source, we can afford to use the learned Hessians at every step for the saddle point optimizations. We show that the full machine learned (ML) Hessian robustly finds the transition states of 240 unseen organic reactions, even when the quality of the initial guess structures are degraded, while reducing the number of optimization steps to convergence by 2–3× compared to the quasi-Newton DFT and ML methods. All data generation, NewtonNet model, and ML transition state finding methods are available in an automated workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

The art and science of flow control

The ability to actively or passively manipulate a flow field to effect a desired change is of immense technological importance. In this article, methods of control to achieve transition delay, separation postponement, lift enhancement, drag reduction, turbulence augmentation, or noise suppression are considered. Emphasis is placed on external boundary-layer flows although applicability of some of the methods reviewed for internal flows will be mentioned. Attempts will be made to present a unified view of the different methods of control to achieve a variety of end results. Performance penalties associated with a particular method such as cost, complexity, or trade-off will be elaborated.

Gad-El-hak, Mohamed↗
NASA NTRS1980

On the barrier to crystal nucleation in lunar glasses

The paper describes an analytical method for calculating in detail the size distributions of small crystallites and nuclei in supercooled liquids as they are being quenched to form a glass and subsequently reheated above the glass transition to produce crystallization. This method is applied to experiments performed using differential thermal analysis (DTA) to estimate the barriers to crystal nucleation and the cooling rates required to form glasses or bodies with various degrees of crystallinity. DTA data and derived nucleation barriers are reported for anorthite and for the following lunar compositions: 15498, 15418, matrix and intrusion compositions of breccia 15286, Apollo 15 green glass, Luna 24 highland basalt, and 65016.

Yinnon, H.↗
NASA NTRS1992

Three-dimensional compressible stability-transition calculations using the spatial theory

The e(exp n)-method is employed with the spatial amplification theory to compute the onset of transition on a swept wing tested in transonic cryogenic flow conditions. Two separate eigenvalue formulations are used. One uses the saddle-point method and the other assumes that the amplification vector is normal to the leading edge. Comparisons of calculated results with experimental data show that both formulations give similar results and indicate that the wall temperature has a rather strong effect on the value of the n factor.

Niethammer, R.↗
NASA NTRS1990

Self arbitrated VLSI asynchronous sequential circuits

A new class of asynchronous sequential circuits is introduced in this paper. The new design procedures are oriented towards producing asynchronous sequential circuits that are implemented with CMOS VLSI and take advantage of pass transistor technology. The first design algorithm utilizes a standard Single Transition Time (STT) state assignment. The second method introduces a new class of self synchronizing asynchronous circuits which eliminates the need for critical race free state assignments. These circuits arbitrate the transition path action by forcing the circuit to sequence through proper unstable states. These methods result in near minimum hardware since only the transition paths associated with state variable changes need to be implemented with pass transistor networks.

Whitaker, S.↗