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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A direct numerical simulation of Jet A flame kernel quenching

The safe operation of aeronautical engines requires an understanding of flame ignition, propagation and extinction. In this study, direct numerical simulations are performed using a 29 species reduced chemical mechanism for jet fuel surrogate Jet A to understand the flame quenching process. Here, initially laminar spherical flames of varying sizes and equivalence ratios are subject to an identical periodic domain of decaying and isotropic high intensity turbulence with a turbulent Reynolds number of 2400. All cases become quenched, except for the larger kernel with lower Karlovitz number. An analysis of the flame structure shows broadened preheat zone, flame shortening on the product side, differential species diffusion and partial fuel pyrolysis in the fresh mixture. Two extinction mechanisms are identified arising from flame shortening and high flame stretch. Flame shortening occurs due to turbulence-chemistry interactions that resemble the flame–flame interaction in a laminar counterflow reactant-to-reactant configuration, which contorts and breaks up the ignition kernel. Flame stretch is a local effect that attenuates the heat release rate and causes the flame to retreat towards the product mixtures, similar to what has been observed for reactant-to-product laminar counterflow flames. Chemical explosive mode analysis was also performed to quantify the flame structure and local combustion mode. The diffusion–reaction balance in pinched-off flame islands favors extinction of these smaller structures, while auto-ignition modes are observed within the flame kernel after fresh mixture is engulfed and preheated in the product kernel. Statistics of the density-weighted displacement speed conditional on local combustion mode indicates strong correlation between the local extinction mode and negative displacement speed. The local balance between diffusion and reaction ultimately determines the propensity for local extinction in both laminar and turbulent flames, the extent of which has an impact on global flame propagation.

42 ENGINEERING↗
NASA NTRS1989

A comparative study of Navier-Stokes codes for high-speed flows

A comparative study was made with four different codes for solving the compressible Navier-Stokes equations using three different test problems. The first of these cases was hypersonic flow through the P8 inlet, which represents inlet configurations typical of a hypersonic airbreathing vehicle. The free-stream Mach number in this case was 7.4. This 2-D inlet was designed to provide an internal compression ratio of 8. Initial calculations were made using two state-of-the-art finite-volume upwind codes, CFL3D and USA-PG2, as well as NASCRIN, a code which uses the unsplit finite-difference technique of MacCormack. All of these codes used the same algebraic eddy-viscosity turbulence model. In the experiment, the cowl lip was slightly blunted; however, for the computations, a sharp cowl leading edge was used to simplify the construction of the grid. The second test problem was the supersonic (Mach 3.0) flow in a three-dimensional corner formed by the intersection of two wedges with equal wedge angles of 9.48 degrees. The flow in such a corner is representative of the flow in the corners of a scramjet inlet. Calculations were made for both laminar and turbulent flow and compared with experimental data. The three-dimensional versions of the three codes used for the inlet study (CFL3D, USA-PG3, and SCRAMIN, respectively) were used for this case. For the laminar corner flow, a fourth code, LAURA, which also uses recently-developed upwind technology, was also utilized. The final test case is the two-dimensional hypersonic flow over a compression ramp. The flow is laminar with a free-stream Mach number of 14.1. In the experiment, the ramp angle was varied to change the strength of the ramp shock and the extent of the viscous-inviscid interaction. Calculations were made for the 24-degree ramp configuration which produces a large separated-flow region that extends upstream of the corner.

Rudy, David H.↗
DOE OSTI2020

A Clustering-based biased Monte Carlo Approach to Protein Titration Curve Prediction

We develop and implement a novel approach to computing the ensemble averages in systems characterized by pair-wise interactions between the entities. Methods involving full enumeration of the configuration space result in exponential complexity. Sampling methods such as Markov Chain Monte Carlo (MCMC) algorithms have been proposed to tackle the exponential complexity of these problems. In certain scenarios where significant energetic coupling exists between the entities, the accuracy of the such algorithms can be diminished. We propose a strategy to improve the accuracy of the MCMC runs by taking advantage of the cluster structure in the interaction energy matrix. We propose two different schemes for performing the biased MCMC runs on the partitioned systems and show that they are valid MCMC schemes. We then apply these algorithms to the problem of computing the protonation fractions and hence the titration curves of titratable protein residues that constitute a given protein. We leverage both synthesized and real-world systems and show the improved performance of our biased MCMC methods when compared to the regular MCMC method.

Visweswara Sathanur, Arun↗
DOE OSTI2018

Local chiral interactions, the tritium Gamow-Teller matrix element, and the three-nucleon contact term

The Gamow-Teller (GT) matrix element contributing to tritium β decay is calculated with trinucleon wave functions obtained from hyperspherical-harmonics solutions of the Schrödinger equation with the chiral two- and three-nucleon interactions including Δ intermediate states that have recently been constructed in configuration space. Predictions up to next-to-next-to-next-to-leading order (N3LO) in the chiral expansion of the axial current (with Δ's) overestimate the empirical value by 1–4%. By exploiting the relation between the low-energy constant (LEC) in the contact three-nucleon interaction and two-body axial current, we provide new determinations of the LECs c D and c E that characterize this interaction by fitting the trinucleon binding energy and tritium GT matrix element. Some of the implications that the resulting models of three-nucleon interactions have on the spectra of light nuclei and the equation of state of neutron matter are briefly discussed. We also provide a partial analysis, which ignores Δ's, of the contributions due to loop corrections in the axial current at next-to-next-to-next-to-next-to-leading order (N4LO). Lastly, explicit expressions for the axial current up to N4LO have been derived in configuration space, which other researchers in the field may find useful.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1974

Scramjet nozzle design and analysis as applied to a highly integrated hypersonic research airplane

The configuration and performance of the propulsion system for the hypersonic research vehicle are discussed. A study of the interactions between propulsion and aerodynamics of the highly integrated vehicle was conducted. The hypersonic research vehicle is configured to test the technology of structural and thermal protection systems concepts and the operation of the propulsion system under true flight conditions for most of the hypersonic flight regime. The subjects considered are: (1) research vehicle and scramjet engine configurations to determine fundamental engine sizing constraints, (2) analytical methods for computing airframe and propulsion system components, and (3) characteristics of a candidate nozzle to investigate vehicle stability and acceleration performance.

Small, W. J.↗
NASA NTRS1994

Analysis of random structure-acoustic interaction problems using coupled boundary element and finite element methods

A coupled boundary element (BEM)-finite element (FEM) approach is presented to accurately model structure-acoustic interaction systems. The boundary element method is first applied to interior, two and three-dimensional acoustic domains with complex geometry configurations. Boundary element results are very accurate when compared with limited exact solutions. Structure-interaction problems are then analyzed with the coupled FEM-BEM method, where the finite element method models the structure and the boundary element method models the interior acoustic domain. The coupled analysis is compared with exact and experimental results for a simplistic model. Composite panels are analyzed and compared with isotropic results. The coupled method is then extended for random excitation. Random excitation results are compared with uncoupled results for isotropic and composite panels.

Mei, Chuh↗
DOE OSTI2016

Evidence for x -dependent proton color fluctuations in p A collisions at the CERN Large Hadron Collider

The centrality dependence of forward jet production in pA collisions at the Large Hadron Collider (LHC) has been found to grossly violate the Glauber model prediction in a way that depends on the x in the proton. In this paper, we argue that this modification pattern provides the first experimental evidence for x-dependent proton color fluctuation effects. On average, parton configurations in the projectile proton containing a parton with large x interact with a nuclear target with a significantly smaller than average cross section and have smaller than average size. We implement the effects of fluctuations of the interaction strength and, using the ATLAS analysis of how hadron production at backward rapidities depends on the number of wounded nucleons, make quantitative predictions for the centrality dependence of the jet production rate as a function of the x-dependent interaction strength σ(x). We find that σ(x) ~ 0.6(σ) gives a good description of the data at x = 0.6. Finally, these findings support an explanation of the European Muon Collaboration effect as arising from the suppression of small-size nucleon configurations in the nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Molecular Dynamic Studies of Dye–Dye and Dye–DNA Interactions Governing Excitonic Coupling in Squaraine Aggregates Templated by DNA Holliday Junctions

Dye molecules, arranged in an aggregate, can display excitonic delocalization. The use of DNA scaffolding to control aggregate configurations and delocalization is of research interest. Here, we applied Molecular Dynamics (MD) to gain an insight on how dye–DNA interactions affect excitonic coupling between two squaraine (SQ) dyes covalently attached to a DNA Holliday junction (HJ). We studied two types of dimer configurations, i.e., adjacent and transverse, which differed in points of dye covalent attachments to DNA. Three structurally different SQ dyes with similar hydrophobicity were chosen to investigate the sensitivity of excitonic coupling to dye placement. Each dimer configuration was initialized in parallel and antiparallel arrangements in the DNA HJ. The MD results, validated by experimental measurements, suggested that the adjacent dimer promotes stronger excitonic coupling and less dye–DNA interaction than the transverse dimer. Additionally, we found that SQ dyes with specific functional groups (i.e., substituents) facilitate a closer degree of aggregate packing via hydrophobic effects, leading to a stronger excitonic coupling. This work advances a fundamental understanding of the impacts of dye–DNA interactions on aggregate orientation and excitonic coupling.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2017

High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

To evaluate new airframe technologies we need design tools based on high-fidelity models that consider multidisciplinary interactions early in the design process. The overarching goal of this NRA is to develop tools that enable high-fidelity multidisciplinary design optimization of aircraft configurations, and to apply these tools to the design of high aspect ratio flexible wings. We develop a geometry engine that is capable of quickly generating conventional and unconventional aircraft configurations including the internal structure. This geometry engine features adjoint derivative computation for efficient gradient-based optimization. We also added overset capability to a computational fluid dynamics solver, complete with an adjoint implementation and semiautomatic mesh generation. We also developed an approach to constraining buffet and started the development of an approach for constraining utter. On the applications side, we developed a new common high-fidelity model for aeroelastic studies of high aspect ratio wings. We performed optimal design trade-o s between fuel burn and aircraft weight for metal, conventional composite, and carbon nanotube composite wings. We also assessed a continuous morphing trailing edge technology applied to high aspect ratio wings. This research resulted in the publication of 26 manuscripts so far, and the developed methodologies were used in two other NRAs. 1

Martins, Joaquim R. R. A.↗
DOE OSTI2013

Global and Koopman modes analysis of sound generation in mixing layers

It is now well established that linear and nonlinear instability waves play a significant role in the noise generation process for a wide variety of shear flows such as jets or mixing layers. In that context, the problem of acoustic radiation generated by spatially growing instability waves of two-dimensional subsonic and supersonic mixing layers are revisited in a global point of view, i.e., without any assumption about the base flow, in both a linear and a nonlinear framework by using global and Koopman mode decompositions. In that respect, a timestepping technique based on disturbance equations is employed to extract the most dynamically relevant coherent structures for both linear and nonlinear regimes. The present analysis proposes thus a general strategy for analysing the near-field coherent structures which are responsible for the acoustic noise in these configurations. In particular, we illustrate the failure of linear global modes to describe the noise generation mechanism associated with the vortex pairing for the subsonic regime whereas they appropriately explain the Mach wave radiation of instability waves in the supersonic regime. By contrast, the Dynamic Mode Decomposition (DMD) analysis captures both the near-field dynamics and the far-field acoustics with a few number of modes for both configurations. In addition, the combination of DMD and linear global modes analyses provides new insight about the influence on the radiated noise of nonlinear interactions and saturation of instability waves as well as their interaction with the mean flow.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Probing Exotic Cross-Shell Interactions at N = 28 with Single-Neutron Transfer on 47 K

Here, we present the first measurement of the 47 K ⁡(𝑑, 𝑝⁢𝛾)⁢ 48 K transfer reaction, performed in inverse kinematics using a reaccelerated beam of 47 K. The level scheme of 48 K has been greatly extended, with nine new bound excited states identified and spectroscopic factors deduced. Uniquely, the 47 K ⁡(𝑑, 𝑝) reaction gives access to nuclear states that are sensitive to the interaction of protons and neutrons in the widely spaced 1⁢𝑠 and 𝑓⁡𝑝 orbitals, respectively. Detailed comparisons with SDPF-U and SDPF-MU shell-model calculations reveal a number of discrepancies between theory and experiment. Intriguingly, a systematic overestimation of spectroscopic factors and a poor reproduction of the energies for 1 − states suggests that the mixing between the 𝜋⁢𝑠$^1_{1/2}$⁢𝑑$^4_{3/2}$ and 𝜋⁢𝑠$^2_{1/2}$⁢𝑑$^3_{3/2}$ proton configurations in 48 K is not correctly described using current interactions, challenging our description of light nuclei around the 𝑁 = 28 island of inversion.

Paxman, Charlie J. [Univ. of Surrey, Guildford (Un↗
DOE OSTI2014

Multi-time Schrödinger equations cannot contain interaction potentials

Multi-time wave functions are wave functions that have a time variable for every particle, such as ϕ(t{sub 1},x{sub 1},...,t{sub N},x{sub N}). They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in quantum field theory. The evolution of a wave function with N time variables is governed by N Schrödinger equations, one for each time variable. These Schrödinger equations can be inconsistent with each other, i.e., they can fail to possess a joint solution for every initial condition; in fact, the N Hamiltonians need to satisfy a certain commutator condition in order to be consistent. While this condition is automatically satisfied for non-interacting particles, it is a challenge to set up consistent multi-time equations with interaction. We prove for a wide class of multi-time Schrödinger equations that the presence of interaction potentials (given by multiplication operators) leads to inconsistency. We conclude that interaction has to be implemented instead by creation and annihilation of particles, which, in fact, can be done consistently [S. Petrat and R. Tumulka, “Multi-time wave functions for quantum field theory,” Ann. Physics (to be published)]. We also prove the following result: When a cut-off length δ > 0 is introduced (in the sense that the multi-time wave function is defined only on a certain set of spacelike configurations, thereby breaking Lorentz invariance), then the multi-time Schrödinger equations with interaction potentials of range δ are consistent; however, in the desired limit δ → 0 of removing the cut-off, the resulting multi-time equations are interaction-free, which supports the conclusion expressed in the title.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2021

Wake Instability Behind Isolated Trip Near the Leading Edge of the BOLT-II Configuration

The BOLT-II (Holden Mission) configuration is an extended version of the BOLT flight article and depicts hypersonic boundary-layer transition in the presence of multiple and potentially interacting instability mechanisms. Several numerical studies of the boundary-layer instabilities over these configurations have been reported in the recent literature, including our previous studies of the modal instability characteristics of boundary-layer streaks adjacent to the minor-axis symmetry plane of the BOLT configuration and the wake instabilities behind a diamond planform (“pizza-box”) trip along the symmetry plane on the secondary side of the BOLT-II configuration. The present work extends the latter study to a scaled version of the same trip that is located in the region of nonzero crossflow in the vicinity of the leading edge at X/L = 0.5. Collectively, the trips along the symmetry plane and near the leading edge are the focus of the NASA roughness experiment on the secondary side of the BOLT-II configuration. The laminar basic state computation at the nominal flight design condition of Re ∞ = 5.44 x 10 6 /m and Re ∞ = 2.5 x 10 6 /m shows that the leading-edge trip with k/δ ≈ 0.70 and planform-side-length-to-height ratio of b/k = 3.0 induces multiple asymmetric, longitudinal streaks within the trip wake. The most prominent streak among these resembles a finite amplitude crossflow vortex, and it supports the amplification of multiple families of unstable modes. The application of multi-dimensional instability analysis to the wake flow reveals that the most amplified unstable mode can achieve a peak N-factor of up to 20 by X/L = 0.80, indicating that the onset of transition is more than likely to occur within eighty percent of the model length. To the best of our knowledge, the present study represents the first analysis including nonparallel and curvature effects on hypersonic tripwake instabilities in the presence of boundary-layer crossflow over a three-dimensional configuration.

Boundary layer transition↗
DOE OSTI2024

Dynamic Transformation of High-Architectural Nanocrystal Superlattices upon Solvent Molecule Exposure

The cluster-based body-centered-cubic superlattice (cBCC SL) represents one of the most complicated structures among reported nanocrystal assemblies, comprised of 72 truncated tetrahedral quantum dots per unit cell. Our previous report revealed that truncated tetrahedral quantum dots within cBCC SLs possessed highly controlled translational and orientational order owing to an unusual energetic landscape based on the balancing of entropic and enthalpic contributions during the assembly process. However, the cBCC SL’s structural transformability and mechanical properties, uniquely originating from such complicated nanostructures, have yet to be investigated. Herein, we report that cBCC SLs can undergo dynamic transformation to face-centered-cubic SLs in response to post-assembly molecular exposure. We monitored the dynamic transformation process using in situ synchrotron-based small-angle X-ray scattering, revealing a dynamic transformation involving multiple steps underpinned by interactions between incoming molecules and TTQDs’ surface ligands. Furthermore, our mechanistic study demonstrated that the precise configuration of TTQDs’ ligand molecules in cBCC SLs was key to their high structural transformability and unique jelly-like soft mechanical properties. While ligand molecular configurations in nanocrystal SLs are often considered minor features, our findings emphasize their significance in controlling weak van der Waals interactions between nanocrystals within assembled SLs, leading to previously unremarked superstructural transformability and unique mechanical properties. Finally, our findings promote a facile route toward further creation of soft materials, nanorobotics, and out-of-equilibrium assemblies based on nanocrystal building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nonunique and nonuniform mapping in few-body Coulomb-explosion imaging

Much of our knowledge of molecular geometry and interaction dynamics comes from indirect measurements of the molecular fragments following breakup. This technique—Coulomb-explosion imaging (CEI), i.e., determining the initial molecular configuration of a system from the momenta of the resulting fragments using knowledge of the particle interactions—is one of the fundamental tools of molecular physics. Moreover, CEI has been a staple of molecular studies for decades. Here we show that one often cannot assign a unique initial configuration to the few-body breakup of a polyatomic molecule given the measurement of the resulting fragments' momenta. Specifically, multiple initial configurations can result in identical momenta for a molecule breaking into three or more parts. Finally, the nonunique and nonuniform mapping from the initial configuration to the measured momenta also significantly complicates the determination of molecular alignment at the time of breakup.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1991

Experimental results of a propeller/wing interaction study

Steady state measurements have been performed on a propellar and a wing in a tractor configuration, to investigate the consequences of mutual interference on overall performance. For certain geometries wing lift is found to be enhanced, and wing drag to be decreased. The unsteady nature of the propeller-wing aerodynamic interaction has been studied using flow visualization. Results obtained indicate that the tip vortex is severed at the wing leading edge, the severed tip vortex filaments shear in a spanwise direction relative to one another, and these displaced filaments deform to reconnect at the trailing edge.

Johnson, Robert T.↗
DOE OSTI2019

Phase Transition in Cylindrical Ising Nanowires and Nanotubes: Approximation of the Molecular Field Theory

Within the approximation of the molecular field theory, the critical behavior of cylindrical Ising nanowires and nanotubes is studied. The model considered in this work consists of ferromagnetic spins S{sub c} situated in the core of the system and ferromagnetic spins S{sub s} situated on the surface wall; they are interconnected by the exchange coupling J{sub 1}. The transition temperature T{sub c} for such systems has been calculated as a function of exchange interaction parameters. The influence of the surface exchange interaction and surface coupling on the magnetodynamic behavior of the system have been studied. Some characteristic properties obtained on the phase diagram are related to the ratio of characteristic physical parameters on the surface and core of the abovementioned nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Pt–Mg, Pt–Ca, and Pt–Zn lantern complexes and metal-only donor–acceptor interactions [Pt-Mg Pt-Ca and Pt-Zn compounds with metal-only donor-acceptor interactions]

Here, Pt-based heterobimetallic lantern complexes of the form [PtM(SOCR) 4 (L)] have been shown previously to form intermolecular metallophilic interactions and engage in antiferromagnetic coupling between lanterns having M atoms with open shell configurations. In order to understand better the influence of the carboxylate bridge and terminal ligand on the electronic structure, as well as the metal–metal interactions within each lantern unit, a series of diamagnetic lantern complexes, [PtMg(SAc) 4 (OH 2 )] (1), [PtMg(tba) 4 (OH 2 )] (2), [PtCa(tba) 4 (OH 2 )] (3), [PtZn(tba) 4 (OH 2 )] (4), and a mononuclear control (Ph 4 P) 2 [Pt(SAc) 4 ] (5) have been synthesized. Crystallographic data show close Pt–M contacts enforced by the lantern structure in each dinuclear case. 195 Pt-NMR spectroscopy of 1–4, (Ph 4 P) 2 [Pt(SAc) 4 ] (5), and several previously reported lanterns revealed a strong chemical shift dependence on the identity of the second metal (M), mild influence by the thiocarboxylate ligand (SOCR; R = CH 3 (thioacetate, SAc), C 6 H 5 (thiobenzoate, tba)), and modest influence from the terminal ligand (L). Fluorescence spectroscopy has provided evidence for a Pt···Zn metallophilic interaction in [PtZn(SAc) 4 (OH 2 )], and computational studies demonstrate significant dative character. In all of 1–4, the short Pt–M distances suggest that metal-only Lewis donor (Pt)–Lewis acceptor (M) interactions could be present. DFT and NBO calculations, however, show that only the Zn examples have appreciable covalent character, whereas the Mg and Ca complexes are much more ionic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗