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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

The interplanetary transport of solar cosmic rays

Numerical solutions are presented for the propagation of solar cosmic rays in interplanetary space, including the effects of pitch-angle scattering and adiabatic focusing. The intensity-time profiles can be well fitted by a simple radial spatial diffusion equation with scattering mean-free path lambda(fit). The radial mean-free path so obtained is significantly larger than the true scattering mean-free path for low-rigidity particles due to both adiabatic focusing and the inapplicability of the diffusive approximation early in the event. The well-known discrepancy between lambda(fit) and the theoretical predictions may be resolved by these calculations.

Gombosi, T. I.↗
NASA NTRS2004

Frequency Domain Calculations Of Acoustic Propagation

Two complex geometry problems are solved using the linearized Euler equations. The impedance mismatch method1 is used to impose the solid surfaces without the need to use a body-fitted grid. The problem is solved in the frequency domain to avoid long run times. Although the harmonic assumption eliminates all time dependence, a pseudo-time term is added to allow conventional iterative methods to be employed. A Jameson type, Runge-Kutta scheme is used to advance the solution in pseudo time. The spatial operator is based on a seven-point, sixth-order finite difference. Constant coefficient, sixth-derivative artificial dissipation is used throughout the domain. A buffer zone technique employing a complex frequency to damp all waves near the boundaries is used to minimize reflections. The results show that the method is capable of capturing the salient features of the scattering, but an excessive number of grid points are required to resolve the phenomena in the vicinity of the solid bodies because the wavelength of the acoustics is relatively short compared with the size of the bodies. Smoothly transitioning into the immersed boundary condition alleviates the difficulties, but a fine mesh is still required.

Lockard, David P.↗
NASA NTRS2008

Multi-Point Interferometric Rayleigh Scattering using Dual-Pass Light Recirculation

This paper describes for the first time an interferometric Rayleigh scattering system using dual-pass light recirculation (IRS-LR) capable of simultaneously measuring at multiple points two orthogonal components of flow velocity in combustion flows using single shot laser probing. An additional optical path containing the interferometer input mirror, a quarter-wave plate, a polarization dependent beam combiner, and a high reflectivity mirror partially recirculates the light that is rejected by the interferometer. Temporally- and spatially-resolved acquisitions of Rayleigh spectra in a large-scale combustion-heated supersonic axi-symmetric jet were performed to demonstrate the technique. Recirculating of Rayleigh scattered light increases the number of photons analyzed by the system up to a factor of 1.8 compared with previous configurations. This is equivalent to performing measurements with less laser energy or performing measurements with the previous system in gas flows at higher temperatures.

Bivolaru, Daniel↗
NASA NTRS1968

Time-of-flight velocity analysis of atomic and molecular beams

Conditions required for resolving a given beam speed distribution were evaluated by calculating the time-of-flight (TOF) signal for a finite open time of the beam shutter. Design criteria for a beam chopper and detection system are discussed in terms of the resolution, the range of speeds to be measured, and the optimum signal to noise ratio. A TOF system for detection of high intensity molecular beams with large speed ratios, as well as for low intensity scattered beams, is described. Experimental results are presented.

Hagena, O. F.↗
DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Current polarity effects on laboratory plasma jets

Plasma jets produced by a pulsed power machine were investigated using Thomson scattering and other diagnostics in order to make detailed comparisons to simulations. These jets were produced from a 15 μm thick disc of Al foil on a 1.2 MA, 100 ns rise time, pulsed power machine. Experiments were performed with both a radially inward and a radially outward current ow in the Al foil to investigate the effects of voltage polarity in the experiments and determine how extended magnetohydrodynamic (XMHD) effects, such as the Hall effect, change the formation of the jet. We recorded Thomson scattering spectra with a low enough laser energy to not perturb the plasma, while providing a high enough signal to noise ratio to resolve the scattered features. This enabled the measurement of the electron temperature in the jet region of the plasma, 15.5±4 eV for both current polarities. Jets with a radially outward current ow were heated more from inverse bremsstrahlung when 10 J of laser energy was used, implying that these jets are denser than the ones with a radially inward current. This higher density was con rmed by interferometry measurements. Experimental results were compared with XMHD computer simulations, which predicted electron temperatures 1.5 to 3 σ above those measured, and significantly higher density than experiments in both polarities. In this paper, possible sources of this discrepancy are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

In Situ Synchrotron X-ray Scattering Investigation of Cathodic ZIF-8 Deposition on Graphite Using 3D-Printed Cells

Electrochemical approaches provide unique means to fabricate thin films of metal organic frameworks (MOFs). However, the kinetics of electrochemical MOF deposition has not been quantitatively investigated so far. In this study, we report the first in situ measurements of electrochemical MOF growth using transmission synchrotron X-ray scattering. Electrochemical cells based on poly(lactic acid) with two windows were fabricated using fused-deposition modelling. Here, the resulting 3D-printed cells, the surface of which was coated with paraffin wax to prevent solvent percolation through the polymer material, were used to monitor the cathodic growth of zeolitic imidazolate framework-8 (ZIF-8) on graphite in a methanol solution containing ZnCl 2 and 2-methylimidazole (Hmim) at different cathodic potentials. The resulting time-resolved X-ray diffraction data showed a gradual increase in crystal size with negligible changes in crystal orientation during the cathodic ZIF-8 deposition. More importantly, the time-resolved data provided a means to quantitatively assess the kinetics of the cathodic ZIF-8 growth using the Gualtieri model, revealing that the cathodic potential and Hmim concentration affected crystal growth kinetics, but not nucleation kinetics. These ZIF-8 samples exhibited changes in X-ray diffraction pattern after being washed with methanol and dried in air, indicating that in situ measurements are essential to investigate mechanisms behind MOF electrodeposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Eisenbud–Wigner–Smith time delay in atom–laser interactions

We report recent development of ultrafast measurement techniques on the sub-femtosecond time scale has enabled us to see the atom–laser interaction in real time. One of the important observables to study the temporally resolved dynamics is the various time delay in the process. Time delays is an experimentally measurable quantity, where the time is not. Time delays in quantum collisions and in photoionization/photodetachment of atomic and molecular systems is reviewed. The formalisms of time delay in the context of quantum collisions by Eisenbud and Wigner that by Smith and their equivalence is discussed. The time-reversal symmetry between solutions with outgoing and ingoing wave boundary conditions allow us to interpret photoionization/photodetachment as half-scattering. Subsequently, the formalism of Eisenbud–Wigner–Smith time delay is extended in photoionization/photodetachment from collisions. We discuss that the time delay can be written as a self-adjoint quantum operator which depicts its measurability. On the experimental side, the measurement protocols are reviewed for attosecond streaking and RABBITT. Along with the EWS time delay, the measurement introduces an additional (which is negative) time delay. From the measurement of total delay and an analytical/numerical estimate of the measurement induced part, one gets the EWS time delay in the process. A few illustrative examples of studies on time delay are given to get a flavour of the outstanding advances made in this field in the last two decades.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Fundamental and harmonic radiation in type III solar radio bursts

Type III solar radio bursts are investigated by modeling the propagation of the electron beam and the generation and subsequent propagation of waves to the observer. Predictions from this model are compared in detail with particle, Langmuir wave, and radio data from the International Sun Earth Explorer-3 (ISSE-3) spacecraft and with other observations to clarify the roles of fundamental and harmonic emission in type III radio bursts. Langmuir waves are seen only after the arrival of the beam, in accord with the standard theory. These waves persist after a positive beam slope is last resolved, implying that sporadic positive slopes persist for some time, unresolved but in accord with the predictions of stochastic growth theory. Local electromagnetic emission sets in only after Langmuir waves are seen, in accord with the standard theory, which relies on nonlinear processes involving Langmuir waves. In the events investigated here, fundamental radiation appears to dominate early in the event, followed and/or accompanied by harmonic radiation after the peak, with a long-lived tail of multiply scattered fundamental or harmonic emission extending long afterwards. These results are largely independent of, but generally consistent with, the conclusions of earlier works.

Robinson, P. A.↗
DOE OSTI2020

Performance of low-cost indoor air quality monitors for PM 2.5 and PM 10 from residential sources

Advances in particle sensor design and manufacturing have enabled the development of low-cost air quality monitors (LCMs). Here, the sensors use light scattering to estimate mass concentration and thus require evaluation for aerosols of varied composition and size distribution. We tested the performance of six LCMs designed for home use and having a retail price under US$300 in October 2018. We assessed their performance by comparing their output to reference PM 2.5 and PM 10 measurements from 21 common residential sources and from infiltrated outdoor PM 2.5 . Reference data were obtained by using gravimetric measurements to adjust time-resolved output from an aerosol spectrometer with both electrical mobility and optical particle sensors. Compared by linear regression to reference measurements, LCMs had negative intercepts and slopes of 1–2 for infiltrated outdoor PM 2.5 . Semi-quantitative responses (~50–200% of actual PM 2.5 ) were obtained for varied aerosols including minerals (ultrasonic humidifier, vacuuming, test dust); combustion products (incense, mosquito coil, extinguished candles); microwave popcorn; and cooking involving frying or grilling. LCMs had low or no response to sources for which all mass was in particles smaller than 0.25 μm, including steady candle flames and cooking without frying or grilling. PM 10 data from LCMs was more variable than PM 2.5 .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects

Acetylcholinesterase (EC 3.1.1.7), a key acetylcholine-hydrolyzing enzyme in cholinergic neurotransmission, is present in a variety of states in situ, including monomers, C-terminally disulfide-linked homodimers, homotetramers, and up to three tetramers covalently attached to structural subunits. Could oligomerization that ensures high local concentrations of catalytic sites necessary for efficient neurotransmission be affected by environmental factors? Using small-angle X-ray scattering (SAXS) and cryo-EM, we demonstrate that homodimerization of recombinant monomeric human acetylcholinesterase (hAChE) in solution occurs through a C-terminal four-helix bundle at micromolar concentrations. We show that diethylphosphorylation of the active serine in the catalytic gorge or isopropylmethylphosphonylation by the R P enantiomer of sarin promotes a 10-fold increase in homodimer dissociation. We also demonstrate the dissociation of organophosphate (OP)-conjugated dimers is reversed by structurally diverse oximes 2PAM, HI6, or RS194B, as demonstrated by SAXS of diethylphosphoryl-hAChE. However, binding of oximes to the native ligand-free hAChE, binding of high-affinity reversible ligands, or formation of an S P -sarin-hAChE conjugate had no effect on homodimerization. Dissociation monitored by time-resolved SAXS occurs in milliseconds, consistent with rates of hAChE covalent inhibition. OP-induced dissociation was not observed in the SAXS profiles of the double-mutant Y337A/F338A, where the active center gorge volume is larger than in wildtype hAChE. These observations suggest a key role of the tightly packed acyl pocket in allosterically triggered OP-induced dimer dissociation, with the potential for local reduction of acetylcholine-hydrolytic power in situ. Computational models predict allosteric correlated motions extending from the acyl pocket toward the four-helix bundle dimerization interface 25 Å away.

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

Experimental Measurements of Soot and Soot Precursors of Sustainable Aviation Fuels

Sustainable Aviation Fuels (SAFs) are promising for decarbonizing the challenging-to-electrify aerospace sector and reducing yearly greenhouse gas emissions by thousands of tons. Developing predictive detailed chemical kinetic models for SAF (and traditional) fuel mixtures necessitates a robust experimental database to elucidate the intricate pyrolysis and oxidation chemistry of SAF fuel blend components. Two critical components of SAF surrogate mixtures are iso-dodecane isomers and trans-decalin. This report characterizes the structure of three slightly sooting, laminar, non-premixed, nitrogen-diluted Planar Mixing Layer Flames (PMLFs) fueled by either pure ethylene, ethylene doped with 1500ppm of either 2,2,4,6,6-pentamethyl-heptane or trans-decalin. The flames have the same stoichiometric mixture fraction and total mole fraction of fuels in the fuel stream (X F,F = X C2H4,F + X Dopant,F = 0.26), resulting in approximately the same maximum temperature (T max ≈ 1800 K) to highlight the effect of doping on soot and its gaseous precursors. The PMLF is unconfined and established between adjacent planar jets of the fuel and oxidizer streams surrounded by annular shielding nitrogen. The flow is stabilized by exhausting the hot buoyant flame products through a slot in a downstream plate onto which the cold flow impinges. Importantly, any horizontal cross-section of the PMLF has a self-similar thermochemical structure of a reactive boundary layer that grows at increasing Height Above the Burner (HAB). Therefore, the horizontal cross-sections of a PMLF can be modeled as a One-Dimensional Counterflow Flame (1D-CF) with very low strain rates which are unachievable in traditional CFs and yield a structure that is several millimeters thick. In brief, the PMLF is ideal for performing spatially resolved measurements with minimal effects of the sampling-induced perturbations, to develop and validate detailed chemical kinetic models on time scales of a few tens of milliseconds that are relevant in aviation applications. The horizontal profiles of C0-C18 gaseous species at HAB = 50 mm and soot volume fraction at 25 and 50 mm are measured using capillary sampling followed by GC-MS analyses and Laser Induced Emission Spectroscopy (LIES), respectively. Additionally, the Elastic Laser Light Scattering (E-LLS) coefficient is measured at HAB = 50 mm and 25 mm to determine the strain rates of the 1D-CFs equivalent to the characterized PMLF horizontal cross sections and the profile of the E-LLS equivalent diameter of soot. The comparison of the results in the base PMLF fueled only by ethylene with those in either doped PMLF in which 1500 ppm of ethylene are replaced with 2,2,4,6,6-pentamethyl-heptane or trans-decalin, reveals that the doping increases the mole fraction of several Polycyclic Aromatic Hydrocarbons (PAHs) at both HABs by a factor of approximately 2.5, and the soot volume fraction at both HABs by factors of ~1.5 for 2,2,4,6,6-pentamethyl-heptane and ~1.25 for trans-decalin doping, respectively. Conversely, doping causes a near doubling of the soot equivalent diameter only at HAB = 50 mm, without significant effects at 25 mm. The experimental results partially validate the tested state-of-the-art detailed chemical kinetic model and also point toward the further improvement of its predictive capabilities.

10 SYNTHETIC FUELS↗
NASA NTRS2019

NICER Observes a Secondary Peak in the Decay of a Thermonuclear Burst from 4U 1608-52

We report for the first time below 1.5 keV, the detection of a secondary peak in an Eddington-limited thermonuclear X-ray burst observed by the Neutron Star Interior Composition Explorer (NICER) from the low-mass X-ray binary 4U 1608–52. Our time-resolved spectroscopy of the burst is consistent with a model consisting of a varying-temperature blackbody, and an evolving persistent flux contribution, likely attributed to the accretion process. The dip in the burst intensity before the secondary peak is also visible in the bolometric flux. Prior to the dip, the blackbody temperature reached a maximum of ≈3 keV. Our analysis suggests that the dip and secondary peak are not related to photospheric expansion, varying circumstellar absorption, or scattering. Instead, we discuss the observation in the context of hydrodynamical instabilities, thermonuclear flame spreading models, and reburning in the cooling tail of the burst.

Gaurava K. Jaisawal↗
DOE OSTI2020

Comparing Zwitterionic and PEG Exteriors of Polyelectrolyte Complex Micelles

A series of model polyelectrolyte complex micelles (PCMs) was prepared to investigate the consequences of neutral and zwitterionic chemistries and distinct charged cores on the size and stability of nanocarriers. Using aqueous reversible addition-fragmentation chain transfer (RAFT) polymerization, we synthesized a well-defined diblock polyelectrolyte system, poly(2-methacryloyloxyethyl phosphorylcholine methacrylate)-block-poly((vinylbenzyl) trimethylammonium) (PMPC-PVBTMA), at various neutral and charged block lengths to compare directly against PCM structure–property relationships centered on poly(ethylene glycol)-block-poly((vinylbenzyl) trimethylammonium) (PEG-PVBTMA) and poly(ethylene glycol)-block-poly(l-lysine) (PEG-PLK). After complexation with a common polyanion, poly(sodium acrylate), the resulting PCMs were characterized by dynamic light scattering (DLS) and small angle X-ray scattering (SAXS). We observed uniform assemblies of spherical micelles with a diameter ~1.5–2× larger when PMPC-PVBTMA was used compared to PEG-PLK and PEG-PVBTMA via SAXS and DLS. In addition, PEG-PLK PCMs proved most resistant to dissolution by both monovalent and divalent salt, followed by PEG-PVBTMA then PMPC-PVBTMA. All micelle systems were serum stable in 100% fetal bovine serum over the course of 8 h by time-resolved DLS, demonstrating minimal interactions with serum proteins and potential as in vivo drug delivery vehicles. This thorough study of the synthesis, assembly, and characterization of zwitterionic polymers in PCMs advances the design space for charge-driven micelle assemblies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗
DOE OSTI2023

Refined interpretation of electron temperature response to neutral beam injection at DIII-D

Accurate particle and power deposition profiles of neutral beam injection (NBI) are essential to transport studies, and that information is usually acquired through Monte Carlo simulations with a given collisional model. The deposition process of the energetic beam particles leads to the informative electron temperature (T e ) evolution trajectory, which can be captured by electron cyclotron emission (ECE) system due to its good spatial and temporal resolution. Previously, some work has been done to interpret the T e responses to the pulsed NBI as a linear heating source with Fourier-based techniques, although that approach fell short when the fast ion slowing-down time becomes significant (~100 ms). It has been observed in DIII-D that the modulated NBI pulses (10–50 Hz) reduce local core T e values ~0.1 keV through cold electron dilution in high-T e (>2 keV) plasmas alongside accumulative heating. Here, a novel approach to interpret the T e response to NBI was developed by linearizing and modeling the detailed T e evolution trajectory using coherently averaged ECE data based on the different time scales of the terms in the local power and particle balance equations. The technique does not require absolute calibrations of ECE and is independent of collisional models. The resulting beam deposition profiles show good consistency and reasonable agreement with Monte Carlo calculations based on the atomic data from the Atomic Data and Analysis Structure (ADAS). Local electron density response measured by Thomson scattering (TS) also suggests the same features when the beam pulse is large enough for that diagnostic to resolve. The remaining discrepancies are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Time-resolved magneto-optical effects in the altermagnet candidate MnTe

α -MnTe is an antiferromagnetic semiconductor with above room temperature T N = 310 K, which is promising for spintronic applications. Recently, it was reported to be an altermagnet, containing bands with momentum-dependent spin splitting; time-resolved experimental probes of MnTe are, therefore, important both for understanding novel magnetic properties and potential device applications. Here, we investigate ultrafast spin dynamics in epitaxial MnTe(001)/InP(111) thin films using pump-probe magneto-optical measurements in the Kerr configuration. At room temperature, we observe an oscillation mode at 55 GHz that does not appear at zero magnetic field. Combining field and polarization dependence, we identify this mode as a magnon, likely originating from inverse stimulated Raman scattering. Magnetic field-dependent oscillations persist up to at least 335 K, which could reflect coupling to known short-range magnetic order in MnTe above T N . Additionally, we observe two optical phonons at 3.6 and 4.2 THz, which broaden and redshift with increasing temperature.

Gray, Isaiah↗
DOE OSTI2023

Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction

Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently sensitive to follow hydrogen dynamics in isolated molecules. In a study of the photodissociation of gas phase ammonia, we simultaneously observe signatures of the nuclear and corresponding electronic structure changes resulting from the dissociation dynamics in the time-dependent diffraction. Both assignments are confirmed by ab initio simulations of the photochemical dynamics and the resulting diffraction observable. While the temporal resolution of the experiment is insufficient to resolve the dissociation in time, our results here represent an important step towards the observation of proton dynamics in real space and time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗