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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Coexistence of single-particle and collective excitation in Ni 61

Here, the high-spin states in 61 Ni have been studied using the fusion evaporation reaction, 50 Ti( 14 C, 3n) 61 Ni at an incident beam energy of 40 MeV. A Compton suppressed multi-HPGe detector setup, consisting of six clover detectors and three single-crystal HPGe detectors, was used to detect the de-exciting $\gamma$ rays from the excited states. The level scheme has been extended up to an excitation energy of 12.8 MeV and a tentative J π =35/2 + . The low-lying negative parity levels are found to be generated by single-particle excitation within the fp shell and also excitations to the g 9/2 orbitals as explained well with shell model calculations using the GXPF1Br+V MU (modified) interaction. Two rotational structures of regular E2 sequences with small to moderate axial deformation have been established at higher excitation energy. Most interestingly, two sequences of M1 transitions are reported for the first time and described as magnetic rotational bands. The shears mechanism for both the bands can be described satisfactorily by the geometrical model. The shell model calculation involving the cross shell excitation beyond the fp shell well reproduce the M1 and E2 sequences. The shell model predicted B(M1) values for the magnetic rotational band B1 show the decreasing trend with spin as expected with closing of the shears.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Approximations for proton excitation - Erratum and extension

Kastner (1977) proposed relatively simple approximations for proton excitation in coronal ions, which yield both excitation rate coefficients and excitation cross sections. An error in Kastner's expression for one of the partial excitation rate coefficients is corrected. The expression for excitation cross section is extended to higher energies, and the resulting expression for the other partial rate coefficient is given. Results obtained with the corrected and extended total excitation rate coefficient are presented for several representative transitions in Ca XIII, Ca XV, Fe X, Fe XIII, Fe XIV, Fe XVIII, and S X. The corrected and extended approximation is expected to yield excitation rates reliably within 50%.

Kastner, S. O.↗
NASA NTRS1986

Studies of interstellar vibrationally-excited molecules

Several molecules thus far have been detected in the ISM in vibrationally-excited states, including H2, SiO, HC3N, and CH3CN. In order for vibrational-excitation to occur, these species must be present in unusually hot and dense gas and/or where strong infrared radiation is present. In order to do a more thorough investigation of vibrational excitation in the interstellar medium (ISM), studies were done of several mm-wave transitions originating in excited vibrational modes of HCN, an abundant interstellar molecule. Vibrationally-excited HCN was recently detected toward Orion-KL and IRC+10216, using a 12 meter antenna. The J=3-2 rotational transitions were detected in the molecule's lowest vibrational state, the bending mode, which is split into two separate levels, due to l-type doubling. This bending mode lies 1025K above ground state, with an Einstein A coefficient of 3.6/s. The J=3-2 line mode of HCN, which lies 2050K above ground state, was also observed toward IRC+10216, and subsequently in Orion-KL. Further measurements of vibrationally-excited HCN were done using a 14 meter telescope, which include the observations of the (0,1,0) and (0,2,0) modes towards Orion-KL, via their J=3-2 transitions at 265-267 GHz. The spectrum of the J=3-2 line in Orion taken with the 14 meter telescope, is shown, along with a map, which indicates that emission from vibrationally-excited HCN arises from a region probably smaller than the 14 meter telescope's 20 arcsec beam.

Ziurys, L. M.↗
NASA NTRS1986

Enhanced mixing of an axisymmetric jet by aerodynamic excitation

The main objective of acoustic excitation studies is to gain a high level of control over processes governing free shear flow characteristics. The basic premise is that inherent instability waves in free shear flows are excitable by external perturbations with frequencies close to the natural instability frequency of the flow. An 8.89 cm diameter axisymmetric jet was acoustically excited by four loudspeakers placed upstream of the nozzle exit. Measurements were made at Mach numbers of 0.435 and 0.2. A single hot-wire probe was used to obtain turbulence levels at the nozzle exit and along the centerline, and a microphone at the nozzle exit was used to study the resonance characteristics of the rig. A Pitot probe was stationed at X/D = 9 downstream along the nozzle axis to study the Strouhal number dependence and to look at threshold levels for excitation. The test results were obtained after a preliminary evaluation and facility improvement. Excitation at the correct Strouhal number enhanced mixing significantly. The effects were most prominent in the Strouhal number range between 0.4 and 1.0. The effects of acoustic excitation also depend considerably on the sound pressure level at the nozzle exit and were more pronounced at higher sound levels. Other factors which influenced the excitability were valve noise, exit turbulence levels, extraneous noise, and a flanged nozzle. Analysis of the hot-wire signal, in conditions of optimum jet mixing, showed vortex pairing to occur between 2 and 3 diameters downstream.

Raman, Ganesh↗
NASA NTRS1987

Effects of nozzle-exit boundary-layer conditions on excitability of heated free jets

This paper reports an experimental study on the effects of nozzle-exit boundary-layer conditions on the excitability of heated free jets. The results were obtained at a Mach number 0.8 and total temperatures of 300 K and 670 K. External acoustic excitation was used to excite the jet. The excitation frequencies ranged up to 6 KHZ and the excitation levels were up to 150 dB. A level of 147 dB was used for most of the test points. Nozzle-exit boundary-layer characteristics were controlled by boundary layer tripping upstream of the nozzle exit plane. It has been shown that the free jet mixing rate strongly depends on the boundary-layer characteristics at the nozzle exit. Further, it appears that jets with a thin laminar nozzle-exit boundary layer are more selective about the optimum excitation frequency than those with a thick turbulent nozzle-exit boundary layer. Finally, for the jet of Mach number 0.8, it appears that free jet mixing and development may be controlled by flow excitation as well as by nozzle-exit boundary-layer modifications.

Lepicovsky, J.↗
NASA NTRS1993

Excitation of earth's polar motion by atmospheric angular momentum variations, 1980-1990

We compute the polar-motion excitation function due to the atmospheric angular momentum (AAM) for both IB (inverted-barometer) and non-IB cases, as well as the excitation function from geodetically observed Earth orientation data for the period 1980-1990. The two are then compared in studying the AAM contribution to the polar motion excitation. The polar drifts with periods longer than about two years have similar characteristics, but the comparison is inconclusive because of data uncertainties. For the seasonal wobble excitation, the agreement is poor except for the prograde annual wobble, indicating the influence of other geophysical excitations than AAM. For the Chandler wobble excitation, a correlation coefficient of 0.53 for non-IB and 0.58 for IB are found for 1986-1990. Together with a coherence spectral analysis, they clearly demonstrate a strong contribution of AAM to the Chandler wobble excitation.

Chao, Benjamin F.↗
NASA NTRS1995

Performance seeking control excitation mode

Flight testing of the performance seeking control (PSC) excitation mode was successfully completed at NASA Dryden on the F-15 highly integrated digital electronic control (HIDEC) aircraft. Although the excitation mode was not one of the original objectives of the PSC program, it was rapidly prototyped and implemented into the architecture of the PSC algorithm, allowing valuable and timely research data to be gathered. The primary flight test objective was to investigate the feasibility of a future measurement-based performance optimization algorithm. This future algorithm, called AdAPT, which stands for adaptive aircraft performance technology, generates and applies excitation inputs to selected control effectors. Fourier transformations are used to convert measured response and control effector data into frequency domain models which are mapped into state space models using multiterm frequency matching. Formal optimization principles are applied to produce an integrated, performance optimal effector suite. The key technical challenge of the measurement-based approach is the identification of the gradient of the performance index to the selected control effector. This concern was addressed by the excitation mode flight test. The AdAPT feasibility study utilized the PSC excitation mode to apply separate sinusoidal excitation trims to the controls - one aircraft, inlet first ramp (cowl), and one engine, throat area. Aircraft control and response data were recorded using on-board instrumentation and analyzed post-flight. Sensor noise characteristics, axial acceleration performance gradients, and repeatability were determined. Results were compared to pilot comments to assess the ride quality. Flight test results indicate that performance gradients were identified at all flight conditions, sensor noise levels were acceptable at the frequencies of interest, and excitations were generally not sensed by the pilot.

Schkolnik, Gerard↗
NASA NTRS1995

Laboratory studies of 3.3 micron emission from naphthalene induced by 193 and 248 nanometer excitation

Laboratory studies of infrared emission from gas-phase naphthalene in the 3.3 micrometer region following ultraviolet laser excitation are used to interpret the unidentified infrared bands observed in many astronomical objects. A time-resolved Fourier transform infrared emission technique acquires the time and spectrally resolved data. Two excitation wavelengths are employed: 193 nm and 248 nm. The infrared emission features are strongly dependent on the initial excitation energy. Wavelength-resolved spectra recorded 6.8 microseconds after the laser pulse show a 45/cm redshift from the gas-phase absorption spectra for 193 nm excitation and 25/cm for 248 nm excitation. We hypothesize that a series of sequence bands originating from the highly vibrationally excited ensemble of molecules is responsible for the observed shift. As collisional and radiative deactivation removes energy from the highly vibrationally excited molecules, the maximum in the emission profile gradually approaches the customary absorption maximum. This indicates that the amount of redshift is strongly dependent on the amount of internal vibrational energy in the molecule at the time of the vibrational transition.

Williams, Richard M.↗
NASA NTRS1998

Cross Sections for Electron Impact Excitation of Ions Relevant to Planetary Atmospheres Observation

The goal of this research grant was to calculate accurate oscillator strengths and electron collisional excitation strengths for inelastic transitions in atomic species of relevance to Planetary Atmospheres. Large scale configuration-interaction atomic structure calculations have been performed to obtain oscillator strengths and transition probabilities for transitions among the fine-structure levels and R-matrix method has been used in the calculations of electron-ion collision cross sections of C II, S I, S II, S III, and Ar II. A number of strong features due to ions of sulfur have been detected in the spectra of Jupiter satellite Io. The electron excitation cross sections for the C II and S II transitions are studied in collaboration with the experimental atomic physics group at the Jet Propulsion Laboratory. There is excellent agreement between experiment and theory which provide an accurate and broad-base test of the ability of theoretical methods used in the calculation of atomic processes. Specifically, research problems have been investigated for: electron impact excitation cross sections of C II: electron impact excitation cross sections of S III; energy levels and oscillator strengths for transitions in S III; collision strengths for electron collisional excitation of S II; electron impact excitation of inelastic transitions in Ar II; oscillator strengths of fine-structure transitions in neutral sulfur; cross sections for inelastic scattering of electrons from atomic nitrogen; and excitation of atomic ions by electron impact.

Tayal, Swaraj S.↗
NASA NTRS2004

Fully Suspended, Five-Axis, Three-Magnetic-Bearing Dynamic Spin Rig With Forced Excitation

The Five-Axis, Three-Magnetic-Bearing Dynamic Spin Rig, a significant advancement in the Dynamic Spin Rig (DSR), is used to perform vibration tests of turbomachinery blades and components under rotating and nonrotating conditions in a vacuum. The rig has as its critical components three magnetic bearings: two heteropolar radial active magnetic bearings and a magnetic thrust bearing. The bearing configuration allows full vertical rotor magnetic suspension along with a feed-forward control feature, which will enable the excitation of various natural blade modes in bladed disk test articles. The theoretical, mechanical, electrical, and electronic aspects of the rig are discussed. Also presented are the forced-excitation results of a fully levitated, rotating and nonrotating, unbladed rotor and a fully levitated, rotating and nonrotating, bladed rotor in which a pair of blades was arranged 180 degrees apart from each other. These tests include the bounce mode excitation of the rotor in which the rotor was excited at the blade natural frequency of 144 Hz. The rotor natural mode frequency of 355 Hz was discerned from the plot of acceleration versus frequency. For nonrotating blades, a blade-tip excitation amplitude of approximately 100 g/A was achieved at the first-bending critical (approximately 144 Hz) and at the first-torsional and second-bending blade modes. A blade-tip displacement of 70 mils was achieved at the first-bending critical by exciting the blades at a forced-excitation phase angle of 908 relative to the vertical plane containing the blades while simultaneously rotating the shaft at 3000 rpm.

Morrison, Carlos R.↗
NASA NTRS2006

Excitations for Rapidly Estimating Flight-Control Parameters

A flight test on an F-15 airplane was performed to evaluate the utility of prescribed simultaneous independent surface excitations (PreSISE) for real-time estimation of flight-control parameters, including stability and control derivatives. The ability to extract these derivatives in nearly real time is needed to support flight demonstration of intelligent flight-control system (IFCS) concepts under development at NASA, in academia, and in industry. Traditionally, flight maneuvers have been designed and executed to obtain estimates of stability and control derivatives by use of a post-flight analysis technique. For an IFCS, it is required to be able to modify control laws in real time for an aircraft that has been damaged in flight (because of combat, weather, or a system failure). The flight test included PreSISE maneuvers, during which all desired control surfaces are excited simultaneously, but at different frequencies, resulting in aircraft motions about all coordinate axes. The objectives of the test were to obtain data for post-flight analysis and to perform the analysis to determine: 1) The accuracy of derivatives estimated by use of PreSISE, 2) The required durations of PreSISE inputs, and 3) The minimum required magnitudes of PreSISE inputs. The PreSISE inputs in the flight test consisted of stacked sine-wave excitations at various frequencies, including symmetric and differential excitations of canard and stabilator control surfaces and excitations of aileron and rudder control surfaces of a highly modified F-15 airplane. Small, medium, and large excitations were tested in 15-second maneuvers at subsonic, transonic, and supersonic speeds. Typical excitations are shown in Figure 1. Flight-test data were analyzed by use of pEst, which is an industry-standard output-error technique developed by Dryden Flight Research Center. Data were also analyzed by use of Fourier-transform regression (FTR), which was developed for onboard, real-time estimation of the derivatives.

Moes, Tim↗
NASA NTRS2012

Comparing the Performance of Hyperbolic and Circular Rod Quadrupole Mass Spectrometers with Applied Higher Order Auxiliary Excitation

This work applies higher order auxiliary excitation techniques to two types of quadrupole mass spectrometers (QMSs): commercial systems and spaceborne instruments. The operational settings of a circular rod geometry commercial system and an engineering test-bed for a hyperbolic rod geometry spaceborne instrument were matched, with the relative performance of each sensor characterized with and without applied excitation using isotopic measurements of Kr+. Each instrument was operated at the limit of the test electronics to determine the effect of auxiliary excitation on extending instrument capabilities. For the circular rod sensor, with applied excitation, a doubling of the mass resolution at 1% of peak transmission resulted from the elimination of the low-mass side peak tail typical of such rod geometries. The mass peak stability and ion rejection efficiency were also increased by factors of 2 and 10, respectively, with voltage scan lines passing through the center of stability islands formed from auxiliary excitation. Auxiliary excitation also resulted in factors of 6 and 2 in peak stability and ion rejection efficiency, respectively, for the hyperbolic rod sensor. These results not only have significant implications for the use of circular rod quadrupoles with applied excitation as a suitable replacement for traditional hyperbolic rod sensors, but also for extending the capabilities of existing hyperbolic rod QMSs for the next generation of spaceborne instruments and low-mass commercial systems.

Gershman, D. J.↗
DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonpigmented PsbR is involved in the integrity of excitation landscape in higher plant photosystem II, a case study in Arabidopsis thaliana and a mutant

PsbR is a nonpigmented 10 kDa protein in Photosystem II (PSII) in algae and plants. A recent structural study clarified its enigmatic structural location in a Photosystem II megacomplex that has baffled the community for more than four decades. Our current study interrogates whether absence of PsbR affects the overall dynamics of excitation energy migration within light harvesting complexes (LHC) and PSII super assemblies using highly-active PSII membrane particles, so-called BBY particles, isolated from a PsbR deletion mutant (ΔPsbR) of Arabidopsis thaliana. A femto-second (fs)-time-resolved transient absorption experimentation recorded at 77 K with selective excitation of Chl b which is exclusively present in LHCs enabled us to resolve the temporal differences in LHC→LHC and LHC→PSII excitation energy transfer steps. By applying specific target spectro-kinetic models to the transient absorption datasets, we demonstrated that the time constants of Chl a LHC → Chl a LHC excitation transfer significantly elongates in the ΔPsbR LHC-PSII particles, suggestive of the decreased aggregation level of photosynthetic proteins in the mutant. These findings highlight excitation energy transfer integrity in LHC-PSII assembly is not only determined by the pigmented light-harvesting complexes, but also synergistically by the nonpigmented PSII components. Furthermore, the disturbed integrity in dynamics of excitation energy transfer pathway within LHC-PSII supercomplex is discussed in the context of the altered LHC-PSII megacomplexes type I and II architectures which result from the absence of the PsbR protein in higher plant PSII.

Chlorophyll↗
DOE OSTI2023

Earth Mover’s Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities

This paper presents a novel theoretical measure, μ EMD , based on the earth mover's distance (EMD), for quantifying the density shift caused by electronic excitations in molecules. As input, the EMD metric uses only the discretized ground- and excited-state electron densities in real space, rendering it compatible with almost all electronic structure methods used to calculate excited states. The EMD metric is compared against other popular theoretical metrics for describing the extent of electron-hole separation in a wide range of excited states (valence, Rydberg, charge transfer, etc.). Further, the results showcase the EMD metric's effectiveness across all excitation types and suggest that it is useful as an additional tool to characterize electronic excitations. The study also reveals that μ EMD can function as a promising diagnostic tool for predicting the failure of pure exchange-correlation functionals. Specifically, we show statistical relationships among the functional-driven errors, the exact exchange content within the functional, and the magnitude of μ EMD values.

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

Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO 2 Cluster from Embedded Multiconfigurational Excited-State Theory

Understanding optical properties of the dye molecule in dye-sensitized solar cells (DSSCs) from first-principles quantum mechanics can contribute to improving the efficiency of such devices. While density functional theory (DFT) and time-dependent DFT have been pivotal in simulating optoelectronic properties of photoanodes used in DSSCs at the atomic scale, questions remain regarding DFT’s adequacy and accuracy to furnish critical information needed to understand the various excited-state processes involved. In this work, we simulate the absorption spectra of a dye-sensitized solar cell analogue, comprised of a Ru-bipyridine (Ru-bpy) dye molecule and a small TiO2 cluster via DFT and via an accurate embedded correlated wavefunction (CW) theory. We generated CW spectra for the adsorbed Ru-bpy dye via a recently introduced capped density functional embedding theory or capped-DFET (to generate the embedding potential that accounts for the interaction of the molecule and the TiO 2 cluster). We then combined capped-DFET with the accurate but expensive multiconfigurational complete active space second-order perturbation theory (CASPT2)—embedded CASPT2. Because the CW theory is conducted on only a portion of the total system in the presence of an embedding potential that describes that portion’s interaction with its environment, we efficiently obtain CW-quality predictions that reflect local properties of the entire system. Specifically, for example, with capped-DFET and embedded CW theory, we can simulate accurately a plethora of metal-to-ligand charge-transfer excited properties at a manageable computational cost. Here, we predict detailed electronic spectra within the visible region, featuring the lowest three singlet and triplet excited states, along with predictions of the singlets’ lifetimes. We illustrated these results using a Jablonski diagram that show the relative energy position of the singlet and longer-lived triplet excited states and analyzed and proposed relaxation paths for the excited state corresponding to the most intense but short-lived absorption (interconversion, intersystem crossing, fluorescence, and phosphorescence) that may lead to longer-lived excited states necessary for efficient charge separation required to generate current in solar cells.

14 SOLAR ENERGY↗
DOE OSTI2022

Proton-Coupled Electron Transfer in a Ruthenium(II) Bipyrimidine Complex in Its Ground and Excited Electronic States

In this work, proton-coupled electron transfer (PCET) was studied for the ground and excited electronic states of a [Ru(terpy)(bpm)(OH 2 )(PF 6 ) 2 ] complex, Ru-bpm. Cyclic voltammetry measurements show that the Ru(II)-aqua moiety undergoes PCET to form a Ru(IV)-oxo moiety in the anodic region, while the bpm ligand undergoes PCET to form bpmH 2 in the cathodic region. The photophysical behavior of Ru-bpm was studied using steady-state and femtosecond transient UV–vis absorption spectroscopy, coupled with density functional theory (DFT) calculations. The lowest-lying excited state of Ru-bpm is described as a (Ru → bpm) metal-to-ligand charge-transfer (MLCT) state, while the metal-centered (MC) excited state was found computationally to be close in energy to the lowest-energy bright MLCT state (MC state was 0.16 eV above the MLCT state). The excited-state kinetics of Ru-bpm were found via transient absorption spectroscopy to be short-lived and were fit well to a biexponential function with lifetimes $τ_1$ = 4 ps and $τ_2$ = 65 ps in aqueous solution. Kinetic isotope effects of 1.75 ($τ_1$) and 1.61 ($τ_2$) were observed for both decay components, indicating that the solvent plays an important role in the excited-state dynamics of Ru-bpm. Based on the pH-dependent studies and the results from prior studies of similar Ru-complexes, we hypothesize that the 3 MLCT state forms an excited-state hydrogen-bond adduct with the solvent molecules and that this process occurs with a 4 ps lifetime. The formation of such a hydrogen-bond complex is consistent with the electronic density accumulation at the peripheral N atoms of the bpm moiety in the 3 MLCT state. The hydrogen-bonded state 3 MLCT decays to the ground state with a 65 ps lifetime. Such a short lifetime is likely associated with the efficient vibrational energy transfer from the 3 MLCT state to the solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Excited State Exchange Control of Photoinduced Electron Spin Polarization in Electronic Ground States

Ground-state electron spin polarization (ESP) is generated in radical elaborated (bpy)Pt(CAT-NN) and (bpy)Pt(CAT- p -Me 2 PhMe 2 -NN) (bpy = 5,5'-di- tert -butyl-2,2'-bipyridine, CAT = 3- tert -butylcatecholate, p -Ph = para -phenylene, NN = nitronylnitroxide). Photoexcitation produces an exchange-coupled, three-spin, charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to a 2 T 1 (T = chromophore excited spin triplet configuration) excited state. The SQ-bridge-NN bond torsions affect the magnitude of the excited state exchange interaction ( J SQ-NN ), which determines the 2 T 1 – 4 T 1 energy gap. Ground state ESP is dependent on the magnitude of J SQ-NN , and we postulate that this results from differences in 2 T 1 and 4 T 1 state mixing. Mechanisms that lead to the rapid transfer of the excited state ESP to the ground state are discussed. Although subnanosecond 2 T 1 state lifetimes are measured optically in solution, the ground state ESP decays very slowly at 20 K and is observable for more than a millisecond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗