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All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Atomic Data and Spectral Line Intensities for Ar XII

Electron impact collision strengths; energy levels; oscillator strengths and spontaneous radiative decay rates are calculated for Ar XII. The configurations used are 2s(exp 2)2p(exp 3), 2s2p(exp4), 2p(exp 5), 2s22p23s, 2s(exp 2)2p(exp 2)3p, and 2s(exp 2)2p(exp 2)3d giving rise to 72 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies: 35,70, 105, 140 and 175 Ry. They are complemented by Coulomb-Born limits towards infinite collision energy for forbidden transitions and line strengths for optically allowed transitions. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8)-101(exp 14) cm(exp -3) at an electron temperature of log T(sub e)/K = 6.4, corresponding to maximum abundance of Ar XII. Relative spectral line intensities are calculated.

Eissner, W.↗
NASA NTRS2004

Atomic Data and Spectral Line Intensities for Ar XII

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ar XII. The configurations used are 2s(sup 2)p(sup 3), 2s(sup 2)p(sup 4), 2p(sup 5), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p, and 2s(sup 2)2p(sup 2)3d giving rise to 72 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies: 35, 70, 105, 140 and 175 Ry. They are complemented by Coulomb-Born limits towards infinite collision energy for forbidden transitions and line strengths for optically allowed transitions. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8)-10(exp 14)/cm(exp 3) at an electron temperature of log T(sub e)/K = 6.4, corresponding to maximum abundance of AR-XII. Relative spectral line intensities are calculated.

Eissner, W.↗
NASA NTRS2001

Atomic Data and Spectral Line Intensities for Ne III

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ne III. The configurations used are 2s(sup 2) 2p(sup 4),2s2p(sup 5),2s(sup 2) 2p(sup 3)3s, and 2s(sup 2)3p(sup 3)3d giving rise to 57 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies, 5, 10, 15, 20, and 25 Ry. Excitation rate coefficients are calculated by assuming a Maxwellian electron velocity distribution at an electron temperature of logT,(K)=5.0, corresponding to maximum abundance of Ne III. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8)-10(exp 14) per cubic centimeter. Relative spectral line intensities are calculated. Proton excitation rates between the lowest three levels have been included in the statistical equilibrium equations. The predicted Ne III line intensities are compared with SERTS rocket measurements of a solar active region and of a laboratory EUV light source.

Bhatia, A. K.↗
NASA NTRS2001

Atomic Data and Spectral Line Intensities for Ni XXI

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ni XXI. The configurations used are 2s(sup 2)2p(sup 4), 2s2p(sup 5), 2p(sup 6), 2s(sup 2)2p(sup 3)3s, and 2s(sup 2)3p(sup 3)3d giving rise to 58 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies, 85, 170, 255, 340, and 425 Ry. Excitation rate coefficients are calculated by assuming a Maxwellian electron velocity distribution at an electron temperature of log T(sub e)(K)=6.9, corresponding to maximum abundance of Ni XXI. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities 10(exp 8)-10(exp 14) per cubic centimeter. Relative spectral line intensities are calculated. Proton excitation rates between the lowest three levels have been included in the statistical equilibrium equations. The predicted intensity ratios are compared with available observations.

Bhatia, A. K.↗
DOE OSTI2025

Emerging tension between isospin symmetry and nuclear deformation at 𝐴 = 78

Since the nuclear interaction is, to first order, isospin independent, simple relationships can be derived for 𝐸⁢2 strengths across isobaric analog states within an isobaric triplet. At the same time, there is a well-known relationship between the 2 + excitation energy and the 𝐵(𝐸⁢2;2 + → 0 + ) transition strength in deformed even-even nuclei. Here, we highlight a tension between these two trends in the 𝐴 = 78 isobaric triplet. Recent level-energy determinations indicate that the proton-rich member of the triplet, 78 Zr, is strongly deformed while recent lifetime measurements in 78 Sr and 78 Y, as extrapolated into 78 Zr, would imply that 78 Zr is weakly deformed. Furthermore, we explore the implications of this apparent contradiction and explore potential solutions.

59 ≤ A ≤ 89↗
NASA NTRS1975

K-alpha X-rays from cosmic ray oxygen

Equilibrium charge fractions are calculated for subrelativistic cosmic ray oxygen ions in the interstellar medium. These are used to determine the expected flux of K-alpha rays arising from atomic processes for a number of different postulated interstellar oxygen spectra. Relating these results to the diffuse X-ray background measured at the appropriate energy level suggests an observable line feature. If the flux of low energy cosmic ray oxygen is sufficiently large, K-alpha X-ray line emission from these nuclei will comprise a significant fraction of the total diffuse flux at approximately 0.6 keV. A satellite borne detector with a resolution greater than 30 percent could observe this feature if the subrelativistic interstellar cosmic ray oxygen spectrum is as large as certain theoretical estimates expressed in the text.

Pravdo, S. H.↗
NASA NTRS1993

Predissociation linewidths in O2 B3Sigma-sub-u(-) (v = 0,2)

Results are presented of measurements of the rotational and fine-structure level-specific linewidths in v = 0 and v = 2 of the O2 B3Sigma-sub-u(-) state, which were carried out using laser-induced fluorescence techniques applied to Schumann-Runge absorption transitions from vibrationally excited O2 X3Sigma-sub-g(-) system. These linewidths represent the first measurements reflecting relative predissociation rates among the B-state levels. The linewidths were found to vary considerably among the various energy levels.

Cosby, P. C.↗
NASA NTRS2000

Consensus Assignments for Water Vapor Lines Not Assigned on the HITRAN Database: 13,200 to 16,500/cm

There are nearly 800 water Vapor-lines in the 13,200-16,500/cm region that do not have rovibrational assignments in the HITRAN database. The positions and intensities in the database were determined by Mandin et al., but assignments could not be determined at that time. Polyansky, et al. have now assigned over 600 of the unassigned lines in the 11,200-16,500/cm region. Schwenke has also given rovibrational assignments to many of these unassigned lines throughout the visible and near-infrared. Both articles changed the assignments of some HITRAN lines. Carleer et al. extend assignments to some weaker lines measured by them on new spectra with excellent signal/noise. However, some lines measured by Mandin et al. were omitted by Carleer, et al. because of blends due to lower spectral resolution. The rovibrational assignments of Polyansky et al. completely agree with those in Schwenke's article for only about 200 lines. However, Schwenke's ab initio line list is available on his internet site (http://ccf.arc.nasa.gov/-dschwenke). A detailed comparison of the Polyansky et al.line list, the Carleer et al.line list, and Schwenke's ab initio line list shows a larger number of agreements. In many cases the disagreement is only about the vibrational and/or rotational upper level, while there is agreement on the lower state assignment and energy level, "E", which is of primary importance for atmospheric applications. We will present a line list of "consensus" assignments in the 13,200-16,500/cm region for consideration of inclusion on the HITRAN and GEISA databases. This will substantially reduce the number of unassigned lines on the databases in this spectral region.

Giver, Lawerence P.↗
NASA NTRS2020

Exploring the Limits of the Data-Model-Theory Synergy: “Hot” MW Transitions for Rovibrational IR Studies

In order to further improve the accuracy of rovibrational IR line lists generated from the “Best Theory +Reliable High-resolution Experiment” (BTRHE) strategy from 0.01-0.05 cm-1, or 300-1500 MHz, to ~10 MHz, we explore the current limits of the Data-Model-Theory synergy by examining the accuracy and consistency of existing data, then propose that “hot” bands in microwave (MW) spectra is the solution we need for future enhancements. The Ames SO2 J=0-20 rovibrational energy levels computed on the semi-empirically refined Ames-2 potential energy surface (PES) are fit to the Effective Hamiltonian (EH) model regularly used in the experimental infrared (IR) analysis for SO2 isotopologues. In the fitted EH(Ames) model, the rotational constants A/B/C and all 5 quartic centrifugal distortion constants display clear, systematic, and consistent patterns along the vibrational state energy or quanta. Such consistent patterns may facilitate the vibrational assignments for MW hot bands and extract more information from high temperature MW spectra. Some EH(Expt) analyses were carried out with the lowest order Coriolis Coupling term, C1. Their constants should not be directly compared with other EH(Expt) and EH(Ames) results. After excluding them, our  = EH(Ames)- EH(Expt) analyses for 5 isotopologues (626, 636, 646, 628 and 828) indicates some loss of accuracy and consistency starting from vibrational states as low as 22 or 1000 cm-1. Some EH parameters, e.g. K, may have relative deviations as large as 50-100% and totally lose any recognizable patterns. This simply means that current EH(Expt) models do not have the system-wide consistency we need to further refine the EH(Ames) and Ames rovibrational IR line lists. A large part of such defects are probably inherited from the limited precision of experimental line positions, i.e. 1E-3 ~ 1E-4 cm-1, or 3-30 MHz. This is confirmed in a series of truncation tests using the Ames data. Although the EH(Ames) consistency may help identify unreliable rovibrational EH(Expt) parameters, and make reliable predictions for minor isotopologues and unobserved vibrational bands, we believe only the highly accurate “hot” MW transitions can provide real enhancements for EH(Expt) accuracy and consistency. “Hot” MW spectra should play a more significant role in the future synergy of Data, Model, and Theory in the field of rovibrational IR studies.

Xinchuan Huang↗
NASA NTRS1994

The Infrared Spectrum of H2S From 1 to 5 Microns

The absorption spectra of H2S from 2000 to 11,147 cm(exp -1) have been obtained with spectral resolutions of 0.006, 0.012, and 0.021 cm(exp -1) using the Fourier transform spectrometer at Kitt Peak National Observatory. The transitions of 21 bands have been assigned for the first time and 9 others reanalyzed so that accurate energy levels, band origins, and rotational parameters could be determined. The analysis of these data revealed some remarkable features in the energy spectrum, e.g., fourfold clustering of rotational levels belonging to the symmetric and asymmetric components of local mode manifolds at a high degree of stretching excitation. This paper reports fitted vibrational parameters and predicted band origins of H2S-32 up to 12,735 cm(exp -1). It also presents the degenerate rotational constants and upper state energies of (301)-(202) and (311)-(212) at 1 micron as illustrations of clustering in the local mode limit.

Alexander D. Bykov↗
NASA NTRS2003

Atomic Data and Emission Line Intensities for CA VII

In the present work we calculate energy levels, transition probabilities and electron-ion collisional excitation rates for the 3s(sup 2)3p(sup 2), 3s3p(sup 3) and 3s(sup 2)3p3d configurations of the silicon-like ion Ca VII. The total number of intermediate coupling levels considered is 27. Collision strengths are calculated at seven incident electron energies: 8, 10, 15, 20, 30,40 and 60 Ry, using the Distorted Wave approximation and a 5-configuration model. Excitation rate coefficients are calculated by assuming a Maxwellian distribution of velocities and are used to calculate level populations and line emissivities under the assumption of statistical equilibrium. Line intensity ratios are calculated and compared with observed values measured from SERTS and SOHO/CDS spectra. The diagnostic potential of Ca VII is demonstrated, with particular emphasis on the possibility to measure the Ne/Ca relative abundance through simultaneous observations of Ca VII and N VI lines. Ca VII proves to be an excellent tool for the study of the FIP effect in the solar transition region.

Landi, E.↗
NASA NTRS1977

Molecular cluster theory of CO chemisorption on a nickel /100/ surface

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO:Ni5 cluster in C sub 4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Ellis, D. E.↗
DOE OSTI2025

Suppressing Polaronic Defect–Photocarrier Interaction in Halide Perovskites by Pre-distorting Its Lattice

In halide perovskites, photocarriers can have strong polaronic interactions with point defects. For iodide-deficient MAPbI 3 , we found that the Fermi level can shift significantly by 0.6–0.7 eV upon light illumination. This energy level shift is accompanied by the formation of deep electron traps. These experimental observations are consistent with the formation of a Pb–Pb dimer when photoexcited electrons are trapped at an iodide vacancy. Interestingly, we found that this polaronic interaction is suppressed when a portion of MA + cations is replaced by smaller Cs + ions. Density functional theory calculations reveal that Cs-doping can reduce the distance between two Pb atoms across an iodide vacancy, even without electron trapping. The predistortion of the lattice induced by cation replacement resembles the Pb–Pb dimer formed by electron trapping at the defect site, which explains the suppression of light-induced effects observed in the experiment. Furthermore, our finding unveils a counterintuitive strategy to enhance the photostability of halide perovskites by preintroducing distortions into its lattice.

14 SOLAR ENERGY↗
NASA NTRS1981

Collisional excitation of electron Landau levels in strong magnetic fields

The cross sections for the excitation and deexcitation of the quantized transverse energy levels of an electron in a magnetic field are calculated for electron-proton and electron-electron collisions in light of the importance of the cross sections for studies of X-ray pulsar emission. First-order matrix elements are calculated using the Dirac theory of the electron, thus taking into account relativistic effects, which are believed to be important in accreting neutron stars. Results for the collisional excitation of ground state electrons by protons are presented which demonstrate the importance of proton recoil and relativistic effects, and it is shown that electron-electron excitations may contribute 10 to 20% of the excitation rate from electron-proton scattering in a Maxwellian plasma. Finally, calculations of the cross section for electron-proton small-angle scattering are presented which lead to relaxation rates for the electron velocity distribution which are modified by the magnetic field, and to a possible increase in the value of the Coulomb logarithm.

Langer, S. H.↗
DOE OSTI2024

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refinement of MLIPs, initially trained on a dataset constructed via ab initio molecular dynamics (AIMD) simulations, supplemented by adaptive biasing forces, to enrich the sampling of catalytically relevant configurations. Our results reveal that by incorporating collective variables that capture the behavior of the reactant molecule, as well as additional frames that describe the dynamic response of the catalytic surface, it is possible to enhance considerably the accuracy of predicted energies and forces. By employing enhanced sampling schemes in the refinement of the MLIP, we systematically explore the potential energy surface, leading to a refined MLIP capable of predicting DFT-level energies and forces and replicating key geometric characteristics of the catalytic system. The resulting free energy landscapes at several temperatures provide a detailed view of the thermodynamics and dynamics of methane activation. Specifically, as methane approaches and dissociates on the catalytic surface, the process involves the dynamic interplay of CH 4 and the Ni catalyst that includes both enthalpic and entropic contributions. The progression towards the transition state involves an CH 4 moiety that is increasingly restrained in its ability to rotate or translate, while the stage following the transition state is characterized by a notable rise of the Ni atom that interacts with the cleaved C–H bond. Furthermore, this leads to an increase in the mobility of the adsorbed species, a feature that becomes more pronounced at higher temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Analysis of the economics of photovoltaic-diesel-battery energy systems for remote applications

Computer simulations were conducted to analyze the performance and operating cost of a photovoltaic energy source combined with a diesel generator system and battery storage. The simulations were based on the load demand profiles used for the design of an all photovoltaic energy system installed in the remote Papago Indian Village of Schuchuli, Arizona. Twenty year simulations were run using solar insolation data from Phoenix SOLMET tapes. Total energy produced, energy consumed, operation and maintenance costs were calculated. The life cycle and levelized energy costs were determined for a variety of system configurations (i.e., varying amounts of photovoltaic array and battery storage).

Brainard, W. A.↗
NASA NTRS1986

Cell performance and defect behavior in proton-irradiated lithium-counterdoped n(+)p silicon solar cells

Lithium-counterdoped n(+)p silicon solar cells were irradiated by 10-MeV protons, and their performance was determined as a function of fluence. It was found that the cell with the highest lithium concentration exhibited the higher radiation resistance. Deep-level transient spectroscopy studies of deep-level defects were used to identify two lithium-related defects. Defect energy levels obtained after the present 10-MeV irradiations were found to be markedly different than those observed after previous 1-MeV electron irradiations. However, the present DLTS data are consistent with previous suggestion by Weinberg et al. (1984) of a lithium-oxygen interaction which tends to inhibit formation of an interstitial boron-oxygen defect.

Weinberg, I.↗
NASA NTRS1997

A Study of the Use of Contact Loading to Simulate Low Velocity Impact

Although numerous studies on the impact response of laminated composites have been conducted, there is as yet no agreement within the composites community on what parameter or parameters are adequate for quantifying the severity of an impact event. One of the more interesting approaches that has been proposed uses the maximum contact force during impact to "quantify" the severity of the impact event, provided that the impact velocity is sufficiently low. A significant advantage of this approach, should it prove to be reliable, is that quasi-static contact loading could be used to simulate low velocity impact. In principle, a single specimen, loaded quasi-statically to successively increasing contact loads could be used to map the entire spectrum of damage as a function of maximum contact force. The present study had as its objective assessing whether or not the maximum contact force during impact is a suitable parameter for characterizing an impact. The response of [+/-60/0(sub 4)/+/-60/0(sub 2)](sub s) laminates fabricated from Fiberite T300/934 graphite epoxy and subjected to quasi-static contact loading and to low velocity impact was studied. Three quasi-static contact load levels - 525 lb., 600 lb., and 675 lb. - were selected. Three impact energy levels - 1.14 ft.-lb., 2.0 ft.-lb., and 2.60 ft.-lb. - were chosen in an effort to produce impact events in which the maximum contact forces during the impact events were 525 lb., 600 lb., and 625 lb., respectively. Damage development was documented using dye-penetrant enhanced x-ray radiography. A digital image processing technique was used to obtain quantitative information about the damage zone. Although it was intended that the impact load levels produce maximum contact forces equal to those used in the quasi-static contact experiments, larger contact forces were developed during impact loading. In spite of this, the damage zones developed in impacted specimens were smaller than the damage zones developed in specimens subjected to the corresponding quasi-static contact loading. The impacted specimens may have a greater tendency to develop fiber fracture, but, at present, a quantitative assessment of fiber fracture is not available. In addressing whether or not contact force is an adequate metric for describing the severity of an impact event, the results of this study suggest that it is not. In cases where the quasi-static load level and the maximum contact force during impact were comparable, the quasi-statically loaded specimens consistently developed larger damage zones. It should be noted, however, that using quasi-static damage data to forecast the behavior of impacted material may give conservative estimates of the residual strength of impacted composites.

Highsmith, Alton L.↗