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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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NASA NTRS2006

Electron-He(+) P-wave Elastic Scattering and Photoabsorption in Two-electron Systems

In a previous paper [Bhatia, Phys. Rev. A 69,032714 (2004)], electron-hydrogen P-wave scattering phase shifts were calculated using the optical potential approach based on the Feshbach projection operator formalism. This method is now extended to the singlet and triplet electron-He(+) P-wave scattering in the elastic region. Phase shifts are calculated using Hylleraas-type correlation functions with up to 220 terms. Results are rigorous lower bounds to the exact phase shifts and they are compared to phase shifts obtained from the method of polarized orbitals and close-coupling calculations. The continuum functions calculated here are used to calculate photoabsorption cross sections. Photoionization cross sections of He and photodetachment cross sections of H(-) are calculated in the elastic region, i.e. leaving He(+) and H in their respective ground states, and compared with previous calculations. Radiative attachment rates are also calculated.

Bhatia, A. K.↗
NASA NTRS2006

Quenching of Excited Na due to He Collisions

The quenching and elastic scattering of excited Sodium by collisions with Helium have been investigated for energies between 10(exp -13) eV and 10 eV. With the ab initio adiabatic potentials and nonadiabatic radial and rotational couplings obtained from multireference single- and double-excitation configuration interaction approach, we carried out scattering calculations by the quantum-mechanical molecular-orbital close-coupling method. Cross sections for quenching reactions and elastic collisions are presented. Quenching and elastic collisional rate coefficients as a function of temperature between 1 micro-K and 10,000 K are also obtained. The results are relevant to modeling non-LTE effects on Na D absorption lines in extrasolar planets and brown dwarfs.

Lin, C. Y.↗
NASA NTRS2006

Vibrational and rotational quenching of CO by collisions with H, He, and H2

Collisional quenching of molecular species is an important process in a variety of astrophysical environments including interstellar clouds, photodissociation regions, and cool stellar/planetary atmospheres. In this work, quantum mechanical scattering calculations are presented for the rotational and vibrational relaxation of rotationally-excited CO due to collisions with H, He and H2 for collision energies between 10(exp -6) and approx.15000/cm. The calculations were performed using the close-coupling approach and the l-labeled form of the coupled-states approximation. Cross sections and rate coefficients for the quenching of the v=0-2, j=0-6 levels of CO are presented and comparisons with previous calculations and measurements, where available, are provided.

Yang, Benhui↗
NASA NTRS2006

Electron Impact Excitation of Forbidden and Allowed Transitions in O(II)

The B-spline R-matrix method is used to investigate the electron impact excitation of forbidden and allowed transitions in singly ionized oxygen. The relativistic effects have been incorporated in the Breit-Pauli Hamiltonian. Flexible non-orthogonal sets of radial functions are used to obtain accurate target description and to represent the scattering functions. The 47 fine-structure levels of the 2s(sup 2)2p(sup 3), 2s2p(sup 4), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p and 2s(sup 2)2p(sup 2)3d configurations have been included in the scattering calculation. A calculation with 62 levels in the close-coupling expansion using the Breit-Pauli R-matrix (BPRM) method with orthogonal radial functions has also been carried out to check electron correlation, relativistic and channel coupling effects. The present results are in good agreement with the previous 16-level BPRM calculation by Montenegro et a1 (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1863-77) for the forbidden transitions, but differ from the 21-level BPRM calculation by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29). Our cross sections for the first forbidden (sup 4)S(sup o)-(sup 2)D(sup o)and resonance (sup 4)S(sup o)-2s(sup 2)p(sup 4) (sup 4)P transitions are in reasonably good agreement with the electron energy-loss and merged-beams experiment.

Tayal, S. S.↗
NASA NTRS2006

New Accurate Oscillator Strengths and Electron Excitation Collision Strengths for N1

The nonorthogonal orbitals technique in a multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities of N(I) lines. The relativistic effects are allowed by means of Breit-Pauli operators. The length and velocity forms of oscillator strengths show good agreement for most transitions. The B-spline R-matrix with pseudostates approach has been used to calculate electron excitation collision strengths and rates. The nonorthogonal orbitals are used for an accurate description of both target wave functions and the R-matrix basis functions. The 24 spectroscopic bound and autoionizing states together with 15 pseudostates are included in the close-coupling expansion. The collision strengths for transitions between fine-structure levels are calculated by transforming the LS-coupled K-matrices to K-matrices in an intermediate coupling scheme. Thermally averaged collision strengths have been determined by integrating collision strength over a Maxwellian distribution of electron energies over a temperature range suitable for the modeling of astrophysical plasmas. The oscillator strengths and thermally averaged collision strengths are presented for transitions between the fine-structure levels of the 2s(sup 2)p(sup 3) (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0), 2s2p(sup 4) (sup 4)P, 2s(sup 2)2p(sup 2)3s (sup 4)P, and (sup 2)P terms and from these levels to the levels of the 2s(sup 2)2p(sup 2)3p (sup 2)S(sup 0), (sup 4)D(sup 0), (sup 4)P(sup 0), (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0),2s(sup 2)2p(sup 2)3s(sup 2)D, 2s(sup 2)2p(sup 2)4s(sup 4)P, (sup 2)P, 2s(sup 2)2p(sup 2)3d(sup 2)P, (sup 4)F,(sup 2)F,(sup 4)P, (sup 4)D, and (sup 2)D terms. Thermally averaged collision strengths are tabulated over a temperature range from 500 to 50,000 K.

Tayal, S. S.↗
NASA NTRS2004

Accurate Cross Sections for Excitation of Resonance Transitions in Atomic Oxygen

Electron collision excitation cross sections for the resonance 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0), 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3s (sup 3)P(sup 0) and 2p(sup 4) (sup 3)P-2s2p(sup 5) (sup 3)P(sup 0) transitions have been calculated by using the R matrix with a pseudostates approach for incident electron energies from near threshold to 100 eV. The excitation of these transition sgives rise to strong atomic oxygen emission features at 1304, 1027, 989, 878, and 792 Angstrom in the spectra of several planetary atmospheres. We included 22 spectroscopic bound and autoionizing states and 30 pseudostates in the close-coupling expansion. The target wave functions are chosen to properly account for the important correlation and relaxation effects. The effect of coupling to the continuum is included through the use of pseudostates. The contribution of the ionization continuum is significant for resonance transitions. Measured absolute direct excitation cross sections of 0 I are reported by experimental groups from the Jet Propulsion Laboratory and Johns Hopkins University. Good agreement is noted for the 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0) transition (lambda 1304 Ang) with measured cross sections from both groups that agree well with each other. There is disagreement between experiments for other transitions. Our results support the measured cross sections from the Johns Hopkins University for the 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0) and 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transitions, while for the 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transition the agreement is switched to the measured cross sections from the Jet Propulsion Laboratory.

Tayal, S. S.↗
NASA NTRS2007

Low-energy Scattering of Positronium by Atoms

The survey reports theoretical studies involving positronium (Ps) - atom scattering. Investigations carried out in last few decades have been briefly reviewed in this article. A brief description of close-coupling approximation (CCA), the first-Born approximation (FBA) and the Born-Oppenheimer approximation (BOA) for Ps-Atom systems are made. The CCA codes of Ray et a1 [1-6] are reinvestigated using very fine mesh-points to search for resonances. The article advocates the need for an extended basis set & a systematic study using CCAs.

Ray, Hasi↗
NASA NTRS2008

Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

Bhatia, Anand K.↗
NASA NTRS2011

Gas-Generator Augmented Expander Cycle Rocket Engine

An augmented expander cycle rocket engine includes first and second turbopumps for respectively pumping fuel and oxidizer. A gas-generator receives a first portion of fuel output from the first turbopump and a first portion of oxidizer output from the second turbopump to ignite and discharge heated gas. A heat exchanger close-coupled to the gas-generator receives in a first conduit the discharged heated gas, and transfers heat to an adjacent second conduit carrying fuel exiting the cooling passages of a primary combustion chamber. Heat is transferred to the fuel passing through the cooling passages. The heated fuel enters the second conduit of the heat exchanger to absorb more heat from the first conduit, and then flows to drive a turbine of one or both of the turbopumps. The arrangement prevents the turbopumps exposure to combusted gas that could freeze in the turbomachinery and cause catastrophic failure upon attempted engine restart.

Greene, William D.↗
NASA NTRS2012

Further Examination of a Simplified Model for Positronium-Helium Scattering

While carrying out investigations on Ps-He scattering we realized that it would be possible to improve the results of a previous work on zero-energy scattering of ortho-positronium by helium atoms. The previous work used a model to account for exchange and also attempted to include the effect of short-range Coulomb interactions in the close-coupling approximation. The 3 terms that were then included did not produce a well-converged result but served to give some justification to the model. Now we improve the calculation by using a simple variational wave function, and derive a much better value of the scattering length. The new result is compared with other computed values, and when an approximate correction due to the van der Waals potential is included the total is consistent with an earlier conjecture.

DiRienzi, J.↗
NASA NTRS2013

Wind Tunnel Investigation of Passive Vortex Control and Vortex-Tail Interactions on a Slender Wing at Subsonic and Transonic Speeds

A wind tunnel experiment was conducted in the NASA Langley 8-Foot Transonic Pressure Tunnel to determine the effects of passive porosity on vortex flow interactions about a slender wing configuration at subsonic and transonic speeds. Flow-through porosity was applied in several arrangements to a leading-edge extension, or LEX, mounted to a 65-degree cropped delta wing as a longitudinal instability mitigation technique. Test data were obtained with LEX on and off in the presence of a centerline vertical tail and twin, wing-mounted vertical fins to quantify the sensitivity of the aerodynamics to tail placement and orientation. A close-coupled canard was tested as an alternative to the LEX as a passive flow control device. Wing upper surface static pressure distributions and six-component forces and moments were obtained at Mach numbers of 0.50, 0.85, and 1.20, unit Reynolds number of 2.5 million, angles of attack up to approximately 30 degrees, and angles of sideslip to +/-8 degrees. The off-surface flow field was visualized in cross planes on selected configurations using a laser vapor screen flow visualization technique. Tunnel-to-tunnel data comparisons and a Reynolds number sensitivity assessment were also performed. 15.

Erickson, Gary E.↗
NASA NTRS2014

An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines

We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

coefficients↗
NASA NTRS2016

K-Shell Photoabsorption and Photoionisation of Trace Elements I. Isoelectronic Sequences With Electron Number 3< or = N < or = 11

Context. With the recent launching of the Hitomi X-ray space observatory, K lines and edges of chemical elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn, can be resolved and used to determine important properties of supernova remnants, galaxy clusters and accreting black holes and neutron stars.Aims. The second stage of the present ongoing project involves the computation of the accurate photoabsorption and photoionisation cross sections required to interpret the X-ray spectra of such trace elements.Methods. Depending on target complexity and computer tractability, ground-state cross sections are computed either with the close-coupling Breit-Pauli R-matrix method or with the autostructure atomic structure code in the isolated-resonance approximation. The intermediate-coupling scheme is used whenever possible. In order to determine a realistic K-edge behaviour for each species, both radiative and Auger dampings are taken into account, the latter being included in the R-matrix formalism by means of an optical potential.Results. Photoabsorption and total and partial photoionisation cross sections are reported for isoelectronic sequences with electron numbers 3< or = N< or = 11. The Na sequence (N=11) is used to estimate the contributions from configurations with a 2s hole (i.e. [2s]) and those containing 3d orbitals, which will be crucial when considering sequences with N 11.Conclusions. It is found that the [2s/u] configurations must be included in the target representations of species with N> 11 as they contribute significantly to the monotonic background of the cross section between the L and K edges. Configurations with 3d orbitals are important in rendering an accurate L edge, but they can be practically neglected in the K-edge region.

atomic data / X-rays: general↗
NASA NTRS2018

New O+CO2 Scattering Cross Sections and Their Impact on Photochemical Atmospheric Escape of Oxygen from Mars

Dissociative recombination of O2+ and CO2+ molecular ions in the upper atmosphere of Mars is a major source of suprathermal (hot) oxygen atoms. A significant fraction of hot O atoms are sufficiently fast to overcome Mars' gravitational potential and escape to space. This mechanism is known as photochemical escape (PE) and found to be one of the major escape mechanisms presently active on Mars. The Mars Atmosphere and Volatile Evolution Mission (MAVEN) can constrain the PE rate from measurements of electron temperature and density and ion temperature and density. Escape probabilities of hot O can then be constructed from in-situ neutral densities and escaping O flux loss due to collisions with atmospheric background gases. Due to CO2 abundance in the upper atmosphere, O+CO2 scattering is the most important sink of the escaping hot O flux that strongly affects estimates of total atomic oxygen escape rate obtained from MAVEN data, as outlined above. New O+CO2 elastic and inelastic cross sections were constructed from first principles for collision energies from 0.01-5 eV. O(3P)+CO2 collisions were described using new 4D electronic potential energy surfaces (PESs) for restricted geometries. Three lowest triplet states of CO2 were considered for symmetric, bending, and asymmetric vibrational modes. The cross sections were determined from close-coupling calculations performed on individual surfaces using vibrating rotor approximations for CO2 molecule. Differential and momentum transfer cross sections, of use in energy transfer atmospheric models, were also constructed. The obtained cross sections are in excellent agreement with published results. Our new elastic cross sections are significantly smaller than assumed in earlier atmospheric escape models, resulting in larger photochemical escape rate of O from Mars, as estimated from a 1D escape model. Our results agree well with estimated hot O flux (about 9 x 10(sup 25) s(sup -1)) derived from altitude profiles of 130.4 nm O emission measured up to ~4,000 km by the Imaging Ultraviolet Spectrograph on MAVEN orbiter.

Atmospheric↗
NASA NTRS2023

Reliable Ignition of LOX Methane Propellants in Thermal Vacuum Environment

The goal of this project is to demonstrate reliable ignition of liquid oxygen-liquid methane at thermal vacuum conditions using a coil-on-plug (COP) sparking exciter. Testing will be performed using EP’s Frost-Mint cryogenic propellant test stand, using an engine updated based on data collected from previous engine testing at Plum Brook Station, to determine conditions under which the cryogenic propellants will consistently and reliably ignite. In FY22 the project successfully completed the following milestones. The cryogenic test stand Frost-Mint was upgraded to include an integrated vacuum tube and liquid nitrogen cooling system enabling cold vacuum ignition testing. The Integrated GN2/LN2 Ultra-Low-temperature Enclosure (IGLUE), a custom-built close-coupled heater exchanger shroud was designed, fabricated, tested and integrated into the test stand. The vacuum tube and IGLUE enabled the thruster body and propellants to be conditioned to temperatures and pressures desired. This work recreated the no-light conditions experienced during vehicle-level thermal vacuum testing and obtained thruster performance data and ignition imagery.

liquid oxygen↗
DOE OSTI2020

Atomizer for improved ultra-fine powder production

A concentric ring gas atomization nozzle with isolated gas supply manifolds is provided for manipulating the close-coupled atomization gas structure to improve the yield of atomized powders.

Rieken, Joel R.↗
DOE OSTI2021

SO3/H2SO4 continuous real-time sensor demonstration at a power plant

We present results from field testing of a new, innovative sensor developed to measure SO3/H2SO4 continuously and in real time at a coal-fired power plant. The system utilizes the sensitivity, specificity, and real-time capabilities of mid-infrared (Mid-IR) laser-based sensor technology, along with a heated, close-coupled cell mounted directly to a power plant duct. Measurements were made by the laser sensor over a 2-day period and compared to results from the accepted method, EPA 8A, which requires a 30-minute collection, labor intensive processing, and off-site analysis at a lab. In contrast to the condensation method, the laser sensor continuously samples flue gas and reports measurements of the concentration of SO3/H2SO4, SO2 ever second with unattended operation. This initial demonstration proved the sensor concept and paves the way for its use for optimizing sorbent injection used to neutralize SO3/H2SO4. Optimized sorbent injection will enable significant cost savings associated with efforts to mitigate the presence and effects of SO3/H2SO4 such as “Blue Plume”, air heater fouling, and duct corrosion. In particular, the real-time, actionable information will enable better control of additive injection in flex conditions and variable fuels.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

New correlated numerical methods for attosecond molecular single and double ionization

This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗