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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Two-State Reactivity in Iron-Catalyzed Alkene Isomerization Confers σ-Base Resistance

A low-coordinate, high spin (S = 3/2) organometallic iron(I) complex is a catalyst for the isomerization of alkenes. A combination of experimental and computational mechanistic studies supports a mechanism in which alkene isomerization occurs by the allyl mechanism. Importantly, while substrate binding occurs on the S = 3/2 surface, oxidative addition to an η 1 -allyl intermediate only occurs on the S = 1/2 surface. In conclusion, since this spin state change is only possible when the alkene substrate is bound, the catalyst has high immunity to typical σ-base poisons due to the antibonding interactions of the high spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Radiative lifetimes and dipole moments of the A 2Sigma/+/, B 2Sigma /+/, and C 2Sigma/+/ states of OH

After describing independent theoretical studies of the eigenfunctions of the X 2Pi and excited A 2Sigma(+), B 2Sigma(+), and C 2Sigma(+) states of OH, results are presented for the transition dipole moments connecting each excited state to the others and to the ground state. The radiative lifetimes derived from calculation of the bound-bound and bound-free vibrational band transition probabilities are compared with measured values, confirming recent measurements of the A 2Sigma(+) and C 2Sigma(+) states but not the lifetimes measured for the B 2Sigma(+) state.

Langhoff, S. R.↗
DOE OSTI2024

Underlying Roles of Polyol Additives in Promoting CO2 Capture in PEI/Silica Adsorbents

Solid-supported amines having low molecular weight branched poly(ethylenimine) (PEI) physically impregnated into porous solid supports are promising adsorbents for CO2 capture. Co-impregnating short-chain poly(ethylene glycol) (PEG) together with PEI alters the performance of the adsorbent, delivering improved amine efficiency (AE, mol CO2 sorbed / mol N) and faster CO2 uptake rates. To uncover the physical basis for this improved gas capture performance, we probed the distribution and mobility of the polymers in the pores via small angle neutron scattering (SANS), solid-state NMR, and molecular dynamic (MD) simulation studies. SANS and MD simulations reveal that PEG displaces wall-bound PEI, making amines more accessible for CO2 sorption. Solid-state NMR and MD simulation suggest intercalation of PEG into PEI domains, separating PEI domains and reducing amine-amine interactions, providing potential PEG-rich and amine-poor interfacial domains that bind CO2 weakly via physisorption while providing facile pathways for CO2 diffusion. Contrary to a prior literature hypothesis, no evidence is obtained for PEG facilitating PEI mobility in solid supports. Instead, the data suggest that PEG chains coordinate to PEI, form larger bodies with reduced mobility compared to PEI alone. We also demonstrate promising CO2 uptake and desorption kinetics at varied temperatures, given by favorable amine distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1970

Method of statistical filtering

Minimal formula for bounding the cross correlation between a random forcing function and the state error when this correlation is unknown is used in optimal linear filter theory applications. Use of the bound results in overestimation of the estimation-error covariance.

Battin, R. H.↗
NASA NTRS2018

A Common Probe Design for Multiple Planetary Destinations

Atmospheric probes have been successfully flown to planets and moons in the solar system to conduct in-situ measurements. They include the Pioneer Venus multi-probes, the Galileo Jupiter probe, and Huygens probe. Probe mission concepts to five destinations, including Venus, Jupiter, Saturn, Uranus, and Neptune, have all utilized similar-shaped aeroshells and concept of operations, namely a 45 deg sphere cone shape with high density heatshield material and parachute system for extracting the descent vehicle from the aeroshell. Each concept designed its probe to meet specific mission requirements and to optimize mass, volume, and cost. At the 2017 IPPW, NASA Headquarters postulated that a common aero-shell design could be used successfully for multiple destinations and missions. This "common probe" design could even be assembled with multiple copies, properly stored, and made available for future NASA missions, potentially realizing savings in cost and schedule and reducing the risk of losing technologies and skills difficult to sustain over decades. Thus the NASA Planetary Science Division funded a study to investigate whether a common probe design could meet most, if not all, mission needs to the five planetary destinations with extreme entry environments. The Common Probe study involved four NASA Centers and addressed these issues, including constraints and inefficiencies that occur in specifying a common design.Study methodology: First, a notional payload of instruments for each destination was defined based on priority measurements from the Planetary Science Decadal Survey. Steep and shallow entry flight path angles (EFPA) were defined for each planet based on qualification and operational g-load limits for current, state-of-the-art instruments. Interplanetary trajectories were then identified for a bounding range of EFPA. Next, 3-DoF simulations for entry trajectories were run using the entry state vectors from the interplanetary trajectories. Aeroheating correlations were used to generate stagnation point convective and radiative heat flux profiles for several aeroshell shapes and entry masses. High fidelity thermal response models for various TPS materials were used to size stagnation point thicknesses, with margins based on previous studies. Backshell TPS masses were assumed based on scaled heat fluxes from the heatshield and also from previous mission concepts.

Hwang, Helen H.↗
DOE OSTI2025

What to Support When You’re Compressing

Over the last nearly 20 years, lossy compression has become an essential aspect of HPC applications’ data pipelines, allowing them to overcome limitations in storage capacity and bandwidth and, in some cases, increase computational throughput and capacity. However, with the adoption of lossy compression comes the requirement to assess and control the impact lossy compression has on scientific outcomes. In this work, we take a major step forward in describing the state of practice and by characterizing workloads. We examine applications’ needs and compressors’ capabilities across 9 different supercomputing application domains. We present 24 takeaways that provide best practices for applications, operational impacts for facilities achieving compressed data, and gaps in application needs not addressed by production compressors that point towards opportunities for future compression research.

Error-Bounded Lossy Compression↗
DOE OSTI2024

Experimental upper bounds for resonance-enhanced entangled two-photon absorption cross section of indocyanine green

Resonant intermediate states have been proposed to increase the efficiency of entangled two-photon absorption (ETPA). Although resonance-enhanced ETPA (r-ETPA) has been demonstrated in atomic systems using bright squeezed vacuum, it has not been studied in organic molecules. We investigate for the first time r-ETPA in an organic molecular dye, indocyanine green (ICG), when excited by broadband entangled photons in near-IR. Similar to many reported virtual state mediated ETPA (v-ETPA) measurements, no r-ETPA signals are measured, with an experimental upper bound for the cross section placed at 6(±2) × 10 −23 cm 2 . In addition, the classical resonance-enhanced two-photon absorption (r-TPA) cross section of ICG at 800 nm is measured for the first time to be 20(±13) GM, where 1 GM equals 10 −50 cm 4 s, suggesting that having a resonant intermediate state does not significantly enhance two-photon processes in ICG. Furthermore, the spectrotemporally resolved emission signatures of ICG excited by entangled photons are also presented to support this conclusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Higgs trilinear coupling and the scale of new physics

We consider modifications of the Higgs potential due to new physics at high energy scales. These upset delicate cancellations predicted by the Standard Model for processes involving Higgs bosons and longitudinal gauge bosons, and lead to a breakdown of the theory at high energies. We focus on modifications of the Higgs trilinear coupling and use the violation of tree-level unitarity as an estimate of the scale where the theory breaks down. We obtain a completely model-independent bound of $ \underset{\sim }{<} $ 13 TeV for an order-1 modification of the trilinear. We argue that this bound can be saturated only in fine-tuned models, and the scale of new physics is likely to be much lower. The most stringent bounds are obtained from amplitudes involving multiparticle states that are not conventional scattering states. Our results show that a future determination of the Higgs cubic coupling can point to a well-defined scale of new physics that can be targeted and explored at future colliders.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Three exceptions to the Grossman-Nir bound

A bstract We show that the Grossman-Nir (GN) bound, Br( K L → $$ {\pi}^0\nu \overline{\nu} $$ π 0 ν ν ¯ ) ≤ 4 . 3 Br( K + → $$ {\pi}^{+}\nu \overline{\nu} $$ π + ν ν ¯ ), can be violated in the presence of light new physics with flavor violating couplings. We construct three sample models in which the GN bound can be violated by orders of magnitude, while satisfying all other experimental bounds. In the three models the enhanced branching ratio Br( K L → π 0 + inv) is due to K L → π 0 Φ 1, K L → π 0 Φ 1 Φ 1 , K L → $$ {\pi}^0{\psi}_1{\overline{\psi}}_1 $$ π 0 ψ 1 ψ ¯ 1 transitions, respectively, where Φ 1 ( ψ 1 ) is a light scalar (fermion) that escapes the detector. In the three models Br( K + → π + + inv) remains very close to the SM value, while Br( K L → π 0 + inv) can saturate the present KOTO bound. Besides invisible particles in the final state (which may account for dark matter) the models require additional light mediators around the GeV-scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum error correction in the black hole interior

We study the quantum error correction properties of the black hole interior in a toy model for an evaporating black hole: Jackiw-Teitelboim gravity entangled with a non-gravitational bath. After the Page time, the black hole interior degrees of freedom in this system are encoded in the bath Hilbert space. We use the gravitational path integral to show that the interior density matrix is correctable against the action of quantum operations on the bath which (i) do not have prior access to details of the black hole microstates, and (ii) do not have a large, negative coherent information with respect to the maximally mixed state on the bath, with the lower bound controlled by the black hole entropy and code subspace dimension. Thus, the encoding of the black hole interior in the radiation is robust against generic, low-rank quantum operations. For erasure errors, gravity comes within an O (1) distance of saturating the Singleton bound on the tolerance of error correcting codes. For typical errors in the bath to corrupt the interior, they must have a rank that is a large multiple of the bath Hilbert space dimension, with the precise coefficient set by the black hole entropy and code subspace dimension.

2D gravity↗
DOE OSTI2022

An energetics assessment of benzo[ a ]tetracene and benzo[ a ]pyrene as triplet–triplet annihilation emitters

Optical upconversion (UC) of low energy photons into high energy photons enables solar cells to harvest photons with energies below the band gap of the absorber, reducing the transmission loss. UC based on triplet–triplet annihilation (TTA) in organic chromophores can upconvert photons from sunlight, albeit with low conversion efficiency. We utilize three energy-based criteria to assess the UC potential of TTA emitters in terms of the quantum yield (QY) and the anti-Stokes shift. The energy loss in the singlet pathway of an emitter encounter complex, where a high energy photon is emitted, determines whether a chromophore may undergo TTA. The energy loss in the triplet pathway, which is the main competing process, impacts the TTA QY. The energy difference between the lowest singlet and triplet excitation states in TTA emitters sets an upper bound for the anti-Stokes shift of TTA-UC. Using the energetic criteria evaluated by time-dependent density functional theory (TDDFT) calculations, we find that benzo[a]tetracene, benzo[a]pyrene, and their derivatives are promising TTA emitters. The energetics assessment and computer simulations could be used to efficiently discover and design more candidate high-performance TTA emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A log-barrier Newton-CG method for bound constrained optimization with complexity guarantees

Abstract We describe an algorithm based on a logarithmic barrier function, Newton’s method and linear conjugate gradients that seeks an approximate minimizer of a smooth function over the non-negative orthant. We develop a bound on the complexity of the approach, stated in terms of the required accuracy and the cost of a single gradient evaluation of the objective function and/or a matrix-vector multiplication involving the Hessian of the objective. The approach can be implemented without explicit calculation or storage of the Hessian.

O’Neill, Michael↗
DOE OSTI2023

Risk-Constrained Reinforcement Learning for Inverter-Dominated Power System Controls

Here, this paper develops a risk-aware controller for grid-forming inverters (GFMs) to minimize large frequency oscillations in GFM inverter-dominated power systems. To tackle the high variability from loads/renewables, we incorporate a mean-variance risk constraint into the classical linear quadratic regulator (LQR) formulation for this problem. The risk constraint aims to bound the time-averaged cost of state variability and thus can improve the worst-case performance for large disturbances. The resulting risk-constrained LQR problem is solved through the dual reformulation to a minimax problem, by using a reinforcement learning (RL) method termed as stochastic gradient-descent with max-oracle (SGDmax). In particular, the zero-order policy gradient (ZOPG) approach is used to simplify the gradient estimation using simulated system trajectories. Numerical tests conducted on the IEEE 68-bus system have validated the convergence of our proposed SGDmax for GFM model and corroborate the effectiveness of the risk constraint in improving the worst-case performance while reducing the variability of the overall control cost.

Frequency control↗
DOE OSTI2024

A study of nuclear structure of light nuclei at the electron–ion collider

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and types of core clusters, and the presence of excess neutrons. Despite the prevalence of tightly bound cluster formations in low-lying states, understanding the correlation between clusters and their formation mechanisms remains incomplete. This exploring study investigates nuclear clustering at the electron–ion collider (EIC) using simulations based on the modified BeAGLE model. By simulating collisions involving e+ 9 Be, e+ 12 C, and e+ 16 O nuclei, we find that the average energy of particles and the system size ratios of particles at forward rapidity exhibit sensitivity to alpha clustering and its various configurations. These findings offer valuable insights into the dynamics of nuclear clustering and its implications for future studies at the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1977

The influence of autoionization accompanied by excitation on dielectronic recombination and ionization equilibrium

In the process of dielectronic recombination, the doubly excited state formed by radiationless capture may autoionize preferentially into an excited state of the recombining ion. This additional autoionization process has not been discussed in previous treatments of dielectronic recombination. The dielectronic recombination rates for certain nonhydrogenic Fe ions, although still larger than the direct radiative recombination rates, are found to be substantially reduced by the inclusion of the additional autoionization rate in the branching ratio for the stabilizing radiative transition. Consequently, the temperatures of maximum equilibrium abundance are significantly lower than those predicted by recent calculations. Finally, the radiative energy loss rate coefficients are calculated for radiation processes involving electron Fe-ion collisions in high-temperature plasmas. Electron impact excitation of resonance line radiation is the dominant radiative cooling mechanism in steady-state plasmas at temperatures where ions with bound electrons are abundant. However, it is found that the radiation emitted during dielectronic recombination can be more important than direct recombination radiation and bremsstrahlung.

Jacobs, V. L.↗
NASA NTRS1984

Stress intensity factors in a reinforced thick-walled cylinder

An elastic thick-walled cylinder containing a radial crack is considered. It is assumed that the cylinder is reinforced by an elastic membrane on its inner surface. The model is intended to simulate pressure vessels with cladding. The formulation of the problem is reduced to a singular integral equation. Various special cases including that of a crack terminating at the cylinder-reinforcement interface are investigated and numerical examples are given. Results indicate that in the case of the crack touching the interface the crack surface displacement derivative is finite and consequently the stress state around the corresponding crack tip is bounded; and generally, for realistic values of the stiffness parameter, the effect of the reinforcement is not very significant.

Tang, R.↗
NASA NTRS1985

The enigma of the Uranian satellites' orbital eccentricities

The eccentricity decay times for the Uranian satellites are calculated using recent observations (Brown et al., 1982) of the diameters and orbital elements of the satellites and assuming reasonable dissipation functions and rigidities for icy satellites. For the outer two satellites, Titania and Oberon, the decay times are found to be very long, whereas the inner three satellites, Miranda, Ariel, and Umbriel, have decay times on the order of 10 to the 7th to 10 to the 8th years and have a near-commensurability in their mean motions that cannot force their eccentricities. There are several possible solutions for the lack of resonant forcing: (1) the reported eccentricities are incorrect, and are very nearly zero, (2) the reported mean motions are incorrect, and an exact commensurability exists, (3) the physical properties assumed for the satellites are grossly in error, and (4) the system is evolving rapidly, perhaps from a previous state of higher eccentricity. A new lower bound of about 17,000 on the dissipation function of Uranus is calculated from the mass of Ariel and its proximity to Uranus.

Squyres, S. W.↗
NASA NTRS1986

Transpression as the main deformational event in an Archaean greenstone belt, northeastern Minnesota

Deformed and metamorphosed sedimentary and volcanic rocks of the Vermilion district constitute an Archean greenstone belt trending east-west between higher grade rocks of the Vermilion Granitic Complex to the north and the Giants Range batholith to the south. Metamorphic grade is low throughout, being lowest in the center of the belt (chlorite zone of the greenschist facies). All the measured strain, a cleavage or schistosity, and a mineral lineation in this belt are attributed to the main phase of deformation D sub 2 that followed an earlier nappe-forming event D sub 1, which left little evidence of penetrative fabric. Previous work assumed that the D sub 2 deformation resulted from north-south compression across the district. It is now believed that a significant component of this deformation resulted from dextral shear across the whole region. Thus the Vermilion fault, a late-state largely strike-slip structure that bounds the Vermilion district to the north, may simply be the latest, most brittle expression of a shear regime that was much more widespread in space and time. Features that are indicative of shear include ductile shear zones with sigmoidal foliation patterns, highly schistose zones with the development of shear bands, feldspar clasts or pyrite cubes with asymmetric pressure shadows, and the fact that the asymmetry of the F sub 2 folds is predominantly Z for at least 15 km south of the Vermilion fault.

Hudleston, P. J.↗