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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Low quantum efficiency of μ-oxo iron bisporphyrin photocatalysts explained with femtosecond M-edge XANES

Bridged μ-oxo iron porphyrins serve as photocatalysts for oxidative organic transformations, but suffer from low photon-to-product efficiency. This low photochemical quantum yield is most commonly attributed to the short lifetime of a disproportionated TPPFe(II)/TPPFe(IV)=O state, but an alternate hypothesis suggests that the majority photoproduct is a catalytically inactive ligand-centered TPPFe(III)+/TPPFe(III)–O – ion pair. We use femtosecond optical and extreme ultraviolet (XUV) spectroscopy to investigate the early photodynamics of the μ-oxo iron bisporphyrin (TPPFe) 2 O and identify the primary loss mechanism. XUV spectroscopy probes 3p → 3d transitions, corresponding to M 2,3 -edge XANES spectra, and is a distinctive probe of the metal oxidation state. Excitation of the mixed π–π*/ligand-to-metal charge transfer (LMCT) band results in the formation of an iron(II)/iron(III) LMCT state in tens of femtoseconds. This state decays on a subpicosecond timescale to the ligand-centred iron(III) ion pair state, and no TPPFe(IV)=O species is observed within the sensitivity of the measurement. Finally, the lack of an iron(II)/iron(IV) XANES spectrum suggests that preferential formation of the inactive iron(III) ion pair state is a main cause of the low quantum yield of this and similar bisporphyrins.

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

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Increased inflammation in sanctuary sites may explain viral blips in HIV infection

Here, combined antiretroviral therapy (cART) suppress HIV-1 viral replication, such that viral load in plasma remains below the limit of detection in standard assays. However, intermittent episodes of transient viremia (blips) occur in a set of HIV-patients. Given that follicular hyperplasia occurs during lymphoid inflammation as a normal response to infection, it is hypothesised that when the diameter of the lymph node follicle (LNF) increases and crosses a critical size, a viral blip occurs due to cryptic viremia. To study this hypothesis, a theoretical analysis of a mathematical model is performed to find the conditions for virus suppression in all compartments and different scenarios of LNF size changes are simulated. According to the analysis, blips with duration of around 30 days arise when the diameter rise rate is between 0.02 and 0.03 days –1 . Moreover, the final diameter of the site is directly related to the steady states of the virus load after the occurrence of a blip. When the value of R 0 is around 2.1, to have a steady-state below the limit of detection after the viral blip, the maximum final diameters should be greater than 0.7 mm so that there is a relative loss of connection between compartments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

How the “main condition” of phase stability can explain the effect of the velocity deviation of secondary electrons in DC-biased single-sided multipactors

In this work, a “main condition” for phase stability has been employed to investigate the effects of the velocity deviation of the electrons in DC-biased single-sided multipactors (MPs). In a previous study [M. Mostajeran, Phys. Plasmas 21, 053108 (2014)], a stability equation was derived, where the secondary electron was assumed to have zero initial velocity and the phase deviation from the resonant phase was considered. In this work, both deviations in phase and velocity from the resonant condition are taken into account, assuming nonzero initial velocity for the secondary electrons. Using the main condition for stability, it is shown that MP discharge can rise in situations, where large velocity deviations from initial velocity and large phase deviations from resonant phase exist. This is contrary to what can be predicted on the basis of the “simple stability condition.” This result is further confirmed by numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Communication: The H{sub 2}@C{sub 60} inelastic neutron scattering selection rule: Expanded and explained

Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H{sub 2} translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H{sub 2}@C{sub 60} TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Mean-velocity profile of smooth channel flow explained by a cospectral budget model with wall-blockage

A series of recent studies has shown that a model of the turbulent vertical velocity variance spectrum (Fvv) combined with a simplified cospectral budget can reproduce many macroscopic flow properties of turbulent wall-bounded flows, including various features of the mean-velocity profile (MVP), i.e., the “law of the wall”. While the approach reasonably models the MVP’s logarithmic layer, the buffer layer displays insufficient curvature compared to measurements. The assumptions are re-examined here using a direct numerical simulation (DNS) dataset at moderate Reynolds number that includes all the requisite spectral and co-spectral information. Starting with several hypotheses for the cause of the “missing” curvature in the buffer layer, it is shown that the curvature deficit is mainly due to mismatches between (i) the modelled and DNS-observed pressure-strain terms in the cospectral budget and (ii) the DNS-observed Fvv and the idealized form used in previous models. By replacing the current parameterization for the pressure-strain term with an expansive version that directly accounts for wall-blocking effects, the modelled and DNS reported pressure-strain profiles match each other in the buffer and logarithmic layers. Forcing the new model with DNS-reported Fvv rather than the idealized form previously used reproduces the missing buffer layer curvature to high fidelity thereby confirming the “spectral link” between Fvv and the MVP across the full profile. A broad implication of this work is that much of the macroscopic properties of the flow (such as the MVP) may be derived from the energy distribution in turbulent eddies (i.e., Fvv) representing the microstate of the flow, provided the link between them accounts for wall-blocking.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

The rotation-vibration structure of the SO 2 C 1 B 2 state explained by a new internal coordinate force field

A new quartic force field for the SO 2 C ~ 1 B 2 state has been derived, based on high resolution data from S 16 O 2 and S 18 O 2 . Included are eight b 2 symmetry vibrational levels of S 16 O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1 . Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Generalized logarithmic scaling for high-order moments of the longitudinal velocity component explained by the random sweeping decorrelation hypothesis

Expressions for the logarithmic variations of the normalized turbulent longitudinal velocity ($\overline{u^2p}^+$)1/p with normalized distance z/δ from a boundary for high-order (p) moments in the intermediate region of wall bounded flows characterized by thickness δ are derived. The ansatz that ($\overline{u^2p}^+$)1/p variation in ln(z/δ) originates from a compound effect of random sweeping and -1 power-law scaling in the longitudinal velocity spectrum E u (k) is discussed, where k is the wavenumber. Using velocity time series sampled above a uniform ice sheet, an E u (k) ~ k-1 scaling is confirmed for kz < 1 and kδ > 1. The data were then used to analyze assumptions required for the utility of the random sweeping decorrelation (RSD) hypothesis connecting the k-1 power-law with log-scaling in ($\overline{u^2p}^+$)1/p. It has been found out that while the RSD hypothesis is operationally applicable to scales associated with attached eddies bounded by kz < 1 and kδ > 1, significant interactions among high-order turbulent velocity and velocity increments lead to the conclusion that the RSD hypothesis cannot be exactly valid. Lastly, its operational utility stems from the observations that some of the interaction terms among the high-order velocity and velocity increments act in opposite directions thereby canceling their additive effects in RSD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Can high-Tc superconductivity in cuprates be explained by the conventional BCS theory?

For overdoped cuprates, it is believed that the normal state behaves as an ordinary Fermi liquid while the superconducting state conforms to the BCS theory. We have put these beliefs to the test by a comprehensive experiment in which over two thousand cuprate films were synthesized by molecular beam epitaxy and studied in great detail and precision. Here in this paper, we compare our key experimental results to various proposed explanations based on BCS theory extended to dirty d-wave superconductors, including the cases of strong (unitary) and weak (Born) scattering on impurities. The discrepancies seem insurmountable, and point to the need to develop the theory further, likely beyond the canonical BCS paradigm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Explaining an unusual electromigration behavior—A comprehensive experimental and theoretical analysis using finite element method

In metallic interconnects, it is generally assumed that electromigration (EM) failure location is independent of the applied electrical current and always occurs at the highest-current-density area. Our experiments show otherwise. We designed an Al interconnect that alters its failure location by only varying the applied current density. The failure occurs near the high for a current above 2 × 10 7 A/cm 2 , but at a location with 59% of the maximum for lower current densities. Thermoreflectance thermal imaging is employed to gather time-dependent high-resolution spatial temperature distributions of the Al interconnect during EM. More importantly, we propose a computationally inexpensive 2D finite element method that tracks EM evolution in time and matches well with the observations from different experimental conditions. A detailed analysis covering the major driving forces of EM is carried out to understand the complex physics behind EM. The atomic depletion rate contributed by each force is quantitatively studied. By examining the results from every tested experimental condition, the model reveals that the temperature gradient is the key reason causing atomic depletion near the failure location. Graphical illustrations and qualitative analysis are provided to intuitively show the key findings of our work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Adjustments to the law of the wall above an Amazon forest explained by a spectral link

Modification to the law of the wall represented by a dimensionless correction function ϕ RSL (z/h) is derived using atmospheric turbulence measurements collected at two sites in the Amazon in near-neutral stratification, where z is the distance from the forest floor and h is the mean canopy height. The sites are the Amazon Tall Tower Observatory for z/h∈ [1,2.3] and the Green Ocean Amazon (GoAmazon) site for z/h∈ [1,1.4]. Here, a link between the vertical velocity spectrum E ww (k) (k is the longitudinal wavenumber) and ϕ RSL is then established using a co-spectral budget (CSB) model interpreted by the moving-equilibrium hypothesis. The key finding is that ϕ RSL is determined by the ratio of two turbulent viscosities and is given as ν t,BL /ν t,RSL, where ν t,RSL = (1/A)∫$^{∞}_{0}$ τ(k)E ww (k)dk, ν t,BL = k v (z−d)u * , τ(k) is a scale-dependent decorrelation time scale between velocity components, A = C R /(1−C I ) = 4.5 is predicted from the Rotta constant C R = 1.8, and the isotropization of production constant C I = 3/5 given by rapid distortion theory, k v is the von Kármán constant, u * is the friction velocity at the canopy top, and d is the zero-plane displacement. Because the transfer of energy across scales is conserved in E ww (k) and is determined by the turbulent kinetic energy dissipation rate (ε), the CSB model also predicts that ϕ RSL scales with L BL /L d , where L BL is the length scale of attached eddies to z = d, and L d = u$_{*}^{3}$/ε is a macro-scale dissipation length.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Analytic rate theory of polariton relaxation that explains long polariton lifetime

Hybridization of a molecular exciton with a quantized photon creates a polariton. Despite extensive experimental investigations, the apparent lifetime of the exciton–polariton is not well-understood. For this work, we examined the steady-state population dynamics for a Holstein–Tavis–Cumming Hamiltonian to illuminate the long-term polaritonic dynamics and lifetime of the exciton–polariton in an optical cavity. For a realistic description of polariton relaxation, cavity loss and various exciton decay channels are included in the model. We found that in the presence of weak but finite exciton loss, the apparent lifetime of the lower polariton coincides with the out-of-cavity exciton lifetime and is independent of cavity-matter detuning. This is a simple explanation for the experimentally observed lifetimes for exciton polaritons and theoretically justifies the dark state reservoir hypothesis. Furthermore, if the upper polariton is initially populated, the system reaches the steady state very quickly, leading to single-exponential polariton relaxation. Starting from the lower polariton leads to a longer pre-steady-state time period, leading to double-exponential relaxation. Finally, we considered the effect of site orientational disorders and the exciton frequency disorderers. Under the collective limit, the effects of this disorder can be included in Fermi’s golden rule population dynamics without explicit sampling. For the exciton energy disorders, numerical calculations are needed. Our theoretical framework is applicable to interpret exciton–polariton experiments, especially related to the measured apparent lifetime of polaritons.

Chemical dynamics↗
DOE OSTI2014

Steeper declines in forest photosynthesis than respiration explain age-driven decreases in forest growth

Significance Advancing our understanding of how and why forests dynamically change in their productivity is important to predict the future change. The traditional view of forest dynamics originated by Kira, Shidei, and Odum suggests a decline in net primary productivity [or gross primary productivity (GPP) − autotrophic respiration (R a )] in aging forests due to stabilized GPP and continuously increased R a . We found that, in contrast to the traditional view, both GPP and R a decline in aging forests while GPP decreases more rapidly than R a does, and thus generalize the alternative hypothesis initiated by Ryan and colleagues with a large dataset. We presented a new quantitative model to describe forest dynamics that can be incorporated into ecosystem models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The role of momentum transfer during incoherent neutron scattering is explained by the energy landscape model

Significance Quasielastic neutron scattering (QENS) has been used for > 40 y to study complex systems. Fascinating questions remain. The neutron has to be a de Broglie wave packet to obtain dynamics information on biological systems. During its interaction with a proton in a protein, the wave packet puts pressure on the proton and its environment. The protein acts like an ideal spring and by Hooke’s law transiently stores the energy produced by the pressure. On leaving, the wave packet regains essentially the full energy. However, during the passage, fluctuations in the sample change the neutron energy slightly and broaden the energy spectrum. The results call for a reexamination of the theory of quasielastic neutron scattering from complex systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Temporal variability largely explains top-down/bottom-up difference in methane emission estimates from a natural gas production region

Here, this study spatially and temporally aligns top-down and bottom-up methane emission estimates for a natural gas production basin, using multiscale emission measurements and detailed activity data reporting. We show that episodic venting from manual liquid unloadings, which occur at a small fraction of natural gas well pads, drives a factor-of-two temporal variation in the basin-scale emission rate of a US dry shale gas play. The midafternoon peak emission rate aligns with the sampling time of all regional aircraft emission studies, which target well-mixed boundary layer conditions present in the afternoon. A mechanistic understanding of emission estimates derived from various methods is critical for unbiased emission verification and effective greenhouse gas emission mitigation. Our results demonstrate that direct comparison of emission estimates from methods covering widely different timescales can be misleading.

03 NATURAL GAS↗
DOE OSTI2018

Crimping-induced structural gradients explain the lasting strength of poly L -lactide bioresorbable vascular scaffolds during hydrolysis

Biodegradable polymers open the way to treatment of heart disease using transient implants (bioresorbable vascular scaffolds, BVSs) that overcome the most serious complication associated with permanent metal stents—late stent thrombosis. Here, we address the long-standing paradox that the clinically approved BVS maintains its radial strength even after 9 mo of hydrolysis, which induces a ~40% decrease in the poly L-lactide molecular weight (Mn). X-ray microdiffraction evidence of nonuniform hydrolysis in the scaffold reveals that regions subjected to tensile stress during crimping develop a microstructure that provides strength and resists hydrolysis. These beneficial morphological changes occur where they are needed most—where stress is localized when a radial load is placed on the scaffold. We hypothesize that the observed decrease in Mn reflects the majority of the material, which is undeformed during crimping. Thus, the global measures of degradation may be decoupled from the localized, degradation-resistant regions that confer the ability to support the artery for the first several months after implantation.

59 BASIC BIOLOGICAL SCIENCES↗