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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2021

Asynchronous quadratic control for constrained hidden markov jump linear systems with incomplete MTPM and MOCPM

Abstract This paper investigates the quadratic optimal control problem for constrained Markov jump linear systems with incomplete mode transition probability matrix (MTPM). Considering original system mode is not accessible, observed mode is utilized for asynchronous controller design where mode observation conditional probability matrix (MOCPM), which characterizes the emission between original modes and observed modes is assumed to be partially known. An LMI optimization problem is formulated for such constrained hidden Markov jump linear systems with incomplete MTPM and MOCPM. Based on this, a feasible state-feedback controller can be designed with the application of free-connection weighting matrix method. The desired controller, dependent on observed mode, is an asynchronous one which can minimize the upper bound of quadratic cost and satisfy restrictions on system states and control variables. Furthermore, clustering observation where observed modes recast into several clusters, is explored for simplifying the computational complexity. Numerical examples are provided to illustrate the validity.

Zhu, Jin↗
DOE OSTI2022

Effects of cosine tapering window on quantum phase estimation

Here, we provide a modification to the quantum phase estimation algorithm (QPEA) [Abrams and Lloyd, Phys. Rev. Lett. 83, 5162 (1999); Cleve et al., Proc. R. Soc. A 454, 339 (1998); Nielsen and Chuang, Quantum computation and quantum information, 2002.] inspired by classical windowing methods for spectral density estimation. From this modification we obtain an upper bound in the cost that implies a cubic improvement with respect to the algorithm's error rate. Numerical evaluation of the costs also demonstrates an improvement. Moreover, with similar techniques, we detail an iterative projective measurement method for ground state preparation that gives an exponential improvement over previous bounds using QPEA. Numerical tests that confirm the expected scaling behavior are also obtained. For these numerical tests we have used a lattice Thirring model as testing ground. Using well-known perturbation theory results, we also show how to more appropriately estimate the cost scaling with respect to state error instead of evolution operator error.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

QCD Constraints on Isospin-Dense Matter and the Nuclear Equation of State

Understanding the behavior of dense hadronic matter is a central goal in nuclear physics as it governs the nature and dynamics of astrophysical objects such as supernovae and neutron stars. Because of the nonperturbative nature of quantum chromodynamics (QCD), little is known rigorously about hadronic matter in these extreme conditions. Here, lattice QCD calculations are used to compute thermodynamic quantities and the equation of state of QCD over a wide range of isospin chemical potentials with controlled systematic uncertainties. Agreement is seen with chiral perturbation theory when the chemical potential is small. Comparison to perturbative QCD at large chemical potential allows for an estimate of the gap in the superconducting phase, and this quantity is seen to agree with perturbative determinations. Since the partition function for an isospin chemical potential μ I bounds the partition function for a baryon chemical potential μ B = 3 μ I / 2 , these calculations also provide rigorous nonperturbative QCD bounds on the symmetric nuclear matter equation of state over a wide range of baryon densities for the first time. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Structural snapshots of base excision by the cancer-associated variant MutY N146S reveal a retaining mechanism

Abstract DNA glycosylase MutY plays a critical role in suppression of mutations resulted from oxidative damage, as highlighted by cancer-association of the human enzyme. MutY requires a highly conserved catalytic Asp residue for excision of adenines misinserted opposite 8-oxo-7,8-dihydroguanine (OG). A nearby Asn residue hydrogen bonds to the catalytic Asp in structures of MutY and its mutation to Ser is an inherited variant in human MUTYH associated with colorectal cancer. We captured structural snapshots of N146S Geobacillus stearothermophilus MutY bound to DNA containing a substrate, a transition state analog and enzyme-catalyzed abasic site products to provide insight into the base excision mechanism of MutY and the role of Asn. Surprisingly, despite the ability of N146S to excise adenine and purine (P) in vitro, albeit at slow rates, N146S-OG:P complex showed a calcium coordinated to the purine base altering its conformation to inhibit hydrolysis. We obtained crystal structures of N146S Gs MutY bound to its abasic site product by removing the calcium from crystals of N146S-OG:P complex to initiate catalysis in crystallo or by crystallization in the absence of calcium. The product structures of N146S feature enzyme-generated β-anomer abasic sites that support a retaining mechanism for MutY-catalyzed base excision.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Cross-Section Measurements of Lambda(1405) Photoproduction from CLAS G12 Data

The nature of the Λ(1405) state remains an unsolved puzzle despite being predicted in 1959 and experimentally confirmed soon thereafter in 1961. It has an unusual line shape that deviates from a Breit-Wigner form, typically associated with resonances. Theoretical explanations of this first, excited Λ hyperon range from it being a three-quark state (uds) to being a dynamically generated, quasi-bound KN¯ molecule to consisting of a two-pole (two resonances) structure. None of these descriptions of Λ(1405) are universally accepted. Thus, there is a need for additional data on this notoriously cryptic state to help guide theoretical models. Measurements such as cross sections can assist to elucidate our understanding of resonances and how they’re produced. In this analysis, data from the CLAS g12 experiment were studied and differential cross-section measurements for Λ(1405) photoproduction were extracted. The results contained within this work are in relatively good agreement with prior photoproduction measurements (CLAS g11). Moreover, the energy range over which the existing measurements extend is expanded to higher values with these new results. These higher energy cross-section measurements should prove to be beneficial for subsequent analyses of Λ(1405).

Reed, Trevor↗
DOE OSTI2023

Enantioselective catalysts based on metal-organic framework-supported nucleotides

Adenosine triphosphate (ATP) and other nucleotides can be irreversibly bound to the metal-organic framework (MOF) MIL-101(Cr). Analysis of X-ray diffraction data suggests that the location of the adsorbed ATP molecule is in proximity of the Cr 3 clusters. Solid-state NMR and DFT calculations indicate that ATP is bound to MIL-101(Cr) through linkages of the terminal phosphate group with Cr(III) of the framework. In the presence of Cu(II) ions, the MOF-supported nucleotides can function as stable and reusable enantioselective heterogeneous catalysts for reactions like Diels-Alder and Michael addition. In conclusion, compared to the corresponding homogeneous nucleotide-based artificial metalloenzymes (ArMs), the MOF-supported nucleotide-based ArMs exhibit significantly enhanced activity and selectivity in certain cases, demonstrating their potential as a new class of enantioselective heterogeneous catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Stochastic Quasi-Newton Method in the Absence of Common Random Numbers

We present Q-SASS, a quasi-Newton method for unconstrained stochastic optimization that does not rely on common random numbers. Most existing quasi-Newton approaches leverage common random numbers to construct second-order updates. However, motivated by challenges in variational quantum algorithms—where such coordination is not possible—we consider the setting in which function values and gradients are accessible only through noisy probabilistic zeroth- and first-order oracles, and no common random numbers can be exploited. We derive high-probability tail bounds on the iteration complexity of our algorithm for nonconvex, convex, and strongly convex (more generally, those satisfying the PL condition) objective functions. Finally, we demonstrate the empirical benefits of our quasi-Newton updating scheme on both synthetic and quantum chemistry problems.

Complexity bound↗