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Results for “lower and upper parameter bounds”

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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Environmental Influences on Deep Convective Upscale Growth Rate in Central Argentina From a Convection‐Permitting Simulation

This study uses a convection‐permitting model simulation to describe the environmental conditions under which convective upscale growth occurs in central Argentina, particularly examining environmental parameters when deep convection initially forms that could differentiate the rate of initial upscale growth. Simulated mesoscale convective systems (MCSs) are separated into slow and rapid growth by the rate of spatial growth from convection initiation until reaching the MCS scale. A low‐level jet (LLJ) is found more frequently near the deep convection that experiences rapid growth to an MCS, but its presence alone is not predictive of rapid growth. Using spatially‐averaged parameters, we find that rapid growth to MCSs also occurs in environments that are significantly more thermodynamically favorable with greater low‐level moisture and instability. Fewer significant differences are found in the kinematic environment with only the 0–2 km vertical wind shear magnitude being significantly larger for rapid growth MCSs compared to slow growth MCSs, potentially related to LLJs often peaking near this height. When focusing only on MCSs with the slowest and fastest growth rates, elevated‐layer shear is significantly smaller for very rapid growth MCSs, suggesting elevated‐layer shear may help discriminate between the upper and lower bounds of growth rate. Finally, when upscale growth occurs near the Sierras de Córdoba (SDC) with a LLJ present, rapid growth is also supported by favorable wind shear orientation. However, this does not hold for upscale growth occurring away from the SDC, highlighting the importance of interpreting shear direction relative to the orientation of features initiating deep convection.

Sasaki, Clayton R. S. [Univ. of Washington, Seattl↗
DOE OSTI2024

Search for photons above 10 18 eV by simultaneously measuring the atmospheric depth and the muon content of air showers at the Pierre Auger Observatory

The Pierre Auger Observatory is the most sensitive instrument to detect photons with energies above 1 0 17 eV . It measures extensive air showers generated by ultrahigh energy cosmic rays using a hybrid technique that exploits the combination of a fluorescence detector with a ground array of particle detectors. The signatures of a photon-induced air shower are a larger atmospheric depth of the shower maximum ( X max ) and a steeper lateral distribution function, along with a lower number of muons with respect to the bulk of hadron-induced cascades. In this work, a new analysis technique in the energy interval between 1 and 30 EeV ( 1 EeV = 1 0 18 eV ) has been developed by combining the fluorescence detector-based measurement of X max with the specific features of the surface detector signal through a parameter related to the air shower muon content, derived from the universality of the air shower development. No evidence of a statistically significant signal due to photon primaries was found using data collected in about 12 years of operation. Thus, upper bounds to the integral photon flux have been set using a detailed calculation of the detector exposure, in combination with a data-driven background estimation. The derived 95% confidence level upper limits are 0.0403, 0.01113, 0.0035, 0.0023, and 0.0021 km − 2 sr − 1 yr − 1 above 1, 2, 3, 5, and 10 EeV, respectively, leading to the most stringent upper limits on the photon flux in the EeV range. Compared with past results, the upper limits were improved by about 40% for the lowest energy threshold and by a factor 3 above 3 EeV, where no candidates were found and the expected background is negligible. The presented limits can be used to probe the assumptions on chemical composition of ultrahigh energy cosmic rays and allow for the constraint of the mass and lifetime phase space of super-heavy dark matter particles. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Provably accurate simulation of gauge theories and bosonic systems

Quantum many-body systems involving bosonic modes or gauge fields have infinite-dimensional local Hilbert spaces which must be truncated to perform simulations of real-time dynamics on classical or quantum computers. To analyze the truncation error, we develop methods for bounding the rate of growth of local quantum numbers such as the occupation number of a mode at a lattice site, or the electric field at a lattice link. Our approach applies to various models of bosons interacting with spins or fermions, and also to both abelian and non-abelian gauge theories. We show that if states in these models are truncated by imposing an upper limit Λ on each local quantum number, and if the initial state has low local quantum numbers, then an error at most ϵ can be achieved by choosing Λ to scale polylogarithmically with ϵ − 1 , an exponential improvement over previous bounds based on energy conservation. For the Hubbard-Holstein model, we numerically compute a bound on Λ that achieves accuracy ϵ , obtaining significantly improved estimates in various parameter regimes. We also establish a criterion for truncating the Hamiltonian with a provable guarantee on the accuracy of time evolution. Building on that result, we formulate quantum algorithms for dynamical simulation of lattice gauge theories and of models with bosonic modes; the gate complexity depends almost linearly on spacetime volume in the former case, and almost quadratically on time in the latter case. We establish a lower bound showing that there are systems involving bosons for which this quadratic scaling with time cannot be improved. By applying our result on the truncation error in time evolution, we also prove that spectrally isolated energy eigenstates can be approximated with accuracy ϵ by truncating local quantum numbers at Λ = polylog ( ϵ − 1 ) .

Tong, Yu↗
DOE OSTI2023

Probing High-Temperature Amine Chemistry: Is the Reaction NH 3 + NH 2 ⇌ N 2 H 3 + H 2 Important?

The reaction NH 3 + NH 2 ⇌ N 2 H 3 + H 2 (R1) has been identified as a key step to explain experimental results for pyrolysis and oxidation of ammonia. However, no direct experimental or theoretical evidence for the reaction has been reported. In the present work, the reaction was studied by ab initio theory and by reinterpretation of experimental data. We could not locate a transition state for R1 occurring as a direct process, but alternative mechanisms yielded an upper bound to k 1 of 1.5 × 10 13 exp(–58.9 kcal mol –1 /RT) cm 3 mol –1 s –1 over 1000–2500 K, several orders of magnitude lower than values applied in modeling. Consistent with the theoretical work, re-evaluation of NH 3 pyrolysis data supported a very low value of k 1 . However, this finding opens up a novel unresolved issue. Current kinetic models cannot capture the NH 3 oxidation behavior in a number of laminar flow reactor and jet-stirred reactor experiments without adopting an improbably high value for k 1 . Furthermore, important oxidation steps might be underestimated or missing from mechanisms.

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

Mutual information bounded by Fisher information

We derive a general upper bound to mutual information in terms of the Fisher information. The bound may be further used to derive a lower bound for the Bayesian quadratic cost. These two provide alternatives to other inequalities in the literature (e.g., the van Trees inequality) that are useful also for cases where the latter ones give trivial bounds. We then generalize them to the quantum case, where they bound the Holevo information in terms of the quantum Fisher information. We illustrate the usefulness of our bounds with a case study in quantum phase estimation. Here, they allow us to adapt to mutual information (useful for global strategies where the prior plays an important role), the known and highly nontrivial bounds for the Fisher information in the presence of noise. The results are also useful in the context of quantum communication, both for continuous and discrete alphabets. Published by the American Physical Society 2025

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Burst Pressure Solutions of Thin and Thick-Walled Cylindrical Vessels

Pressure vessels (PVs) are widely used in the energy industry. Accurate burst pressure is critical to structural design and safe operation for both thin and thick-walled PVs. The traditional strength theories utilized a single-parameter material property, such as the yield stress or the ultimate tensile stress (UTS) to develop failure models for determining the yield or ultimate pressure carrying capacity in the PV design. The UTS-based Barlow formula is a typical burst pressure model developed from the Tresca strength theory that provides the basis for developing regulation rules and failure models for different industry design codes, such as ASME BPVC, ASME B31.3, and ASME B31G, among others. In order to reduce the conservatism of the Tresca strength model, ASME BPVC recently adapted failure models developed from the von Mises strength theory for the PV design and analysis. It has been commonly accepted that the burst pressure of pipelines depends on the UTS and strain hardening exponent, n, of the pipeline steel. An average shear stress yield theory was thus developed, and the Zhu-Leis solution of burst pressure was obtained as a function of UTS and n for thin-walled line pipes. Experiments showed that the Zhu-Leis solution provides an accurate, reliable prediction of burst pressure for defect-free thin-walled pipes. In order to extend the Zhu–Leis solution to thick-walled cylindrical PVs, this paper defined three new flow stresses, modified the traditional strength theories, and obtained three new burst pressure solutions that are valid for both thin and thick-walled cylindrical vessels. The proposed flow stresses are able to describe the tensile strength and the plastic flow response of PVs for a strain hardening steel. The associated strength theories were then developed in terms of the Tresca, von Mises, and Zhu-Leis yield criteria. From these new strength theories, three burst pressure solutions were obtained for thick-walled cylinders, where the von Mises solution is an upper bound prediction, the Tresca solution is a lower bound prediction, and the Zhu-Leis solution is an intermediate prediction of burst pressure for thick-walled cylinders. Lastly, the proposed burst pressure solutions were evaluated and validated by two large datasets of full-scale burst tests for thick-walled tubes and for thin-walled pipes.

42 ENGINEERING↗
DOE OSTI2023

Quantum error correction from complexity in Brownian SYK

We study the robustness of quantum error correction in a one-parameter ensemble of codes generated by the Brownian SYK model, where the parameter quantifies the encoding complexity. The robustness of error correction by a quantum code is upper bounded by the “mutual purity” of a certain entangled state between the code subspace and environment in the isometric extension of the error channel, where the mutual purity of a density matrix ρAB is the difference $\mathcal{F}$ p ($A : B$) ≡ $\mathrm{T}$r $p^{2}_{AB}$ - $\mathrm{T}$r $p^{2}_{A}$ $\mathrm{T}$r $p^{2}_{B}$. We show that when the encoding complexity is small, the mutual purity is O(1) for the erasure of a small number of qubits (i.e., the encoding is fragile). However, this quantity decays exponentially, becoming O(1/N) for O(log N) encoding complexity. Further, at polynomial encoding complexity, the mutual purity saturates to a plateau of O(e -N ). We also find a hierarchy of complexity scales associated to a tower of subleading contributions to the mutual purity that quantitatively, but not qualitatively, adjust our error correction bound as encoding complexity increases. In the AdS/CFT context, our results suggest that any portion of the entanglement wedge of a general boundary subregion A with sufficiently high encoding complexity is robustly protected against low-rank errors acting on A with no prior access to the encoding map. From the bulk point of view, we expect such bulk degrees of freedom to be causally inaccessible from the region A despite being encoded in it.

1/N expansion↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗