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Results for “linear scaling”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Study of the Bose-Einstein correlations of same-sign pions in proton-lead collisions

Correlations of same-sign charged pions are analysed using proton-lead collision data collected by the LHCb experiment at a nucleon-nucleon centre-of-mass energy of 5.02 TeV, corresponding to an integrated luminosity of 1.06 nb -1 . Bose-Einstein correlations are observed in the form of an enhancement of pair production for same-sign charged pions with a small four-momentum difference. The dependence of the correlation radius and the intercept parameter on the reconstructed charged-particle multiplicity is investigated. The measured correlation radii scale linearly with the cube root of the reconstructed charged-particle multiplicity, being compatible with predictions of hydrodynamic models on the collision system evolution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Soft gravitons in the BFSS matrix model

BFSS proposed that asymptotically flat M-theory is dual to a large N limit of the matrix quantum mechanics describing N nonrelativistic D0-branes. Recent insights on the soft symmetries of any quantum theory of gravity in asymptotically flat space are applied to the BFSS matrix model. It is shown that soft gravitons are realized by submatrices whose rank is held fixed in the large N M-theory limit, rather than the usual linear scaling with N for hard gravitons. The soft expansion is identified with the large N expansion and the soft theorem becomes a universal formula for the quantum mechanical scattering of such submatrix excitations. This formula is shown to be the Ward identity of large type IIA U(1) RR asymptotic gauge symmetry in the matrix model, whose asymptotic boundaries are at future and past timelike infinity.

1/N Expansion↗
DOE OSTI2023

Aqueous phosphate detection using Eu(acac) 3

Currently, the majority of phosphate-sensitive phosphors reported in literature are metal-based complexes that require complicated and expensive synthesis to prepare. Here, in this study, we investigate the phosphate detecting capabilities of an inexpensive off-the-shelf phosphor: Eu(acac) 3 . We characterize its phosphate sensitivity as a function of sensor concentration and find that the quenching coefficient is inversely proportional to sensor concentration. This results in the limit-of-detection scaling linearly with sensor concentration. We determine its concentration-independent sensitivity to be 1.558 ± 0.012, which results in our lowest sensor concentration (44 μM) having a limit-of-detection of 3.39 ± 0.68 μM. We also find that for phosphate concentrations less than the sensor concentration, the fluorescence intensity ratio behaves linearly, but transitions to a non-linear functionality as the phosphate concentration exceeds the sensor concentration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

GeantV: Results from the Prototype of Concurrent Vector Particle Transport Simulation in HEP

Full detector simulation was among the largest CPU consumers in all CERN experiment software stacks for the first two runs of the Large Hadron Collider. In the early 2010s, it was projected that simulation demands would scale linearly with increasing luminosity, with only partial compensation from increasing computing resources. The extension of fast simulation approaches to cover more use cases that represent a larger fraction of the simulation budget is only part of the solution, because of intrinsic precision limitations. The remainder corresponds to speeding up the simulation software by several factors, which is not achievable by just applying simple optimizations to the current code base. In this context, the GeantV R&D project was launched, aiming to redesign the legacy particle transport code in order to benefit from features of fine-grained parallelism, including vectorization and increased locality of both instruction and data. This paper provides an extensive presentation of the results and achievements of this R&D project, as well as the conclusions and lessons learned from the beta version prototype.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Lax-Oleinik-Type Formulas and Efficient Algorithms for Certain High-Dimensional Optimal Control Problems

Two of the main challenges in optimal control are solving problems with state-dependent running costs and developing efficient numerical solvers that are computationally tractable in high dimension. In this paper, we provide analytical solutions to certain optimal control problems whose running cost depends on the state variable and with constraints on the control. We also provide Lax-Oleinik-type representation formulas for the corresponding Hamilton-Jacobi partial differential equations with state-dependent Hamiltonians. Additionally, we present an efficient, grid-free numerical solver based on our representation formulas, which is shown to scale linearly with the state dimension, and thus, to overcome the curse of dimensionality. Using existing optimization methods and the min-plus technique, we extend our numerical solvers to address more general classes of convex and nonconvex initial costs. We demonstrate the capabilities of our numerical solvers using implementations on a central processing unit (CPU) and a field-programmable gate array (FPGA). In several cases, our FPGA implementation obtains over a 10 times speedup compared to the CPU, which demonstrates the promising performance boosts FPGAs can achieve. Furthermore, our numerical results show that our solvers have the potential to serve as a building block for solving broader classes of high-dimensional optimal control problems in real-time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Efficient Computation of Doppler-Broadened Elastic Scattering Kernel Moments Using Ladder-Operator Formulation

Anefficient routine for computing Legendre moments of the Doppler-broadened elastic scattering kernel, including resonance scattering effects, has been implemented in the ISOXML module of Griffin. Isotropic scattering in the center-of-mass system and the ideal gas model for target motion are assumed. A ladder-operator formulation is introduced to compute all Legendre moments from order 0 to N simultaneously, enabling near-linear scaling of computational cost with respect to the maximum Legendre order. A physics-based strategy for constructing outgoing energy grids has also been developed, in which a tailored base grid is combined with adaptive refinement to maintain accuracy while limiting the number of outgoing energy points. For energies between resonances, a constant cross-section model is employed to further reduce computational cost. In addition, a quantitative criterion is derived to determine isotope-wise cut-off incident energies based on a prescribed up-scattering probability coverage. For 238U, up to incident energies of approximately 75, 230, and 661 eV at 294, 900, and 2500 K (corresponding to a 2% up-scattering probability threshold), computation of P0 kernels requires 1–8 s and computation of P0–P5 kernels requires 0.4–4 min using a single thread, while maintaining 1–3% relative error in up-scattering probability. These results demonstrate that the proposed formulation enables accurate and computationally practical Doppler-broadened kernel generation for online multigroup cross-section production in Griffin.

Doppler-broadening↗
DOE OSTI2021

Application of the locally self-consistent embedding approach to the Anderson model with non-uniform random distributions

Highlights: • Typical Medium Theory (TMT) for the Anderson Localization. • Locally Self-Consistent Multiple Scattering Method (LSMS) for Random Disordered Systems. • Linear Scaling Computational Method for Random Disordered Systems. We apply the recently developed embedding scheme for the locally self-consistent method to random disorder electrons systems. The method is based on the locally self-consistent multiple scattering theory and the typical medium theory. The locally self-consistent multiple scattering theory divides a system into many small designated local interaction zones. The subsystem within each local interaction zone is embedded in a self-consistent field from the typical medium theory. This approximation allows the study of random systems with large numbers of sites. We present results for the three dimensional Anderson model with different random disorder potential distributions. Using the typical density of states as an indicator of Anderson localization, we find that the method can capture the localization for commonly studied disorder potentials. These include the uniform distribution, the Gaussian distribution, and even the unbounded Cauchy distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

High purity 47 Sc production using high-energy photons and natural vanadium targets

We report Scandium-47 ( 47 Sc) is of high value for targeted radiotherapy and theranostics; we report a novel, cost-effective approach to produce extremely high-purity 47 Sc via photonuclear irradiation of natural vanadium. Irradiations at bremsstrahlung end-point energies below 26 and at 38 MeV produce > 99.99% and 98.8 ± 3.1% pure 47 Sc (respectively). Linear scaling of experimental data suggests producing 100+ mCi quantities of 47 Sc may be feasible via this approach. Future research into refinement and scale-up to support pre-clinical and clinical research with this production pathway is recommended.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Catalytic resonance theory for parametric uncertainty of programmable catalysis

Microkinetic models are useful tools for screening catalytic materials; however, errors in their input parameters can lead to significant uncertainty in model predictions of catalyst performance. Here, in this work, we investigate the impact of linear scaling and Brønsted-Evans-Polanyi relation parametric uncertainty on microkinetic predictions of programmable-catalyst performance. Two case studies are considered: a generic A-to-B prototype reaction and the oxygen evolution reaction (OER). The results show that error-unaware models can accurately predict trends and, for the prototype reaction, values of optimal waveform parameters. The specific model parameters driving output uncertainty are identified via variance-based global sensitivity analysis. However, predictions of dynamic rate enhancement can decrease when uncertainty is propagated into the models. In both cases, we identify operating conditions where the programmable catalyst achieves a rate enhancement of at least one order of magnitude despite parametric uncertainty in the model, supporting programmable catalysis as a viable strategy for exceeding the Sabatier limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Separable physics-informed DeepONet: Breaking the curse of dimensionality in physics-informed machine learning

The deep operator network (DeepONet) has shown remarkable potential in solving partial differential equations (PDEs) by mapping between infinite-dimensional function spaces using labeled datasets. However, in scenarios lacking labeled data, the physics-informed DeepONet (PI-DeepONet) approach, which utilizes the residual loss of the governing PDE to optimize the network parameters, faces significant computational challenges, particularly due to the curse of dimensionality. This limitation has hindered its application to high-dimensional problems, making even standard 3D spatial with 1D temporal problems computationally prohibitive. Additionally, the computational requirement increases exponentially with the discretization density of the domain. Here, to address these challenges and enhance scalability for high-dimensional PDEs, we introduce the Separable physics-informed DeepONet (Sep-PI-DeepONet). This framework employs a factorization technique, utilizing sub-networks for individual one-dimensional coordinates, thereby reducing the number of forward passes and the size of the Jacobian matrix required for gradient computations. By incorporating forward-mode automatic differentiation (AD), we further optimize computational efficiency, achieving linear scaling of computational cost with discretization density and dimensionality, making our approach highly suitable for high-dimensional PDEs. We demonstrate the effectiveness of Sep-PI-DeepONet through three benchmark PDE models: the viscous Burgers’ equation, Biot’s consolidation theory, and a parameterized heat equation. Our framework maintains accuracy comparable to the conventional PI-DeepONet while reducing training time by two orders of magnitude. Notably, for the heat equation solved as a 4D problem, the conventional PI-DeepONet was computationally infeasible (estimated 289.35 h), while the Sep-PI-DeepONet completed training in just 2.5 h. These results underscore the potential of Sep-PI-DeepONet in efficiently solving complex, high-dimensional PDEs, marking a significant advancement in physics-informed machine learning.

Neural operator↗
DOE OSTI2020

A computationally-efficient method for flamelet calculations

A new open-source code for the simulation of the diffusion flamelet equations is proposed. Emphasis is placed on using an approximate Jacobian to reduce the computational cost of the matrix operations. Performance of the proposed solvers is tested by performing flamelet calculations with kinetic mechanisms of varying sizes. For the unity Lewis number equations, the present iterative Newton solver using an approximate Jacobian greatly outperforms direct Newton solvers using exact Jacobians. The computation cost scales linearly with the number of species, leading to a reduction in solution times by two orders of magnitude for mechanisms containing thousands of species. The applicability of the Jacobian approximations to the solution of the non-unity Lewis number flamelet equations is assessed. The approximations are generally inadequate to solve the full non-unity Lewis number equations but can be used in some applications depending on the balance of terms in the flamelet equations. As an example, the flamelet solver is applied to the study of sooting tendencies in laminar co-flow diffusion flames where modified non-unity Lewis number flamelet equations, previously shown to accurately reproduce experimentally-measured Yield Sooting Indices (YSI), are solved. Here, the accelerated flamelet solver is well suited for sensitivity analysis and uncertainty quantification with large detailed kinetic mechanisms, tasks for which the computational cost was previously prohibitive.

42 ENGINEERING↗
DOE OSTI2023

Interaction of extended dislocations with nanovoid clusters

Voids of nanoscale dimensions in irradiated metals can act as obstacles to dislocation motion and cause strengthening. In this work, nanovoid strengthening and the influences of void size, void spacing and material properties, such as stacking fault energies, on dislocation bypass mechanisms are investigated using Phase Field Dislocation Dynamics, a three-dimensional mesoscale model that predicts the minimum energy pathway taken by discrete dislocations. A broad range of face centered cubic metals (copper, nickel, silver, rhodium, and platinum) and nanovoid sizes and spacings are treated, altogether spanning void size–to–dislocation stacking fault width ratios from less than unity to ten. Material γ-surfaces, calculated from ab initio methods, are input directly into the formulation. The analysis reveals that the critical bypass stress scales linearly with the linear void fraction, effective isotropic shear modulus, and ratio of the intrinsic to unstable stacking fault energies. With only a few exceptions, the critical stress is controlled by the stress required for the leading partial to impinge the voids (to move within range of the attractive image stress field of the void). When the void diameter is nearly an order of magnitude greater than the stacking fault width, the mechanism determining critical strength shifts to the stress for the dislocation to breakaway after partially cutting the void. Furthermore, this situation corresponds to that treated by line tension models and is realized here for Pt, with a sub-nanometer stacking fault width.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electrochemically induced fracture in LLZO: How the interplay between flaw density and electrostatic potential affects operability

Fracture and short circuit in the Li 7 La 3 Zr 2 O 12 (LLZO) solid electrolyte are two key issues that prevent its adoption in battery cells. In this paper, we utilize phase-field simulations that couple electrochemistry and fracture to evaluate the maximum electric potential that LLZO electrolytes can support as a function of crack density. In the case of a single crack, we find that the applied potential at the onset of crack propagation exhibits inverse square root scaling with respect to crack length, analogous to classical fracture mechanics. Here, we further find that the short-circuit potential scales linearly with crack length. In the realistic case where the solid electrolyte contains multiple cracks, we reveal that failure fits the Weibull model. The failure distributions shift to favor failure at lower overpotentials as areal crack density increases. Furthermore, when flawless interfacial buffers are placed between the applied potential and the bulk of the electrolyte, failure is mitigated. When constant currents are applied, current focuses in near-surface flaws, leading to crack propagation and short circuit. We find that buffered samples sustain larger currents without reaching unstable overpotentials and without failing. Our findings suggest several mitigation strategies for improving the ability of LLZO to support larger currents and improve operability.

25 ENERGY STORAGE↗
DOE OSTI2024

Multiplicity dependence of ϒ production at forward rapidity in pp collisions at $\sqrt{s}$ = 13 TeV

The measurement of ϒ(1S), ϒ(2S), and ϒ(3S) yields as a function of the charged-particle multiplicity density, d N ch /d η , using the ALICE experiment at the LHC, is reported in pp collisions at √s = 13 TeV. The Υ meson yields are measured at forward rapidity (2.5 < y < 4) in the dimuon decay channel, whereas the charged-particle multiplicity is defined at central rapidity (| η | <1). Both quantities are divided by their average value in minimum bias events to compute the self-normalized quantities. The increase of the self-normalized ϒ(1S), ϒ(2S), and ϒ(3S) yields is found to be compatible with a linear scaling with the self-normalized d N ch /d η , within the uncertainties. The self-normalized yield ratios of excited-to-ground ϒ states are compatible with unity within uncertainties. Similarly, the measured double ratio of the self-normalized ϒ(1S) to the self-normalized J/ ψ yields, both measured at forward rapidity, is compatible with unity for self-normalized charged-particle multiplicities beyond one. The measurements are compared with theoretical predictions incorporating initial or final state effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Femtoscopic study of the proton-proton and proton-deuteron systems in heavy-ion collisions at the LHC

This work reports femtoscopic correlations of p – – p ($\overline{p}$ – – $\overline{p}$) and p – – d ($\overline{p}$ – – $\overline{d}$) pairs measured in Pb–Pb collisions at center-of-mass energy per nucleon $\sqrt{s_{NN}}$ = 5.02 TeV in the ALICE Collaboration. A fit to the measured proton-proton correlation functions allows one to extract the dependence of the nucleon femtoscopic radius of the particle-emitting source on the pair transverse mass (m T ) and on the average charge particle multiplicity $\langle$dN ch /dη$\rangle$ 1/3 for three centrality intervals (0–10%, 10 – – 30 %, 30 – – 50 %). In both cases, the expected power-law and linear scalings are observed, respectively. The measured p–d correlations can be described by both two- and three-body calculations, indicating that the femtoscopy observable is not sensitive to the short-distance features of the dynamics of the p-(p-n) system, due to the large inter-particle distances in Pb–Pb collisions at the LHC. Indeed, in this study, the minimum measured femtoscopic source sizes for protons and deuterons have a minimum value at 2.73$^{+0.05}_{–0.05}$ and 3.10$^{+1.04}_{–0.86}$ fm, respectively, for the 30–50% centrality collisions. Moreover, the m T -scaling obtained for the p–p and p–d systems is compatible within 1σ of the uncertainties. These findings provide new input for fundamental studies on the production of light (anti)nuclei under extreme conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Spectral emission characteristics near 646 nm and plasma properties of laser-induced plasma of gaseous uranium hexafluoride

We present a detailed investigation of the temporal evolution of line and continuum emissions in laser-induced breakdown spectroscopy (LIBS) of gaseous uranium hexafluoride (UF 6 ), focusing on the spectral region near 646 nm. Spectral emission features, signal-to-background ratios (SBRs) of selected uranium lines, and spectral linewidths were examined under varying UF 6 pressures (15–60 Torr) and laser pulse energies (10–60 mJ). Higher pressures and pulse energies enhanced continuum emission and reduced SBRs but did not cause significant spectral congestion. Additional studies with the use of different laser systems, including nanosecond-pulsed Nd:YAG lasers (at fundamental and various harmonics) and a femtosecond-pulsed Ti:sapphire laser, revealed long-lived plasma continua in all cases. This persistent continuum is attributed to a pseudo-continuum from overlapping molecular emissions, as its intensity scales linearly with electron number density, deviating from the expected quadratic dependence of classical ion–electron interactions for free-free and free-bound continuum emission. Based on plasma persistence time, SBR, U II/U I intensity ratios, and electronic excitation temperature, no fundamental advantage was found for femtosecond-pulsed lasers over conventional nanosecond-pulsed ones for UF 6 enrichment assay with direct LIBS measurement.

Laser-induced breakdown spectroscopy↗