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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accelerating LHC phenomenology with analytic one-loop amplitudes: A C++ interface to MCFM

Abstract The evaluation of one-loop matrix elements is one of the main bottlenecks in precision calculations for the high-luminosity phase of the Large Hadron Collider. To alleviate this problem, a new C++ interface to the "Image missing" <#comment/> parton-level Monte Carlo is introduced, giving access to an extensive library of analytic results for one-loop amplitudes. Timing comparisons are presented for a large set of Standard Model processes. These are relevant for high-statistics event simulation in the context of experimental analyses and precision fixed-order computations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Multiple Reaction Pathways for the Oxygen Evolution Reaction May Contribute to IrO 2 (110)’s High Activity

Density functional theory calculations in conjunction with statistical mechanical arguments are performed on the rutile IrO 2 (110) facet in order to characterize multiple reaction pathways on the surface at the highest active limit (the stoichiometric surface with all metal sites available) and at the lowest active limit (the oxygen-terminated surface). Alternative pathways to the oxygen evolution reaction (OER) are found, with multiple pathways determined at each step of the four proton-coupled electron transfer reaction. Of particular interest is the detailed characterization of a co-adsorption pathway utilizing neighboring, adsorbed O, OH species in order to evolve oxygen; activation energies of this pathway are <0.5 eV and therefore easily surmountable at the high operating potentials of OER. We also determined that surface Ir atoms can potentially participate in deprotonating an OOH* intermediate; the activation energy to this is 0.67 eV on the oxygen-terminated surface. These theoretical findings explain in part the high activity present in iridium oxide catalysts and also provide insight into the mechanistic pathways available on metal oxide catalysts, which may require the concerted interaction of nearest neighbor co-adsorbates to produce chemicals of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

AEflow (Autoencoder fluid flow compression network) [SWR-22-29]

As the size of turbulent flow simulations continues to grow, in situ data compression is becoming increasingly important for visualization, analysis, and restart checkpointing. For these applications, single-pass compression techniques with low computational and communication overhead are crucial. In this paper we present a deep-learning approach to in situ compression using an autoencoder architecture that is customized for three-dimensional turbulent flows and is well suited for contemporary heterogeneous computing resources. The autoencoder is compared against a recently introduced randomized single-pass singular value decomposition (SVD) for three different canonical turbulent flows: decaying homogeneous isotropic turbulence, a Taylor-Green vortex, and turbulent channel flow. Our proposed fully convolutional autoencoder architecture compresses turbulent flow snapshots by a factor of 64 with a single pass, allows for arbitrarily sized input fields, is cheaper to compute than the randomized single-pass SVD for typical simulation sizes, performs well on unseen flow configurations, and has been made publicly available. The results reported here show that the autoencoder dramatically outperforms a randomized single-pass SVD with similar compression ratio and yields comparable performance to a higher-rank decomposition with an order of magnitude less compression in regard to preserving a number of important statistical quantities such as turbulent kinetic energy, enstrophy, and Reynolds stresses.

King, Ryan↗
DOE OSTI2025

When to vaccinate for seasonal influenza: check the peak forecast

Background Seasonal influenza infects 5-20% of people every year in the United States, resulting in hospitalizations, deaths, and adverse economic impacts. To mitigate these impacts, influenza vaccines are developed and distributed annually; however, growing evidence suggests that vaccine effectiveness (VE) wanes over the course of a flu season. Delaying influenza vaccination for older adults has attracted attention as a potential public health strategy. However, given the uncertainties in seasonal peak, vaccine effectiveness, and waning rates, postponing vaccination could also lead to increased morbidity, motivating an evaluation of a range of potential scenarios. The aim of this study was to investigate favorable age group-specific vaccination schedules that could lead to the greatest disease burden reduction. Methods We systematically investigated a broad range of vaccination start times for five age groups under six combinations of initial effectiveness and waning rates, based on influenza cases and vaccine uptake data from 10 influenza seasons. We defined the most favorable vaccination schedule as the one that resulted in the greatest reduction in disease burden. Results In scenarios with fast waning, all age groups benefit from delaying vaccination regardless of initial VE and peak timing. In scenarios with slower waning, results are mixed. For the ≥65 group, high initial VE and slow waning suggests that in early-peaking seasons, early vaccination most effectively reduces disease burden, while in late-peaking seasons delaying vaccination is most effective. For the ≥65 group in medium and low initial VE, and slow waning scenarios, delaying vaccination appears to prevent the greatest number of cases, regardless of whether the season peaks early or late. Conclusion The most favorable vaccination schedule is sensitive to changes in initial VE, waning rate, and peak timing. Given estimates of these quantities from statistical and immunological models and observations, our methods can inform vaccination recommendations in order to most effectively reduce the annual disease burden caused by seasonal influenza. Specifically, accurate peak timing forecasts for the upcoming season have the potential to guide decisions on when to vaccinate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Multibunch Studies for LCLS-II High Energy Upgrade

The Linac Coherent Light Source (LCLS) X-ray free-electron laser at SLAC is being upgraded to LCLS-II with a superconducting linac and 1 MHz bunch repetition rate. The proposed high-energy upgrade (LCLS-II-HE) will increase the beam energy from 4 to 8 GeV, extending the reach of accessible X-ray photon energies. With the increased repetition rate and longer linac of LCLS-II-HE, multi-bunch effects are of greater concern. We use recently introduced capabilities in the beam transport code ELEGANT to study dipole and monopole beam breakup effects for LCLS-II HE beam parameters. The results indicate that resonant dipole kicks have steady-state settle times on the order of 500 bunches or less and appear manageable. We also consider a statistical variation of the cavity frequencies and transverse offsets of cavities and quadrupoles. Resonant emittance growth driven by monopole kicks is found to be disrupted by frequency variation between cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Metrics to Assess Lightning Context

The Integrated Nuclear Detonation Detection (iNDD) project seeks to develop two statistical constructs. The first will fuse operational data from Nuclear Detonation Detection (NDD) systems in order to determine whether a nuclear event has likely occurred; this is referred to as the “fused detector.” The assorted detection domains of NDD systems span independent regimes with uncorrelated backgrounds; for example, lightning is a background for satellite-based systems, while earthquakes are a background for seismic systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Neutron Star Radii, Deformabilities, and Moments of Inertia from Experimental and Ab Initio Theory Constraints of the 208Pb Neutron Skin Thickness

Recent experimental and ab initio theory investigations of the 208Pb neutron skin thickness have the potential to inform the neutron star equation of state. In particular, the strong correlation between the 208Pb neutron skin thickness and the pressure of neutron matter at normal nuclear densities leads to modified predictions for the radii, tidal deformabilities, and moments of inertia of typical 1.4M⊙ neutron stars. In the present work, we study the relative impact of these recent analyses of the 208Pb neutron skin thickness on bulk properties of neutron stars within a Bayesian statistical analysis. Two models for the equation of state prior are employed in order to highlight the role of the highly uncertain high-density equation of state. From our combined Bayesian analysis of nuclear theory, nuclear experiment, and observational constraints on the dense matter equation of state, we find at the 90% credibility level R1.4=12.36−0.73+0.38 km for the radius of a 1.4M⊙ neutron star, R2.0=11.96−0.71+0.94 km for the radius of a 2.0M⊙ neutron star, Λ1.4=440−144+103 for the tidal deformability of a 1.4M⊙ neutron star, and I1.338=1.425−0.146+0.074×1045gcm2 for the moment of inertia of PSR J0737-3039A whose mass is 1.338M⊙.

Lim, Yeunhwan↗
DOE OSTI2022

Thermal Hysteresis and Ordering Behavior of Magnetic Skyrmion Lattices

The physics of phase transitions in two-dimensional (2D) systems underpins research in diverse fields including statistical mechanics, nanomagnetism, and soft condensed matter. However, many aspects of 2D phase transitions are still not well understood, including the effects of interparticle potential, polydispersity, and particle shape. Magnetic skyrmions are chiral spin-structure quasi-particles that form two-dimensional lattices. Here, in this study, we show, by real-space imaging using in situ cryo-Lorentz transmission electron microscopy coupled with machine learning image analysis, the ordering behavior of Néel skyrmion lattices in van der Waals Fe 3 GeTe 2 . We demonstrate a distinct change in the skyrmion size distribution during field-cooling, which leads to a loss of lattice order and an evolution of the skyrmion liquid phase. Remarkably, the lattice order is restored during field heating and demonstrates a thermal hysteresis. This behavior is explained by the skyrmion energy landscape and demonstrates the potential to control the lattice order in 2D phase transitions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Investigation of the Self-Assembly Behavior of Statistical Bottlebrush Copolymers via Self-Consistent Field Theory Simulations

Bottlebrush copolymers, a class of high-density side-chain-grafted copolymers with high molecular weights, have recently attracted extensive research attention due to the dramatic reduction of chain entanglement in these copolymers, unique self-assembly behaviors, and distinctive physical properties. In this study, we employ self-consistent field theory simulations to systemically investigate the phase behavior of statistical bottlebrush copolymers A-stat-B, an intriguing subclass of bottlebrush copolymers with random or alternating sequences of A and B side chains. We find that a broader variety of ordered mesophases can be stabilized in the melts of these copolymers relative to the more extensively studied bottlebrush block copolymers. In particular, we observe that these statistical copolymers can stabilize sphere phases over a larger range of species volume fractions than their diblock and tetrablock counterparts but require much higher segregation strength to achieve this. The sphere and hexagonally packed cylinder phases formed by conformationally symmetric statistical bottlebrush copolymers possess interesting discrete core–shell structures with the backbone and lower volume fraction side-chain species forming shells and cores, respectively. Moreover, we uncover a new strategy of stabilizing the Frank–Kasper phase A15 by introducing conformational asymmetry through different side-chain lengths and also observe deflection of order–order phase boundaries and significant mixing between the backbones and short side chains as conformational asymmetry is introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High mass and halo resolution from fast low resolution simulations

Generating mocks for future sky surveys requires large volumes and high resolutions, which is computationally expensive even for fast simulations. Here we try to develop numerical schemes to calibrate various halo and matter statistics in fast low resolution simulations compared to high resolution N-body and hydrodynamic simulations. For the halos, we improve the initial condition resolution and develop a halo finder "relaxed-FoF", where we allow different linking lengths for different halo mass and velocity dispersions. We show that our relaxed-FoF halo finder improves the common statistics, such as halo bias, halo mass function, halo auto power spectrum, cross correlation coefficient with the reference halo catalog, and halo-matter cross power spectrum. We also calibrate small-scale velocities of small halos to improve the power spectrum in redshift space. For the matter statistics, we incorporate the potential gradient descent (PGD) method into fast simulations to improve the matter distribution at nonlinear scales. By building a lightcone output, we show that the PGD method significantly improves the weak lensing convergence tomographic power spectrum. With these improvements FastPM is comparable to the high resolution full N-body simulation of the same mass resolution, with two orders of magnitude fewer time steps. These techniques can be used to improve the halo and matter statistics of FastPM simulations for mock catalogs of future surveys such as DESI and LSST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

ROSE: A reduced-order scattering emulator for optical models

A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for thousands or even millions of parameter sets, making fast and accurate emulators highly desirable or even essential. Emulating scattering across different energies or with interactions such as optical potentials is challenging because of the nonaffine parameter dependence, meaning the parameters do not all factorize from individual operators. Here we introduce and demonstrate the reduced-order scattering emulator ( ROSE ) framework, a reduced basis emulator that can handle nonaffine problems. ROSE is fully extensible and works within the publicly available band framework software suite for calibration, model mixing, and experimental design. As a demonstration problem, we use ROSE to calibrate a realistic nucleon-target scattering model through the calculation of elastic cross sections. This problem shows the practical value of the ROSE framework for Bayesian uncertainty quantification with controlled trade-offs between emulator speed and accuracy as compared to high-fidelity solvers. Finally, planned extensions of ROSE are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

We develop a range-separated stochastic resolution of identity (RS-SRI) approach for the four-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic RI and the remaining terms are treated using a SRI. The approach is implemented within a second-order Green’s function formalism with an improved O(N 3 ) scaling with the size of the basis set, N. Moreover, the RS approach greatly reduces the statistical error compared to the full stochastic version [T. Y. Takeshita et al., J. Chem. Phys. 151, 044114 (2019)], resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains and water clusters.

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

Projected changes in the terrestrial and oceanic regulators of climate variability across sub-Saharan Africa

Future changes in the sign and intensity of ocean–land–atmosphere interactions have been insufficiently studied, despite implications for regional climate change projections, extreme event statistics, and seasonal climate predictability. In response to this deficiency, the present study focuses on projected responses to the enhanced greenhouse effect in: (1) the mean state of the atmosphere and land surface; (2) oceanic and terrestrial drivers of sub-Saharan climate variability; and (3) total seasonal climate predictability of sub-Saharan Africa, a region known for its pronounced land–atmosphere coupling. Analysis focuses on output from 23 Earth System Models in the Coupled Model Intercomparison Project Phase Five for the late twentieth and twenty-first centuries. It is projected that the greatest warming across sub-Saharan Africa will occur over the Sahel, the monsoon season will become more persistent into late summer and autumn, short rains in the Horn of Africa (HOA) will intensify, and leaf area index will increase across the HOA. Stepwise Generalized Equilibrium Feedback Assessment, i.e. a multivariate statistical approach, is applied to the model output over sub-Saharan Africa in order to explore the oceanic and terrestrial drivers of regional climate. The models indicate that the study region’s climate variability is dominated by oceanic drivers, with secondary contributions from soil moisture and very modest impacts from vegetation. Overall, the general model consensus of future projections indicates a concerning diminished seasonal predictability of sub-Saharan African regional climate based on key oceanic and terrestrial predictors and an elevated role of the land surface (associated with soil moisture anomalies) compared to oceanic drivers in regulating regional climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets

We develop a formalism for calculating forces on the nuclei within the linear-scaling stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis set representation (Fabian et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2019, 9, e1412, 10.1002/wcms.1412) and apply it to the Tryptophan Zipper 2 (Trp-zip2) peptide solvated in water. We use an embedded-fragment approach to reduce the statistical errors (fluctuation and systematic bias), where the entire peptide is the main fragment and the remaining 425 water molecules are grouped into small fragments. We analyze the magnitude of the statistical errors in the forces and find that the systematic bias is of the order of 0.065 eV/Å (~1.2 × 10 -3 E h / a 0 ) when 120 stochastic orbitals are used, independently of system size. This magnitude of bias is sufficiently small to ensure that the bond lengths estimated by stochastic DFT (within a Langevin molecular dynamics simulation) will deviate by less than 1% from those predicted by a deterministic calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Calibration strategy of the PROSPECT-II detector with external and intrinsic sources

This paper presents an energy calibration scheme for an upgraded reactor antineutrino detector for the Precision Reactor Oscillation and Spectrum Experiment (PROSPECT). The PROSPECT collaboration is preparing an upgraded detector, PROSPECT-II (P-II), to advance capabilities for the investigation of fundamental neutrino physics, fission processes and associated reactor neutrino flux, and nuclear security applications. P-II will expand the statistical power of the original PROSPECT (P-I) dataset by at least an order of magnitude. The new design builds upon previous P-I design and focuses on improving the detector robustness and long-term stability to enable multi-year operation at one or more sites. The new design optimizes the fiducial volume by elimination of dead space previously occupied by internal calibration channels, which in turn necessitates the external deployment. In this paper, we describe a calibration strategy for P-II. Here, the expected performance of externally deployed calibration sources is evaluated using P-I data and a well-benchmarked simulation package by varying detector segmentation configurations in the analysis. The proposed external calibration scheme delivers a compatible energy scale model and achieves comparable performance with the inclusion of an additional AmBe neutron source, in comparison to the previous internal arrangement. Most importantly, the estimated uncertainty contribution from the external energy scale calibration model meets the precision requirements of the P-II experiment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Preliminary Thermoluminescent Dosimeter Glow Curve Analysis with Automated Glow Peak Identification for LiF Mg,Ti

When appropriately analyzed, thermoluminescent dosimeter glow curve analysis allows for improved quantification of thermoluminescent material behavior while flagging abnormalities. The mathematical separation of a glow curve into contributions from energetically unique trap states, or glow curve analysis, may be used to remove undesired effects of signal fading for complex materials. A generalized glow curve analysis software for the separation of glow curves is presented in this paper. Written in C ++ , the software uses the first-order kinetics model with automatic peak identification. The automatic identification of peaks is achieved through a unique peak-finding algorithm. Here, the program was performance tested using experimental glow curve data from LiF:Mg,Ti, and comparative results are presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Maximally local two-nucleon interactions at N 3 LO in Δ -less chiral effective field theory

We present new maximally local two-nucleon interactions derived in Δ -less chiral effective field theory up to next-to-next-to-next-to-leading order ( N 3 LO ), which include all contact and pion-exchange contributions to the nuclear Hamiltonian up to this order. Our interactions are fit to nucleon-nucleon phase shifts using a Bayesian statistical approach, and explore a wide cutoff range from 0.6 – 0.9 fm ( ≈ 660 – 440 MeV ). These interactions can be straightforwardly employed in quantum Monte Carlo methods, such as the auxiliary field diffusion Monte Carlo method. Together with local three-nucleon forces, calculations with these new interactions will provide improved benchmarks for the structure of atomic nuclei and serve as crucial input to analyses of astrophysical phenomena of neutron stars, such as binary neutron-star mergers. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

The REDTOP experiment: Rare $\eta/\eta^{\prime}$ Decays To Probe New Physics

The $\eta$ and $\eta^{\prime}$ mesons are nearly unique in the particle universe since they are almost Goldstone bosons and the dynamics of their decays are strongly constrained. The integrated $\eta$-meson samples collected in earlier experiments amount to $\sim10^{9}$ events. A new experiment, REDTOP (Rare Eta Decays To Probe New Physics), is being proposed, with the intent of collecting a data sample of order 10$^{14}$ $\eta$ (10$^{12}$ $\eta^{\prime}$) for studying very rare decays. Such statistics are sufficient for investigating several symmetry violations, and for searching for particles and fields beyond the Standard Model. In this work we present several studies evaluating REDTOP sensitivity to processes that couple the Standard Model to New Physics through all four of the so-called \emph{portals}: the Vector, the Scalar, the Axion and the Heavy Lepton portal. The sensitivity of the experiment is also adequate for probing several conservation laws, in particular $CP$, $T$ and Lepton Universality, and for the determination of the $\eta$ form factors, which is crucial for the interpretation of the recent measurement of muon $g-2$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗