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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A compute-bound formulation of Galerkin model reduction for linear time-invariant dynamical systems

This work aims to advance computational methods for projection-based reduced-order models (ROMs) of linear time-invariant (LTI) dynamical systems. For such systems, current practice relies on ROM formulations expressing the state as a rank-1 tensor (i.e., a vector), leading to computational kernels that are memory bandwidth bound and, therefore, ill-suited for scalable performance on modern architectures. This weakness can be particularly limiting when tackling many-query studies, where one needs to run a large number of simulations. This work introduces a reformulation, called rank-2 Galerkin, of the Galerkin ROM for LTI dynamical systems which converts the nature of the ROM problem from memory bandwidth to compute bound. We present the details of the formulation and its implementation, and demonstrate its utility through numerical experiments using, as a test case, the simulation of elastic seismic shear waves in an axisymmetric domain. We quantify and analyze performance and scaling results for varying numbers of threads and problem sizes. In conclusion, we present an end-to-end demonstration of using the rank-2 Galerkin ROM for a Monte Carlo sampling study. We show that the rank-2 Galerkin ROM is one order of magnitude more efficient than the rank-1 Galerkin ROM (the current practice) and about 970 times more efficient than the full-order model, while maintaining accuracy in both the mean and statistics of the field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Study of the CP-violating effects with gg → Η → τ{sup +}τ{sup –} process

Study of the gg → Η → τ{sup +}τ{sup –} process was performed at Monte Carlo level within the framework of searching for CP-violating effects. The sensitivity of chosen observables to CP-parity of the Higgs boson was demonstrated for hadronic 1-prong τ decays (τ{sup ±} → π{sup ±}, ρ{sup ±}). Monte Carlo samples for the gg → Η → τ{sup +}τ{sup -} process were generated including the parton hadronisation to final state particles. This generation was performed for the Standard Model Higgs boson, the pseudoscalar Higgs boson, the Z → τ{sup +}τ{sup –} background, and mixed CP-states of the Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Constraints on the tensor-to-scalar ratio for non-power-law models

Recent cosmological observations hint at a deviation from the simple power-law form of the primordial spectrum of curvature perturbations. In this paper we show that in the presence of a tensor component, a turn-over in the initial spectrum is preferred by current observations, and hence non-power-law models ought to be considered. For instance, for a power-law parameterisation with both a tensor component and running parameter, current data show a preference for a negative running at more than 2.5σ C.L. As a consequence of this deviation from a power-law, constraints on the tensor-to-scalar ratio r are slightly broader. We also present constraints on the inflationary parameters for a model-independent reconstruction and the Lasenby and Doran (LD) model. In particular, the constraints on the tensor-to-scalar ratio from the LD model are: r{sub LD} = 0.11±0.024. In addition to current data, we show expected constraints from Planck-like and CMB-Pol sensitivity experiments by using Markov-Chain-Monte-Carlo sampling chains. For all the models, we have included the Bayesian Evidence to perform a model selection analysis. The Bayes factor, using current observations, shows a strong preference for the LD model over the standard power-law parameterisation, and provides an insight into the accuracy of differentiating models through future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

MultiLayer Clustered Sampling (MLCS) technique for near-earth asteroid impact hazard assessment

Because of planetary encounters, the motion of near-Earth asteroids is chaotic and small differences in the initial conditions tend to diverge exponentially. Linear approximations for propagating orbital uncertainties can lead to inaccurate estimates of the probability of an Earth collision. We present a novel fully nonlinear strategy for estimating the probability of an asteroid impact using sequential Monte Carlo layers. The method first explores a low-resolution layer to locate potentially relevant regions. Then, we conduct localized searches on deeper layers with higher resolution. The method retains the accuracy of brute-force Monte Carlo sampling while reducing the computational cost by only sampling relevant regions.

Farnocchia, Davide↗
DOE OSTI2015

The efficiency of stellar reionization: effects of rotation, metallicity, and initial mass function

We compute the production rate of photons in the ionizing Lyman continua (LyC) of H I (λ ≤ 912 Å), He I (λ ≤ 504 Å), and He II (λ ≤ 228 Å) using recent stellar evolutionary tracks coupled to a grid of non-LTE, line-blanketed WM-basic model atmospheres. The median LyC production efficiency is Q {sub LyC} = (6 ± 2) × 10{sup 60} LyC photons per M {sub ☉} of star formation (range [3.1-9.4] × 10{sup 60}), corresponding to a revised calibration of 10{sup 53.3 ± 0.2} photons s{sup –1} per M {sub ☉} yr{sup –1}. Efficiencies in the helium continua are Q{sub He I}≈10{sup 60} photons M{sub ⊙}{sup −1} and Q{sub He II}≈10{sup 56} photons M{sub ⊙}{sup −1} at solar metallicity and larger at low metallicity. The critical star formation rate needed to maintain reionization against recombinations at z ≈ 7 is ρ-dot {sub SFR}=(0.012 M{sub ⊙} yr{sup −1} Mpc{sup −3})[(1+z)/8]{sup 3}(C{sub H}/3)(0.2/f{sub esc}) for fiducial values of the intergalactic medium (IGM) clumping factor C {sub H} ≈ 3 and LyC escape fraction f {sub esc} ≈ 0.2. The boost in LyC production efficiency is an important ingredient, together with metallicity, C {sub H}, and f {sub esc}, in assessing whether IGM reionization was complete by z ≈ 7. Monte Carlo sampled spectra of coeval starbursts during the first 5 Myr have intrinsic flux ratios of F(1500)/F(900) ≈ 0.4-0.5 and F(912{sup –})/F(912{sup +}) ≈ 0.4-0.7 in the far-UV (1500 Å), the LyC (900 Å), and at the Lyman edge (912 Å). These ratios can be used to calibrate the LyC escape fractions in starbursts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Neutron and Gamma Correlations using CGM in MCNP 6.2.0

The general-purpose Monte Carlo radiation-transport code MCNP6{sup TM} came from the integration of MCNP5{sup TM} and MCNPX{sup TM}. The most recent release of MCNP, version 6.2.0, is scheduled for release in early 2017, which includes a variety of bug fixes and new features to the code. MCNP traditionally models nuclear reactions using Monte Carlo sampling techniques on measured and modeled cross-sectional data contained within ACE (A Compact Evaluated Nuclear Data File) libraries. In addition to reaction cross-sections, ACE libraries contain information relating to the production of secondary particles, such as secondary neutrons and photons. For example, an incident neutron on a nucleus can produce a nuclear reaction in the form (n, M{sub n}n'), where n is the incident neutron and M{sub n} is the number of secondary neutrons n' produced. Using this notation, different reactions can be described based on their neutron multiplicity, such as neutron capture (M{sub n} = 0), elastic and inelastic scattering (M{sub n} = 1), and reactions with multiple secondary neutrons (M{sub n} > 1). Accounting for secondary γ-rays emitted from the residual nuclei, this reaction can further be generalized as n, Mnn'M to describe a reaction producing M{sub n} neutrons and M -rays. These values M{sub n} and M are referred to as the neutron and multiplicities, respectively. ACE libraries contain the cross-sectional data for each reaction, and their corresponding statistically averaged multiplicities for neutrons and photons, M-bar{sub n} and M-bar{sub γ}. However, there are several limitations to reaction sampling using ACE libraries. First, the data contained within ACE libraries is limited by the accuracy of the model and/or experiment, which out of necessity can greatly simplify the true physics behind a reaction. For example, the value M{sub γ} in a (n, M{sub n}n'M{sub γ}γ) reaction is determined by the statistically averaged multiplicity M-bar{sub γ} instead of a distribution. Consequently, MCNP, unable to produce a continuous distribution, will utilizes a binary sampling around M-bar{sub γ}. While this sampling method provides a statistically average M{sub γ} over a large simulation, it is an inaccurate representation of an individual reaction and its corresponding secondary particles. Secondary neutrons are affected in a similar manner, such that different kinds of secondary neutrons can be sampled from the same interaction (eg., an inelastic neutron with an [n, 2n] neutron). Lastly, the random sampling technique for secondary particles remains completely independent of the sampled reaction, eliminating the ability to correlate secondary particles for a given reaction. To supplement these data libraries, additional codes and models describing certain nuclear reactions are employed. These codes can fill in the information missing from ACE, provide a better model to the true physics distribution, and can provide true correlated secondary particles, which has many useful applications in research and industry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires

We investigate with state of the art density functional theory the structural, electronic, and transport properties of a class of recently synthesized nanostructures based on triarylamine derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic structure of the frontier molecular orbitals, and (iii) the ionization potential, hole extraction potential, and internal reorganization energy. This initial study does not evidence any direct correlation between the properties of the individual molecules and their tendency to self-assembly. Subsequently, we investigate the charge transport characteristics of the triarylamine derivatives nanowires, by using Marcus theory. For one derivative we further construct an effective Hamiltonian including intermolecular vibrations and evaluate the mobility from the Kubo formula implemented with Monte Carlo sampling. These two methods, valid respectively in the sequential hopping and polaronic band limit, give us values for the room-temperature mobility in the range 0.1–12 cm{sup 2}/Vs. Such estimate confirms the superior transport properties of triarylamine-based nanowires, and make them an attracting materials platform for organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Parameter estimation in a thermoelastic composite problem via adjoint formulation and model reduction

Advances in nondestructive material characterization are providing a wealth of information that could be exploited to gain insight into general aspects of material performance and, in particular, discover relationships between microstructure and thermo-mechanical properties in polycrystalline and other complex composite materials. Here, in order to facilitate the integration of such measurements into existing models, as well as inform new physics-based predictions, we developed a C++/MPI computational framework for sensitivity analysis and parameter estimation. The framework utilizes a micro-mechanical modeling based on fast Fourier transforms, direct and adjoint formulations, and Markov chain Monte Carlo sampling techniques. We illustrate the characteristics of this framework and demonstrate its utility by computing the residual stresses arising from thermal expansion of an elastic composite and using data from simulated experiments. Lastly, we show that the availability of nondestructive 3-D measurements is crucial to reduce the uncertainty in predictions, emphasizing the importance of an integrated experimental/modeling/data analysis approach for improved material characterization and design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploiting stochastic locality in lattice QCD: hadronic observables and their uncertainties

Abstract Because of the mass gap, lattice QCD simulations exhibit stochastic locality: distant regions of the lattice fluctuate independently. There is a long history of exploiting this to increase statistics by obtaining multiple spatially-separated samples from each gauge field; in the extreme case, we arrive at the master-field approach in which a single gauge field is used. Here we develop techniques for studying hadronic observables using position-space correlators, which are more localized, and compare with the standard time-momentum representation. We also adapt methods for estimating the variance of an observable from autocorrelated Monte Carlo samples to the case of correlated spatially-separated samples.

Physics↗
DOE OSTI2014

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A covariance methodology for theoretically generated thermal neutron inelastic scattering data - 14502

The The S(α,β) double-differential thermal neutron scattering law tabulated in ENDF File 7 is, by convention, produced theoretically through fundamental scattering physics models for material-specific interatomic structures. Differential and integral inelastic scattering cross sections are calculated by numerically integrating over S(α,β). This information is supplied to nuclear system simulation codes. For systems with a significant thermal neutron flux, calculated system response parameters can be sensitive to this thermal cross section data. Formats and procedures are currently established for representing uncertainty information, or covariances, for various types of ENDF reaction data. However, no published ENDF evaluations contain covariance data for S(α,β) or associated differential and integral inelastic scattering cross sections. Furthermore, no accepted methodology exists for quantifying or representing covariances for this thermal scattering data. For most solids, the influence of a material's interatomic structure and dynamics on inelastic scattering cross sections can be adequately described through the phonon density of states (DOS). The phonon DOS is a probability density function of the population of available vibrational modes in energy, and it is typically the fundamental input for calculating S(α,β). Probable variation in the spectral shape of the phonon DOS may be established which characterizes uncertainties in the physics models and methodology employed in its production. Through Monte Carlo sampling of perturbations from the reference phonon spectrum, an S(α,β) covariance matrix may be generated. With appropriate sensitivity information, this can be propagated to generate covariance data for differential and integral inelastic scattering cross sections. In this work, hexagonal graphite is used as an example material for the purpose of demonstrating procedures for analyzing, calculating and representing uncertainty information for thermal neutron inelastic scattering data. (authors)

42 ENGINEERING↗
DOE OSTI2026

The 2025 Evaluation of Experimental Thermonuclear Reaction Rates (ETR25)

This work describes the formalism for estimating thermonuclear reaction rates for astrophysical applications, emphasizing modern statistical approaches such as Monte Carlo sampling and Bayesian models. We discuss related topics including the calculation of resonance energies from nuclear Q values, indirect estimates of particle partial widths, and matching of reaction rates at elevated temperatures to statistical model results. We have evaluated available experimental data on cross sections, resonance energies and strengths, partial widths, lifetimes, spin-parities, and spectroscopic factors. Based on these results, we have estimated numerical values of 78 experimental charged-particle thermonuclear reaction rates for target nuclei in the A = 2–40 mass region, for temperatures ranging from 1 MK to 10 GK. For each reaction, three rate values are provided: low, median, and high, corresponding to the 16th, 50th, and 84th percentiles, respectively, of the cumulative reaction rate probability density distribution. Additionally, we present the factor uncertainty of each rate at each temperature grid point. These results enable users to sample the reaction rate probability density in nucleosynthesis calculations, facilitating uncertainty estimates of nuclidic abundances. The rates presented here refer to their laboratory values. For use in stellar model simulations, these values need to be corrected for the effects of thermal excitations of the interacting nuclei. For each reaction, we include graphs that illustrate the fractional contributions to the overall reaction rate along with the associated uncertainty. These visuals are designed to assist both stellar modelers and nuclear experimentalists by identifying the primary sources of rate uncertain=^texttx);ty at specific stellar temperatures. A graphical comparison with earlier Monte Carlo rates is also provided.

Nuclear astrophysics↗
DOE OSTI2024

A Diffusion‐Based Uncertainty Quantification Method to Advance E3SM Land Model Calibration

Abstract Calibrating land surface models and accurately quantifying their uncertainty are crucial for improving the reliability of simulations of complex environmental processes. This, in turn, advances our predictive understanding of ecosystems and supports climate‐resilient decision‐making. Traditional calibration methods, however, face challenges of high computational costs and difficulties in accurately quantifying parameter uncertainties. To address these issues, we develop a diffusion‐based uncertainty quantification (DBUQ) method. Unlike conventional generative diffusion methods, which are computationally expensive and memory‐intensive, DBUQ innovates by formulating a parameterized generative model and approximates this model through supervised learning, which enables quick generation of parameter posterior samples to quantify its uncertainty. DBUQ is effective, efficient, and general‐purpose, making it suitable for site‐specific ecosystem model calibration and broadly applicable for parameter uncertainty quantification across various earth system models. In this study, we applied DBUQ to calibrate the Energy Exascale Earth System Model land model at the Missouri Ozark AmeriFlux forest site. Results indicated that DBUQ produced accurate parameter posterior distributions similar to those from Markov Chain Monte Carlo sampling but with 30 times less computing time. This significant improvement in efficiency suggests that DBUQ can enable rapid, site‐level model calibration at a global scale, enhancing our predictive understanding of climate impacts on terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

VULCAN PLANETS: INSIDE-OUT FORMATION OF THE INNERMOST SUPER-EARTHS

The compact multi-transiting systems discovered by Kepler challenge traditional planet formation theories. These fall into two broad classes: (1) formation further out followed by migration and (2) formation in situ from a disk of gas and planetesimals. In the former, an abundance of resonant chains is expected, which the Kepler data do not support. In the latter, required disk mass surface densities may be too high. A recently proposed mechanism hypothesizes that planets form in situ at the pressure trap associated with the dead-zone inner boundary (DZIB) where radially drifting ''pebbles'' accumulate. This scenario predicts planet masses (M{sub p} ) are set by the gap-opening process that then leads to DZIB retreat, followed by sequential, inside-out planet formation (IOPF). For typical disk accretion rates, IOPF predictions for M{sub p} , M{sub p} versus orbital radius r, and planet-planet separations are consistent with observed systems. Here we investigate the IOPF prediction for how the masses, M{sub p,} {sub 1}, of the innermost (''Vulcan'') planets vary with r. We show that for fiducial parameters, M {sub p,} {sub 1} ≅ 5.0(r/0.1 AU) M {sub ⊕}, independent of the disk's accretion rate at time of planet formation. Then, using Monte Carlo sampling of a population of these innermost planets, we test this predicted scaling against observed planet properties, allowing for intrinsic dispersions in planetary densities and Kepler's observational biases. These effects lead to a slightly shallower relation M{sub p,} {sub 1}∝r {sup 0.9} {sup ±} {sup 0.2}, which is consistent with M{sub p,} 1∝r {sup 0.7} {sup ±} {sup 0.2} of the observed Vulcans. The normalization of the relation constrains the gap-opening process, favoring relatively low viscosities in the inner dead zone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo sampling of the physical system. Corrections to the chemical potential are made according to time-averaged estimates of the mean and variance of the particle number, with the latter being proportional to thermodynamic compressibility. Here, we perform a variety of tests, and in all cases find rapid convergence of the chemical potential—inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Kekulé valence bond order in the honeycomb lattice optical Su-Schrieffer-Heeger model and its relevance to graphene

We perform sign-problem-free determinant quantum Monte Carlo simulations of the optical Su- Schrieffer-Heeger model on a half-filled honeycomb lattice. In particular, we investigate the model’s semi-metal (SM) to Kekulé Valence Bond Solid (KVBS) phase transition at zero and finite temper- atures as a function of phonon energy and interaction strength. Using hybrid Monte Carlo sampling methods we can simulate the model near the adiabatic regime, allowing us to access regions of parameter space relevant to graphene. Our simulations suggest that the SM-KVBS transition is weakly first-order at all temperatures, with graphene situated close to the phase boundary in the SM region of the phase diagram. Furthermore, our results highlight the important role bond-stretching phonon modes play in the formation of KVBS order in strained graphene-derived systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Forecasting Multi-Wave Epidemics Through Bayesian Inference

We present a simple, near-real-time Bayesian method to infer and forecast a multiwave outbreak, and demonstrate it on the COVID-19 pandemic. The approach uses timely epidemiological data that has been widely available for COVID-19. It provides short-term forecasts of the outbreak’s evolution, which can then be used for medical resource planning. The method postulates one- and multiwave infection models, which are convolved with the incubation-period distribution to yield competing disease models. The disease models’ parameters are estimated via Markov chain Monte Carlo sampling and information-theoretic criteria are used to select between them for use in forecasting. The method is demonstrated on two- and three-wave COVID-19 outbreaks in California, New Mexico and Florida, as observed during Summer-Winter 2020. We find that the method is robust to noise, provides useful forecasts (along with uncertainty bounds) and that it reliably detected when the initial single-wave COVID-19 outbreaks transformed into successive surges as containment efforts in these states failed by the end of Spring 2020.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Dark Energy Survey Year 3 Results: Measuring the Survey Transfer Function with Balrog

Abstract We describe an updated calibration and diagnostic framework, Balrog , used to directly sample the selection and photometric biases of the Dark Energy Survey (DES) Year 3 (Y3) data set. We systematically inject onto the single-epoch images of a random 20% subset of the DES footprint an ensemble of nearly 30 million realistic galaxy models derived from DES Deep Field observations. These augmented images are analyzed in parallel with the original data to automatically inherit measurement systematics that are often too difficult to capture with generative models. The resulting object catalog is a Monte Carlo sampling of the DES transfer function and is used as a powerful diagnostic and calibration tool for a variety of DES Y3 science, particularly for the calibration of the photometric redshifts of distant “source” galaxies and magnification biases of nearer “lens” galaxies. The recovered Balrog injections are shown to closely match the photometric property distributions of the Y3 GOLD catalog, particularly in color, and capture the number density fluctuations from observing conditions of the real data within 1% for a typical galaxy sample. We find that Y3 colors are extremely well calibrated, typically within ∼1–8 mmag, but for a small subset of objects, we detect significant magnitude biases correlated with large overestimates of the injected object size due to proximity effects and blending. We discuss approaches to extend the current methodology to capture more aspects of the transfer function and reach full coverage of the survey footprint for future analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗