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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Two–Dimensional Idealized Hadley Circulation Simulation for Global High Resolution Model Development

A new framework for the development of global high resolution models using a vertical- meridional, two-dimensional pole-to-pole domain is proposed. Compared with the three-dimensional global model, the two-dimensional framework can simulate cloud-scale convection at significantly reduced computational cost, data volume, and turn-around time, and accelerate the development phase. Although idealized, it allows for simulation of various clouds and scale interactions under a wide range of environmental conditions, even though zonal waves such as mid latitude storms cannot be simulated. Physics schemes can be tested and assessed over a full array of simultaneously occurring cloud regimes. The framework can serve as an intermediate step between a one-dimensional simulation and a full three-dimensional global model. Using this framework, we analyze the resolution dependencies of simulated clouds and the Hadley circulation in a range of global high resolution models by performing multiple 1000-day simulations; for some resolutions tested, for example, 2 km horizontal resolution, three-dimensional simulation is not feasible at the present time. Analysis shows that both horizontal and vertical resolution determine the properties of the Hadley circulation and clouds, and that the differences among the simulated Hadley circulations are understood as differences in scale interactions influenced by resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate

Under vibrational strong coupling (VSC), the formation of molecular polaritons may significantly modify the photo-induced or thermal properties of molecules. In an effort to understand these intriguing modifications, both experimental and theoretical studies have focused on the ultrafast dynamics of vibrational polaritons. Here, following our recent work [Li et al., J. Chem. Phys. 154, 094124 (2021)], we systematically study the mechanism of polariton relaxation for liquid CO 2 under a weak external pumping. Classical cavity molecular dynamics (CavMD) simulations confirm that polariton relaxation results from the combined effects of (i) cavity loss through the photonic component and (ii) dephasing of the bright-mode component to vibrational dark modes as mediated by intermolecular interactions. The latter polaritonic dephasing rate is proportional to the product of the weight of the bright mode in the polariton wave function and the spectral overlap between the polariton and dark modes. Both these factors are sensitive to parameters such as the Rabi splitting and cavity mode detuning. Compared to a Fermi’s golden rule calculation based on a tight-binding harmonic model, CavMD yields a similar parameter dependence for the upper polariton relaxation lifetime but sometimes a modest disagreement for the lower polariton. We suggest that this disagreement results from polariton-enhanced molecular nonlinear absorption due to molecular anharmonicity, which is not included in our analytical model. Finally, we also summarize recent progress on probing nonreactive VSC dynamics with CavMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Role of self-generated magnetic fields in the inertial fusion ignition threshold

Magnetic fields spontaneously grow at unstable interfaces around hot-spot asymmetries during inertial confinement fusion implosions. Although difficult to measure, theoretical considerations and numerical simulations predict field strengths exceeding 5 kT in current National Ignition Facility experiments. Magnetic confinement of electrons then reduces the rate of hot-spot heat loss by >5%. We demonstrate this via magnetic post-processing of two-dimensional xRAGE hydrodynamic simulation data at bang time. We then derive a model for the self-magnetization, finding that it varies with the square of the hot-spot temperature and inversely with the areal density. The self-magnetized Lawson analysis then gives a slightly reduced ignition threshold. Time-dependent hot-spot energy balance models corroborate this finding, with the magnetic field quadrupling the fusion yield for near-threshold parameters. The inclusion of magnetized multi-dimensional fluid instabilities could further alter the ignition threshold and will be the subject of future work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Use of a New Analytical Model To Match Production Data and Identify Opportunities To Maximize Well Productivity in the Tuscaloosa Marine Shale Reservoir

The low productivity of the oil wells in the Tuscaloosa Marine Shale (TMS) Trend, located in Louisiana and Mississippi, is a mystery. Production data from 55 wells in the TMS Trend were analyzed to identify possible means of enhancing well productivity. The -1/2 slope in a log–log plot for reservoir linear flow (RLF) was observed for some wells, but not all, and the -1 slope for boundary–dominated flow (BDF) has not been seen in the past 5 years of production. The behavior of the TMS wells is attributed to the ultralow permeability of the TMS matrix and the decline of fracture conductivity, both of which delay the BDF. On the basis of the concept of the distance of investigation, derived from the radius–of–investigation concept, the matrix permeability of the seven TMS wells was estimated to be between 34 and 65 nd, with an average of 51 nd. A new mathematical model for production decline of multifractured horizontal wells was developed taking into consideration the time–dependent fracture conductivity during the BDF period. This model fits TMS–well production data, with an average error of 6.12% and an R2 value of 0.96. Assuming constant matrix permeability, fitting the new model to the production data in the BDF period gives a rate of fracture–conductivity decline of between 0.20 and 0.74% per month. The new mathematical model reveals opportunities to optimize well completion to enhance well productivity in the TMS Trend. For a given amount of fracture proppant allocated to a well, the shortest possible fracture spacing should be used to maximize well productivity. If the number of fractures is fixed as a constraint of well completion design, well productivity is inversely proportional to the square root of fracture spacing (i.e., if the fracture spacing is shortened by fourfold, well productivity is expected to double). If the horizontal wellbore length is fixed as a constraint of well completion, well productivity is inversely proportional to fracture spacing (i.e., if the fracture spacing is shortened by 50%, well productivity is expected to double).

Engineering↗
DOE OSTI2025

Bayesian inference analysis of jet quenching using inclusive jet and hadron suppression measurements

The JETSCAPE Collaboration reports a new determination of the jet transport parameter $\hat{q}$ in the quark-gluon plasma (QGP) using Bayesian inference, incorporating all available inclusive hadron and jet yield suppression data measured in heavy-ion collisions at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC). This multi-observable analysis extends the previously published JETSCAPE Bayesian inference determination of $\hat{q}$, which was based solely on a selection of inclusive hadron suppression data. jetscape is a modular framework incorporating detailed dynamical models of QGP formation and evolution, and jet propagation and interaction in the QGP. Virtuality-dependent partonic energy loss in the QGP is modeled as a thermalized weakly coupled plasma, with parameters determined from Bayesian calibration using soft-sector observables. This Bayesian calibration of $\hat{q}$ utilizes active learning, a machine-learning approach, for efficient exploitation of computing resources. The experimental data included in this analysis span a broad range in collision energy and centrality, and in transverse momentum. In order to explore the systematic dependence of the extracted parameter posterior distributions, several different calibrations are reported, based on combined jet and hadron data; on jet or hadron data separately; and on restricted kinematic or centrality ranges of the jet and hadron data. Tension is observed in comparison of these variations, providing new insights into the physics of jet transport in the QGP and its theoretical formulation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uptake of Pb and the Formation of Mixed (Ba,Pb)SO 4 Monolayers on Barite During Cyclic Exposure to Lead-Containing Sulfuric Acid

Barite (BaSO 4 ) is a common additive in lead-acid batteries, where it acts as a nucleating agent to promote the reversible formation and dissolution of PbSO 4 during battery cycling. However, little is known about the molecular-scale mechanisms the nucleation and cyclic evolution of PbSO 4 over a battery’s lifetime. In this study, we explore the responses of a barite (001) surface to cycles of high and low lead concentrations in the presence of 100 mM sulfuric acid using in-situ atomic force microscopy and high-resolution X-ray reflectivity. Here we find that PbSO 4 epitaxial films readily nucleate on the barite surface, even from solutions that are undersaturated relative to bulk PbSO 4 . Despite this, barite (001) proves to be an ineffective nucleator of bulk PbSO 4 , as multilayer growth is suppressed even in highly supersaturated solutions. Instead, we find evidence that Pb 2+ ions can directly exchange with Ba 2+ to create mixed (Ba,Pb)SO 4 surfaces. These chemically mixed surfaces do not host PbSO4 monolayers as readily as pristine barite, and the original reactivity is not regained until a fresh surface is reestablished by aggressive etching. Our results can be partly explained by traditional models of Stranski-Krastanov (S-K) growth, in which monolayer films are stabilized by a reduction in surface energy, but multilayer growth is inhibited by epitaxial strain. Complementary density functional theory calculations confirmed the basic energetic-terms of traditional S-K models, but also showed evidence form more complex, thickness-dependent, energetics than would be predicted from the S-K models. The experimental results can be better understood by extending the S-K model to consider the formation of mixed surfaces and films, which can have reduced strain and interfacial energies relative to pure films, while also being stabilized by entropy of mixing. These insights into non-stoichiometric heteroepitaxy will enable better predictions of how barite affects PbSO 4 nucleation in battery environments.

25 ENERGY STORAGE↗
DOE OSTI2021

Cookoff of Black Powder and Smokeless Powder

We have completed a series of both vented and sealed cookoff experiments of black powder and smokeless powder in our Sandia Instrumented Thermal Ignition (SITI) apparatus at bulk densities of 1078 and 729 kg/m 3 , respectively. The confining aluminum cylinder was ramped from room temperature to a set point temperature and then held at the setpoint temperature until ignition. The setpoint temperatures varied between 495 to 523 K for the black powder and 401 to 412 K for the more sensitive smokeless powder. The vented experiments show a significant delay in thermal ignition, indicating that the ignition is dependent on pressure. Post experimental debris shows greater violence for our smokeless powder experiments than our black powder experiments. A simplified universal cookoff model (UCM) was calibrated using the black powder and smokeless powder SITI data and used to predict pressurization and thermal ignition. The current work presents the first calibration of the UCM with a double base propellant. Finally, this work also presents the first pressure-dependent cookoff model for black powder and smokeless powder.

42 ENGINEERING↗
DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗
DOE OSTI2023

Strengthening model development and effects of low diffusing solutes to coarsening resistance in aluminum alloys

A modified Orowan strengthening model is proposed to account for finite rod-shaped precipitates with hemispherical caps in aluminum alloy systems. A combined computational and experimental approach is used to study the influences of anisotropic Orowan looping and solute-dislocation interaction on temperature-dependent yield strength. Here, the strengthening model is validated with a dataset containing 297 experimental precipitate geometries, chemistries, temperatures, and strength measurements, and achieves a strong predictive correlation of 0.8713 with experimentally measured yield strengths. Under conditions that are applicable to coarsening, constant particle volume fraction and aspect ratio, the model predicts that short rod precipitates provide far superior strengthening effects compared to plate precipitates. A cast Al-Si-Mg-Cu alloy with rod-shaped Q-phase (Al 3 Cu 2 Mg 9 Si 7 ) precipitates was developed with a novel chemistry exploring the use of low-diffusivity elements (Mn, Ni, V, Zr) to limit precipitate coarsening. The thermodynamic behavior of Mn, Ni, V, and Zr across the Q-phase interface is examined using transmission electron microscopy (TEM), first-principles density-functional theory (DFT) calculations. and atom-probe tomography (APT). DFT calculations utilizing TEM identified Q-phase/Al-matrix interfaces show that Mn, Ni, V, and Zr preferentially segregate to the Q-phase precipitate boundaries which suggests inhibition of precipitate coarsening and higher strengths after temperature exposure. Atom-probe tomography confirms solute atom partitioning/segregation at the Q-phase/Al-matrix interface, found in the modified commercial AS7GU alloy (A356 +0.5%Cu), which supports these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rapidity distributions of Z = 1 isotopes and the nuclear symmetry energy from Sn+Sn collisions with radioactive beams at 270 MeV/nucleon

The rapidity distributions of hydrogen isotopes emitted from central collisions of neutron-rich 132 Sn+ 124 Sn and neutron-deficient 108 Sn+ 112 Sn systems at 270 MeV/nucleon were investigated at RIKEN-RIBF. The data are compared with antisymmetrized molecular dynamics (AMD) calculations and the rapidity distributions can be reproduced after adjusting the in-medium nucleon-nucleon cross sections. The double ratios between the two reaction systems taken for the relative yields of deuteron to proton (d/p) and triton to proton (t/p) are further examined in the midrapidity domain, where the adjustments in the AMD calculations do not affect much on them. The d/p and t/p double ratios at midrapidity agree well with the ratio of the system neutron numbers and its squared value, respectively, and the rapidity dependence of these double ratios is consistent with a picture of partial mixing of colliding nuclei. By comparing with the AMD model which shows a strong symmetry energy dependence of the t/p double ratio, the experimental result in the midrapidity domain favors the calculation with a symmetry-energy slope parameter around L = 46 MeV rather than L = 108 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Synergy of Coupled Kink and Tearing Modes in Fast Ion Transport

One aspect of the interaction between fast ions and magnetohydrodynamic (MHD) instabilities is the fast ion transport. Coupled kink and tearing MHD instabilities have also been reported to cause fast ion transport. Recently, the ''kick" model has been developed to compute the evolution of the fast ion distribution from the neutral beam injection using instabilities as phase space resonance sources. The goal of this paper is to utilize the kick model to understand the physics of fast ion transport caused by the coupled kink and tearing modes. Soft X-ray diagnostics are used to identify the mode parameters in NSTX. The comparison of neutron rates measured and computed from time-dependent TRANSP simulation with the kick model shows the coupling of kink and tearing mode is important in determination of the fast ion transport. The numerical scan of the mode parameters shows that the relative phase of the kink and tearing modes and the overlapping of kink and tearing mode resonances in the phase space can affect the fast ion transport, suggesting that the synergy of the coupled modes may be causing the fast ion transpor

Energetic Particles↗
DOE OSTI2021

DPC Disposal Thermal Scoping Analysis

This is a progress report on thermal modeling for dual-purpose canister (DPCs) direct disposal that covers several available calculation methods and addresses creep and temperature-dependent properties in a salt repository. Three modeling approaches are demonstrated: A semi-analytical calculation method that uses linear solutions with superposition and imaging, to represent a central waste package in a larger array; A finite difference model of coupled thermal creep, implemented in FLAC2D; and An integrated finite difference thermal-hydrologic modeling approach for repositories in different generic host media, implemented in PFLOTRAN. These approaches are at different levels of maturity, and future work is expected to add refinements and establish the best applications for each.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

Introduction We previously developed a PBPK model template that consists of a single model “superstructure” with equations and logic found in many physiologically based pharmacokinetic (PBPK) models. Using the template, one can implement PBPK models with different combinations of structures and features. Methods To identify factors that influence computational time required for PBPK model simulations, we conducted timing experiments using various implementations of PBPK models for dichloromethane and chloroform, including template and stand-alone implementations, and simulating four different exposure scenarios. For each experiment, we measured the required computational time and evaluated the impacts of including various model features (e.g., number of output variables calculated) and incorporating various design choices (e.g., different methods for estimating blood concentrations). Results We observed that model implementations that treat body weight and dependent quantities as constant (fixed) parameters can result in a 30% time savings compared with options that treat body weight and dependent quantities as time-varying. We also observed that decreasing the number of state variables by 36% in our PBPK model template led to a decrease of 20–35% in computational time. Other factors, such as the number of output variables, the method for implementing conditional statements, and the method for estimating blood concentrations, did not have large impacts on simulation time. In general, simulations with PBPK model template implementations of models required more time than simulations with stand-alone implementations, but the flexibility and (human) time savings in preparing and reviewing a model implemented using the PBPK model template may justify the increases in computational time requirements. Conclusion Our findings concerning how PBPK model design and implementation decisions impact computational speed can benefit anyone seeking to develop, improve, or apply a PBPK model, with or without the PBPK model template.

Bernstein, Amanda S.↗
DOE OSTI2021

Energy Dependence in the Neutrino Scattering Data of MINERvA

As we prepare for lower neutrino energy beams where physics is highly energy-dependent, it is important to isolate factors that can contribute largely to these low energy neutrino experiments. The world of neutrino oscillation experiments uses a wide range of energies: from 0.7 GeV beam of T2K and MicroBooNE, 2 GeV beam of NOvA, to the 0.6 to 6.0 GeV beam produced by DUNE in the future. MINERvA’s data are currently the best place to test the upper end of the range for DUNE and can be extrapolated into both DUNE’s and NOvA’s oscillation maximum. The goal of the research is to constrain energy dependence in the neutrino scattering experiment using data from MINERvA and then determine what factors contribute to the observed energy dependence. The research is divided into two parts. First, I will analyze different theoretical models in different channels of interaction, such as the quasi-elastic and delta resonance channels, in terms of neutrino energy dependence. The goal is to study the models at the level of the structure functions, which emphasizes the W2 structure function (the C function for QE) dominates the MINERvA data, but the W3 is increasingly important for NOvA and DUNE. The second half of the research is data-driven and focuses on the different detectors and systematic effects. An experimental effect, the angle acceptance, is larger than the structure function effects. However, it is a detector geometry effect and is well measured and well modeled. Other effects such as the muon energy scale are small and localized. Additionally, the research will determine if the MINERvA GENIE model correctly predicts all of the energy dependence seen in the data, and identify the remaining unmodeled energy dependence between the MINERvA data and its best simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Spatio-temporal focal spot characterization and modeling of the NIF ARC kilojoule picosecond laser

The advanced radiographic capability (ARC) laser system, part of theNational Ignition Facility (NIF) at Lawrence Livermore National Laboratory, is a short-pulse laser capability integrated into the NIF. The ARC is designed to provide adjustable pulse lengths of ~1–38 ps in four independent beamlets, each with energies up to 1 kJ (depending on pulse duration). A detailed model of the ARC lasers has been developed that predicts the time- and space-resolved focal spots on target for each shot. Measurements made to characterize static and dynamic wavefront characteristics of the ARC are important inputs to the code. Modeling has been validated with measurements of the time-integrated focal spot at the target chamber center (TCC) at low power, and the space-integrated pulse duration at high power, using currently available diagnostics. In this work, these simulations indicate that each of the four ARC beamlets achieves a peak intensity on target of up to a few 10 18 W=cm 2 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Machine learning assisted derivation of minimal low-energy models for metallic magnets

Abstract We consider the problem of extracting a low-energy spin Hamiltonian from a triangular Kondo Lattice Model (KLM). The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange excludes the use of perturbation theory beyond the second order. We then introduce a Machine Learning (ML) assisted protocol to extract effective two- and four-spin interactions. The resulting spin model reproduces the phase diagram of the original KLM as a function of magnetic field and single-ion anisotropy and reveals the effective four-spin interactions that stabilize the field-induced skyrmion crystal phase. Moreover, this model enables the computation of static and dynamical properties with a much lower numerical cost relative to the original KLM. A comparison of the dynamical spin structure factor in the fully polarized phase computed with both models reveals a good agreement for the magnon dispersion even though this information was not included in the training data set.

Sharma, Vikram (ORCID:0000000189105519)↗
DOE OSTI2021

Validation of the EDGES Low-band Antenna Beam Model

The response of the antenna is a source of uncertainty in measurements with the Experiment to Detect the Global Epoch of Reionization Signature (EDGES). We aim to validate the electromagnetic beam model of the low-band (50–100 MHz) dipole antenna with comparisons between models and against data. We find that simulations of a simplified model of the antenna over an infinite perfectly conducting ground plane are, with one exception, robust to changes in the numerical electromagnetic solver code or algorithm. For simulations of the antenna with the actual finite ground plane and realistic soil properties, we find that two out of three numerical solvers agree well. Applying our analysis pipeline to a simulated drift-scan observation from an early EDGES low-band instrument that had a 10 m × 10 m ground plane, we find residual levels after fitting and removing a five-term foreground model from the simulated data binned in local sidereal time (LST) average about 250 mK with ±40 mK variation between numerical solvers. A similar analysis of the primary 30 m × 30 m sawtooth ground plane reduced the LST-averaged residuals to about 90 mK with ±10 mK between the two viable solvers. More broadly we show that larger ground planes generally perform better than smaller ground planes. Simulated data have a power that is within 4% of real observations, a limitation of net accuracy of the sky and beam models. We observe that residual spectral structures after foreground model fits match qualitatively between simulated data and observations, suggesting that the frequency dependence of the beam is reasonably represented by the models. We find that a soil conductivity of 0.02 S m{sup -1} and relative permittivity of 3.5 yield good agreement between simulated spectra and observations. This is consistent with the soil properties reported by Sutinjo et al. for the Murchison Radio-astronomy Observatory, where EDGES is located.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Reduced basis approximations of parameterized dynamical partial differential equations via neural networks

Projection-based reduced order models are effective at approximating parameter-dependent differential equations that are parametrically separable. When parametric separability is not satisfied, which occurs in both linear and nonlinear problems, projection-based methods fail to adequately reduce the computational complexity. Devising alternative reduced order models is crucial for obtaining efficient and accurate approximations to expensive high-fidelity models. In this work, we develop a timestepping procedure for dynamical parameter-dependent problems, in which a neural-network is trained to propagate the coefficients of a reduced basis expansion. This results in an online stage with a computational cost independent of the size of the underlying problem. Here, we demonstrate our method on several parabolic partial differential equations, including a problem that is not parametrically separable.

97 MATHEMATICS AND COMPUTING↗