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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Improving the particle dry deposition scheme in the CMAQ photochemical modeling system

Dry deposition of atmospheric aerosols in large-scale models is a critical, but highly uncertain, sink process with a strong dependence on particle size, meteorological conditions, and land surface properties. This study investigates the particle dry deposition scheme implemented in the standard Community Multiscale Air Quality (CMAQ) model v5.2.1, characterizes its underlying parameterized components with comparison to a similar scheme in a contemporary regional-scale model, and proposes two updated schemes that are then evaluated with available ambient particle deposition velocity (V d ) measurements. Both updated schemes reduce the surprisingly strong dependence of deposition velocity on the aerosol mode width, with one scheme further introducing a dependence on vegetation coverage that is broadly consistent with variability in observations between vegetated and non-vegetated surfaces. Compared to the base scheme, the updated scheme with vegetation dependence increases V d for submicron particles and decreases it for larger particles by an average of 37% and –66%, respectively. This scheme performs statistically better than the base scheme, reducing fractional biases by 56%–97% for vegetated land-use types and has roughly equivalent performance over water. The base and updated schemes are tested with three annual CMAQ (v5.2.1) simulations for the year 2011; predicted ambient aerosol concentrations are evaluated with routine monitoring network observations and predicted dry deposition fluxes are evaluated with data from the Clean Air Status and Trends Network (CASTNET). The updated scheme with vegetation dependence reduces negative fractional biases for PM 10 by 41% and positive fractional biases for PM 2.5 organic carbon by 15%. This scheme has been incorporated into the most recent publicly accessible versions of CMAQ (v5.3 and beyond) to replace the scheme used in previous versions of CMAQ (v4.5 through v5.2.1).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

ENDF/B-VIII.1: Updated Nuclear Reaction Data Library for Science and Applications

The ENDF/B-VIII.1 library is the newest recommended evaluated nuclear data file by the Cross Section Evaluation Working Group (CSEWG) for use in nuclear science and technology applications, and incorporates advances made in the six years since the release of ENDF/B-VIII.0. Among key advances made are that the 239 Pu file was reevaluated by a joint international effort and that updated 16,18 O, 19 F, 28–30 Si, 50–54 Cr, 55 Mn, 54,56,57 Fe, 63,65 Cu, 139 La, 233,235,238 U, and 240,241 Pu neutron nuclear data from the IAEA coordinated INDEN collaboration were adopted. Over 60 neutron dosimetry cross sections were adopted from the IAEA's IRDFF-II library. In addition, the new library includes significant changes for 3 He, 6 Li, 9 Be, 51 V, 88 Sr, 103 Rh, 140,142 Ce, Dy, 181 Ta, Pt, 206–208 Pb, and 234,236 U neutron data, and new nuclear data for the photonuclear, charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were reevaluated or provided for the very first time. On the covariance side, work was undertaken to introduce better uncertainty quantification standards and testing for nuclear data covariances. The significant effort to reevaluate important nuclides has reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper, and stainless steel containing benchmarks. Data issues hindered the successful deployment of the previous ENDF/B-VIII.0 for commercial nuclear power applications in high burnup situations. These issues were addressed by improving the 238 U and 239,240,241 Pu evaluated data in the resonance region. The new library performance as a function of burnup is similar to the reference ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Inelastic peridynamic model for molecular crystal particles

The peridynamic theory of solid mechanics is applied to modeling the deformation and fracture of micrometer-sized particles made of organic crystalline material. A new peridynamic material model is proposed to reproduce the elastic–plastic response, creep, and fracture that are observed in experiments. The model is implemented in a three-dimensional, meshless Lagrangian simulation code. In the small deformation, elastic regime, the model agrees well with classical Hertzian contact analysis for a sphere compressed between rigid plates. Under higher load, material and geometrical nonlinearity is predicted, leading to fracture. Finally, the material parameters for the energetic material CL-20 are evaluated from nanoindentation test data on the cyclic compression and failure of micrometer-sized grains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

An Update to the Letter of Intent for MATHUSLA: Search for Long-Lived Particles at the HL-LHC

We report on recent progress in the design of the proposed MATHUSLA Long Lived Particle (LLP) detector for the HL-LHC, updating the information in the original Letter of Intent (LoI), see CDS:LHCC-I-031, arXiv:1811.00927. A suitable site has been identified at LHC Point 5 that is closer to the CMS Interaction Point (IP) than assumed in the LoI. The decay volume has been increased from 20 m to 25 m in height. Engineering studies have been made in order to locate much of the decay volume below ground, bringing the detector even closer to the IP. With these changes, a 100 m x 100 m detector has the same physics reach for large c$\tau$ as the 200 m x 200 m detector described in the LoI and other studies. The performance for small c$\tau$ is improved because of the proximity to the IP. Detector technology has also evolved while retaining the strip-like sensor geometry in Resistive Plate Chambers (RPC) described in the LoI. The present design uses extruded scintillator bars read out using wavelength shifting fibers and silicon photomultipliers (SiPM). Operations will be simpler and more robust with much lower operating voltages and without the use of greenhouse gases. Manufacturing is straightforward and should result in cost savings. Understanding of backgrounds has also significantly advanced, thanks to new simulation studies and measurements taken at the MATHUSLA test stand operating above ATLAS in 2018. We discuss next steps for the MATHUSLA collaboration, and identify areas where new members can make particularly important contributions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Barkas effect in strongly magnetized plasmas

Strongly magnetized plasmas, which are characterized by the particle gyrofrequency exceeding the plasma frequency, exhibit novel transport properties. For example, recent work showed that the friction force on a test charge moving through a strongly magnetized plasma not only consists of the typical stopping power component but also includes components perpendicular to the test charge's velocity. However, these studies only considered test charges that have the same sign as the charge of the plasma particles. Here, we extend these calculations to the case of charges with opposite signs (such as an ion interacting with strongly magnetized electrons). This is done with both a novel generalized Boltzmann kinetic theory and molecular dynamics simulations. It is found that the friction force changes dramatically depending on the sign of the interacting charges. Likewise, the stopping power component for oppositely charged particles decreases in magnitude compared with like-charged particles, and the perpendicular components increase in magnitude. Moreover, the difference between the two cases increases as the gyrofrequency becomes larger compared with the plasma frequency. Finally, the electrical resistivity is calculated from the friction force, where it is found that strong magnetization in conjunction with oppositely charged interactions significantly decreases the parallel resistivity and increases the perpendicular resistivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Understanding and control of Zener pinning via phase field and ensemble learning

Zener pinning refers to the dispersion of fine particles which influences grain size distribution via movement of grain boundaries in a polycrystalline material. Grain size distribution in polycrystals has a significant impact on their properties including physical, chemical, mechanical, and optical to name a few. We explore the use of Phase-field modeling and machine-learning techniques to understand and improve the control of grain size distribution via Zener pinning in polycrystalline materials. We develop a machine learning model that determines the relative importance of various parameters to exercise microstructure control via Zener pinning. Our workflow combines high-throughput phase-field simulations and machine learning to address the computational bottlenecks associated with large-scale simulations as well as identify features necessary for microstructure control in polycrystals. A random forest (RF) regression model was developed to predict grain sizes based on five Phase-field model parameters, achieving an average prediction error of 0.72 nm for the training data and 1.44 nm for the test data. The importance of the input parameters is analyzed using the SHapley Additive exPlanations (SHAP) approach which reveals that diffusivity, volume fraction, and particle diameter are the most important parameters in determining the final grain size. These findings will allow us to select the best second-phase particles, optimize grain size distributions and thus design microstructures with the desired properties. The developed method is a highly versatile and generalizable approach that can be used to assess the combined effects of individual features in the presence of multiple variables.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving neutrino energy estimation of charged-current interaction events with recurrent neural networks in MicroBooNE

We present a deep learning-based method for estimating the neutrino energy of charged-current neutrino-argon interactions. We employ a recurrent neural network (RNN) architecture for neutrino energy estimation in the MicroBooNE experiment, utilizing liquid argon time projection chamber (LArTPC) detector technology. Traditional energy estimation approaches in LArTPCs, which largely rely on reconstructing and summing visible energies, often experience sizable biases and resolution smearing because of the complex nature of neutrino interactions and the detector response. The estimation of neutrino energy can be improved after considering the kinematics information of reconstructed final-state particles. Utilizing kinematic information of reconstructed particles, the deep learning-based approach shows improved resolution and reduced bias for the muon neutrino Monte Carlo simulation sample compared to the traditional approach. In order to address the common concern about the effectiveness of this method on experimental data, the RNN-based energy estimator is further examined and validated with dedicated data-simulation consistency tests using MicroBooNE data. We also assess its potential impact on a neutrino oscillation study after accounting for all statistical and systematic uncertainties and show that it enhances physics sensitivity. This method has good potential to improve the performance of other physics analyses. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Fully Implicit Conjugate Heat Transfer Analysis of the ARC-Class Vacuum Vessel

The coupled simulation of fusion reactor blankets including neutronics, thermal-hydraulics and thermo-mechanics is expected to speed up the design cycle of fusion reactor design concepts. In this work we demonstrate tight implicit coupling of conjugate heat transfer using the open-source Computational Fluid Dynamics software OpenFOAM for thermo-fluid mechanics and Diablo for thermo-solid mechanics. The heat transfer analysis is augmented by volumetric energy deposition from neutronic calculations using the Monte Carlo N-particle code on both solid and fluid parts of the vacuum vessel. An additional heat flux is imposed on the first wall estimated from the design power of the reactor. The tight coupling is realized through the open-source coupling library, preCICE, and tested on the vacuum vessel of the affordable, robust, compact reactor design by Commonwealth Fusion Systems. The features of the coupling and the influence of different coupling parameters such as coupling schemes, acceleration techniques and convergence criterion are discussed. The coupled simulation results are compared to a thermal-hydraulics simulation which includes only the fluid domains (the liquid immersion molten salt blanket and cooling channel) to demonstrate usefulness of a coupled simulation. Further analysis is performed to identify regions of hot spots for subsequent design improvement. This introduces the outline for integrating conjugate electromagnetics and fluid/solid mechanics (e.g., allow for deformation of the cooling channel walls) with our present approach for future analysis.

Sircar, Arpan↗
DOE OSTI2021

Reactor cell neutron dose for the molten salt breeder reactor conceptual design

The private sector’s interest in the active development of molten salt reactors has led to the need to develop and test advanced modeling and simulation tools to analyze various advanced reactor types under numerous conditions. This paper discusses the effort undertaken to model the Oak Ridge National Laboratory (ORNL) Molten Salt Breeder Reactor (MSBR) design using ORNL’s Shift Monte Carlo code. The MSBR model integrates a Monte Carlo N-Particle (MCNP) MSBR core model with an MCNP model that was generated from a CAD model of the external components and the reactor building, which was subsequently run in Shift. This paper focuses on development of the fully integrated model and its use in performing neutron transport calculations in the reactor cell area. This model is intended to aid in understanding radiological dose conditions during operation, as well as the iron dpa rates in the reactor vessel. The neutron biological dose rates and flux calculated in the reactor cell are much higher in the MSBR than in typical light-water reactors. The implications of these results and future work are also discussed in this paper.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Constructing field-aligned coordinate systems for gyrokinetic simulations of tokamaks in X-point geometries

Structures in tokamak plasmas are elongated along the direction of the magnetic field and short in the directions perpendicular to the magnetic field. Many tokamak simulation codes take advantage of this by using a field-aligned coordinate system. However, field-aligned coordinate systems have a coordinate singularity at magnetic X-points where the poloidal magnetic field vanishes, which makes it difficult to use field-aligned coordinate systems when simulating the core and scrape-off layer simultaneously. Here, we present an algorithm for grid generation and computing geometric quantities in a standard field-aligned coordinate system that avoids the singularity and allows one to conduct two-dimensional gyrokinetic axisymmetric simulations in X-point geometries. Convergence tests of advection, boundary value problems and geometric quantities all show greater than first-order convergence even in the vicinity of the X-point. We also demonstrate the geometric consistency of our algorithm with an example simulation of the spherical tokamak for energy production, which shows machine-precision particle conservation.

fusion plasma↗
DOE OSTI2025

Blockage effects in the chemotaxis of diffusiophoretic particles

Transport mechanisms at the micro- and nano-scale play an essential role in regulating intracellular organization. Recent work indicates that directed motion of constituents inside cells can emerge through diffusiophoretic transport, in which colloidal particles move under the influence of chemical gradients. Here, we examine how blockers—passive or actively consuming—reshape those gradients and thereby influence the motion of diffusiophoretic particles. By combining analytical solutions with finite element simulations, we first show that a single blocker can distort a background gradient enough to create or eliminate stagnation points, significantly modifying particle transport. We then introduce a second, explicitly sized blocker at one of these stagnation points and measure how its finite radius alters the diffusiophoretic velocity field for a test particle. Even moderate changes in the second blockers size can cause noticeable shifts in the substrate distribution, highlighting the importance of accounting for explicit particle radii under crowded or consumption-driven conditions. Our findings underscore that subtle geometric variations—such as the radii and positions of two or more blockers—can profoundly affect diffusiophoretic motion, providing a more complete picture of how blocking and crowding phenomena shape intracellular transport.

Song, Zehao [Northwestern Univ., Evanston, IL (Uni↗
DOE OSTI2022

Platinum nanoparticle compression: Combining in situ TEM and atomistic modeling

The mechanical behavior of nanoparticles governs their performance and stability in many applications. However, the small sizes of technologically relevant nanoparticles, with diameters in the range of 10 nm or less, significantly complicate experimental examination. These small nanoparticles are difficult to manipulate onto commercial test platforms and deform at loads that are below the typical noise floor of the testing instruments. Here, we synthesized small platinum nanoparticles directly onto a mechanical tester and used a modified nanomanipulator to enhance load resolution to the nanonewton scale. We demonstrated the in situ compression of an 11.5-nm platinum nanoparticle with simultaneous high-resolution measurements of load and particle morphology. Molecular dynamics simulations were performed on similarly sized particles to achieve complementary measurements of load and morphology, along with atomic resolution of dislocations. The experimental and simulation results revealed comparable values for the critical resolved shear stress for failure, 1.28 and 1.15 GPa, respectively. Altogether, this investigation demonstrated the promise of, and some initial results from, the combination of atomistic simulations and in situ experiments with an unprecedented combination of high spatial resolution and high load resolution to understand the behavior of metal nanoparticles under compression.

42 ENGINEERING↗
DOE OSTI2024

Scattering Calorimeter FY24 Deliverable Report

A simulation-based method has been developed to prototype new detector designs for nuclear data measurements utilizing neutron scattering. This method uses representative physics inputs for signal and background generation, full detector resolution smearing benchmarked by experimental data, and a neutron beam timing simulation to produce analyzable output like a physical measurement. A test case has been studied using a hybrid time-of-flight calorimeter detector for scattering cross-section measurements on 239 Pu with 1-5 MeV incident monoenergetic neutrons. Data analysis methods have been developed to perform event-level particle reconstruction and reaction channel discrimination. This analysis has been used to estimate the capability of the test detector to perform simultaneous scattering and fission cross section measurements, as well as its ability to provide neutron spectra and particle angular information.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A numerical solver for investigating the space charge effect on the electric field in liquid argon time projection chambers

This paper reports the development of a numerical solver aimed to simulate the interaction between the space charge (i.e. ions) distribution and the electric field in liquid argon time projection chamber (LArTPC) detectors. The ion transport equation is solved by a time-accurate, cell-centered finite volume method and the electric potential equation by a continuous finite element method. The electric potential equation updates the electric field which provides the drift velocity to the ion transport equation. The ion transport equation updates the space charge density distribution which appears as the source term in the electric potential equation. The interaction between the space charge distribution and the electric field is numerically simulated within each physical time step. The convective velocity in the ion transport equation can include the background flow velocity in addition to the electric drift velocity. The numerical solver has been parallelized using the Message Passing Interface (MPI) library. Numerical tests show and verify the capability and accuracy of the current numerical solver. It is planned that the developed numerical solver, together with a Computational Fluid Dynamics (CFD) package which provides the flow velocity field, can be used to investigate the space charge effect on the electric field in large-scale particle detectors.

42 ENGINEERING↗
DOE OSTI2022

AMS Thermal Cooling System (Final Report)

The Alpha Magnetic Spectrometer (AMS) is a U.S. Department of Energy-sponsored particle physics experiment on the International Space Station (ISS). AMS is exploring some of the most fundamental questions in physics such as understanding dark matter, antimatter, the origin of cosmic rays and their characteristics as well as searching for new physics phenomena in the universe. It has recorded more than 200 billion cosmic rays since its launch in May 2011. Over time, anomalies associated with the dedicated cooling system of the AMS Silicon Tracker system were observed, leading to the discovery of progressive deterioration in the functioning of the cooling system's four redundant pumps. The Tracker is crucial to the scientific mission of AMS, as it is the only subdetector that can distinguish matter from antimatter. This report details the successful program of work for the installation of the Upgraded Tracker Thermal Pump System (UTTPS) on AMS. This program included: identifying the root cause of deterioration in the original pumps; design, production, testing, and integration of the new UTTPS cooling system; launch of the UTTPS to ISS; installation of the UTTPS in AMS across a series of four complex extra-vehicular activities (EVAs); and establishment of a dedicated Flight Simulator Laboratory to test the performance of the UTTPS under various thermal conditions. This program was critical to the success of the AMS experiment, and its successful completion will enable AMS to continue taking data through 2030.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Dynamic load balancing with enhanced shared-memory parallelism for particle-in-cell codes

Furthering our understanding of many of today’s interesting problems in plasma physics – including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects – requires large-scale kinetic simulations using particle-in-cell (PIC) codes. However, these simulations are extremely demanding, requiring that contemporary PIC codes be designed to efficiently use a new fleet of exascale computing architectures. To this end, the key issue of parallel load balance across computational nodes must be addressed. We discuss the implementation of dynamic load balancing by dividing the simulation space into many small, self-contained regions or ‘‘tiles,’’ along with shared-memory (e.g., OpenMP) parallelism both over many tiles and within single tiles. The load balancing algorithm can be used with three different topologies, including two space-filling curves. Here, we tested this implementation in the code Osiris and show low overhead and improved scalability with OpenMP thread number on simulations with both uniform load and severe load imbalance. Compared to other load-balancing techniques, our algorithm gives order-of-magnitude improvement in parallel scalability for simulations with severe load imbalance issues.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Extreme radiation emission regime for electron beams in strong focusing ion channels and undulators

A fundamental comparison between a magnetic undulator and an ion channel, or betatron, radiation from relativistic electrons is presented. While conventional theories nominally range from the undulator (𝐾 <1) to the wiggler (𝐾 >1) regime, they are only applicable for sufficiently large Lorentz factors (𝛾 0 ≫𝐾). They therefore do not account for high 𝐾/𝛾 0 cases, for which we show that particle trajectories and radiation characteristics strongly deviate from the linear predictions in both magnetic undulators and ion channels. This problem arises from the fundamental differences between a magnetostatically and electrostatically induced oscillation. A reformulation of both the ion channel betatron wavelength and amplitude, as well as the same parameters in a magnetic undulator, permits us to compare cases with equivalent oscillation period and amplitude in the two different scenarios. The notable differences in spectral features of the two radiation mechanisms can then be addressed via numerical simulations of single particle as well as full beam dynamics. Additionally, we identify and quantify a novel transverse orbit precession effect in ion channels for particles with initial angular momentum relative to the device axis. This effect, which is significant in cases of strong transverse kinetic energy oscillations, alters both the radiation divergence and the beam emittance. In this paper, we present this new theoretical framework and compare its results with numerical simulation applied to realizable experimental tests of such radiation sources.

Frazzitta, Andrea [University of Rome “La Sapienza↗
DOE OSTI2021

The Effect of Warm Dark Matter on Early Star Formation Histories of Massive Galaxies: Predictions from the CROC Simulations

Several massive (M * > 108 M ⊙ ), high-redshift (z = 8–10) galaxies have recently been discovered to contain stars with ages of several hundred million years, pushing the onset of star formation in these galaxies back to z ~ 15. The very existence of stars formed so early may serve as a test for cosmological models with suppressed small-scale power (and, hence, late formation of cosmic structure). We explore the ages of the oldest stars in numerical simulations from the Cosmic Reionization On Computers project with cold dark matter (CDM) and two warm dark matter (WDM) cosmologies with 3 and 6 keV particles. There are statistically significant differences of ~5 Myr between average stellar ages of massive galaxies in CDM and 3 keV WDM, while CDM and 6 keV WDM are statistically indistinguishable. Even this 5 Myr difference, however, is much less than current observational uncertainties on the stellar population properties of high-redshift galaxies. The age distributions of all galaxies in all cosmologies fail to produce a substantial Balmer break, although uncertainties in dust attenuation are a potentially significant factor. Finally, we assess the convergence of our simulation predictions and find that the systematic uncertainties on individual galaxy properties are comparable to the differences between cosmologies, suggesting these differences may not be numerically robust.

79 ASTRONOMY AND ASTROPHYSICS↗