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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Cell Dancoff-based embedded self-shielding capability for doubly heterogeneous particulate fuels in SCALE/Polaris

Polaris is a two-dimensional (2D) transport lattice physics capability in the SCALE code system for light-water reactor (LWR) analysis. SCALE/Polaris is being extended to treat doubly heterogeneous particulate fuels in LWRs with accident-tolerant fuels and prismatic high-temperature gas-cooled reactor (HTGR) fuel. Recently, a Dancoff-based Wigner-Seitz approximation capability based on the embedded self-shielding method (DWA-ESSM) was implemented into Polaris for efficient computation. A new double heterogeneity treatment capability based on DWA-ESSM in conjunction with the Hebert's collision probability method for double heterogeneity was developed and implemented for Polaris. The new capability was verified by performing benchmark calculations for the prismatic HTGR fuel compact problems with various design parameters through a code-to-code comparison between the Polaris and continuous-energy Monte Carlo results. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

A Proof of the Asymptotic Variance of Path Length Estimators for Single-Collision Monte Carlo Source Iteration in the Thick Diffusion Limit

Here, we prove a theorem relating the variance of path length estimators for single-collision Monte Carlo source iteration to a parameter that becomes infinitesimally small in an important physical regime arising in radiative transfer. In our usage, “single-collision Monte Carlo source iteration” refers to Monte Carlo Boltzmann transport methods in which each Monte Carlo particle history includes no more than a single collision, and the physics of multiple scattering is modeled by lagging the scattering source term and iterating until this term converges. Our theorem can be used to construct variance reduction techniques which improve the order of the estimator variance. This enables calculations that would otherwise require impractically large sample sizes to achieve practical estimator uncertainties. We believe this is the first postulation of a theorem relating estimator variance to a limiting case parameter for single-collision Monte Carlo source iteration, and the first proof of such a theorem. We illustrate the theorem’s value with an example in which the authors of a transport method used the theorem to design a variance reduction technique that improved the uncertainty of their solution by a factor of about 500 for a proxy problem from radiative transfer that contains both optically-thick and optically-thin material.

Mathematics and Computing↗
DOE OSTI2024

Evaluation of XCT for Matrix Density Measurement of Particle Fuel Forms

Particle fuel forms generally consist of a dispersion of fuel, such as tristructural isotropic (TRISO) particles, within a refractory matrix (e.g., graphite or silicon carbide). The density of matrix materials for particle fuel forms is of interest for modeling fuel form strength and thermal properties and may be specified as a quality control parameter, depending on reactor design. Some of the uncertainty associated with traditional, manual approaches can be eliminated by performing x-ray computed tomography (XCT) on the fuel forms and applying image processing methods to generate a precise count of the number of particles. This also removes the need to include determination of particle count within each individual fuel form during fabrication. Unfortunately, reconstruction artifacts from high-Z uranium-bearing kernels prevent accurate measurement of individual particle volumes using this approach, so the use of mean particle mass and volume are still necessary for computation of average fuel form matrix density. This method of using XCT to count particles in individual fuel form for determination of average matrix density was applied to three archived compacts from the Advanced Gas Reactor Fuel Development and Qualification (AGR)-1 campaign, four archived compacts with uranium carbide/uranium oxide (UCO) TRISO from the AGR-2 campaign, and three archived UO 2 -TRISO compacts from the AGR-2 campaign. The resulting density values were compared with those previously reported, showing slight changes due to uncertainties in the previously used number of particles in each of these cylindrical, graphite matrix compacts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Discrete ordinates analysis of the forced-flight variance reduction technique in Monte Carlo neutral particle transport simulations

This paper presents mathematical formulations and methods to predict the effect of forced-flight variance reduction on Monte Carlo tally variance and calculation time. This includes deducing biasing operators that are then used to construct a history-score probability density function (HSPDF), which represents all possible Monte Carlo random walks and gives the probability of a Monte Carlo history scoring in a tally from a particular phase-space position. The history-score moment equations (HSMEs), the statistical moments of the HSPDF, are then derived to calculate the statistical behavior of the Monte Carlo tally when forced-flight variance reduction is applied. In addition, the future-time equation (FTE) is derived to predict the Monte Carlo computational time as a result of applying forced-flight variance reduction. The solutions of the HSMEs and FTE can be used to predict Monte Carlo computational cost. Furthermore, this work also describes a discrete ordinates method to solve the forced-flight HSMEs and FTE. Several 1-D and 2-D test problems verify that the derivations are performed and implemented correctly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

An Orthogonal Recursive Bisection (ORB) Based Time Advancement Algorithm for CFD-DEM Solvers

The time integration of the granular phase in coupled computational fluid dynamics (CFD) – discrete element method (DEM) simulations presents a unique computational challenge brought about by the large variations in particle collisional time scales. Particles in the dilute regions of the computational domain can be advanced with large time steps while dense regions require much smaller time increments. However, the time step size in most solvers is globally set as the limit for accuracy and stability imposed by the collisions and is typically orders of magnitude less than that required away from collisions. This work addresses this precise issue and provides a strategy to avoid the use of a global conservative small time step size for the entire set of particles.A novel time stepping algorithm for CFD-DEM solvers using a partitioning approach using orthogonal recursive bisection (ORB) that allows for variable time steps among particles is described and its computational performance is compared against baseline explicit methods, typically used in several CFD-DEM solvers. ORB has advantages of being relatively quick and easy to update incrementally and has the required heuristic behavior (i.e., it will split the region in half with a cluster on each side) when groups of particles are well separated (clustered). The algorithm presented in this work uses a local time stepping approach to resolve collisional time scales for subsets of particles that are present at the leaves of the ORB, thereby resulting in substantial reduction of computational cost. The parallel implementation of this method where a ``knapsack” algorithm is used in tandem with ORB for effective load-balancing is also presented, where a best possible partitioning is obtained based on number of particles and local time-stepping costs. The algorithm is tested against benchmark problems with varying particle distributions that include fluidized bed and riser flow scenarios. Preliminary results indicate that the approach is 2-3X faster than traditional explicit methods for problems that involve both dense and dilute regions, while maintaining the same level of accuracy.

adaptive timestepping↗
DOE OSTI2023

Study on Electrostatic Separation of Quinoline Insolubles from Coal Tar Pitch

The feasibility of electrical separation in the removal of quinoline insoluble (QI) particles from coal tar pitch (CTP) was experimentally investigated. QI particle involvement prohibits the effective fabrication of high-quality value-added products, such as carbon fibers, from CTP. A substantial and sustainable CTP market exists around the world; therefore, a strong incentive exists to develop a viable technical approach to effectively and economically remove QI particles from CTP. The electrical separation method shows promise to achieve this technical goal (Cao et al., 2012). Even with the given setup (wire- cylinder adapted), critical issues remain to be addressed for this method to be applicable to the CTP: (1) identifying the wash oil used in the original QI separation, (2) understanding the mechanism of QI separation, (3) characterizing the deposit, and (4) identifying the QI. This study integrated a set of experimental and analysis techniques into the electrical separation tests to address the aforementioned issues. Key findings are as follows: 1. Electric current responses: • The electric current level of the CTP–wash oil solution reported by Cao et al. (2012) can be attained by using a mixture of 25% quinoline and 75% toluene for the CTPs examined in this study under the same electrical load condition. • The electric current tends to decrease during the test period because of the decreasing number of charged particles. • The reversed field corresponded to the configuration of electrostatic precipitation for positive corona discharge. The high electric field can result in dielectric breakdown and lead to an abrupt current surge. 2 Deposit response and solvent candidates: • Deposit of particles in CTP mixture can be effectively implemented in a wire-cylinder configuration as proposed and examined in this study. • Deposit depends on the solvents. Among the solvents tested, two- and three-part solvents that included quinoline and ethanol (i.e., 25% quinoline and 75% toluene; 50% quinoline and 50% toluene; and 33% wash oil, 33% BTX, and 34% ethanol) produced the highest deposit weight. • The deposit process examined in this study is derived from the charged particles. An appreciable relation exists between deposit weight and electric charge. 3. QI removal efficiency (RE): • The RE of the electrostatic separation can reach as high as 76.2% for Carbores, and 61.6% for Koppers. • The RE can be further enhanced if the field level increases from 0.16 kV/mm that was used in the current study to 0.23 kV/mm, according to the relation established between the RE and the electric field. 4. Testing of the modeling system: • The motion of particles is originally driven by the charge-based electric force in the cases tested. The solid particle separation mechanism is similar to that of QI deposition in CTP. • The mechanical movement of solid particles can be strongly affected by the gravitational and viscous forces in the electric field. 5. EDS analysis and chemical compositions: • The main chemical composition of deposit QI matches that of as-prepared CTP QI. The deposit QI is derived from the same group of the CTP QI. • In addition to carbon, the QI contains oxygen, sodium, aluminum, silicon, iron, and sulfur. The work for the near future is also discussed.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Calculations of electronic excitation by protons and alpha particles in silicon

This paper presents an ab initio method of calculating the valence electron contribution to the stopping and interaction cross sections of swift ions in matter using linear response calculations of the dielectric function in crystals. We estimate the contribution to the stopping and cross sections by repeated electron capture and stripping of the projectile ion by the medium. We also predict the electronic stopping of protons and alpha particles in silicon and compare to measured values. The predictions generally agree with the data at ion speeds greater than 1 atomic unit. We find that electron capture and stripping is at most a small contribution to the stopping for both ions studied.

electron excitation, silicon, nuclear interactions↗
DOE OSTI2025

Finite-volume formalism for physical processes with an electroweak loop integral

This study investigates finite-volume effects in physical processes that involve the combination of long-range hadronic matrix elements with electroweak loop integrals. We adopt the approach of implementing the electroweak part as the infinite-volume version, which is denoted as the EW ∞ method in this work. A general approach is established for correcting finite-volume effects in cases where the hadronic intermediate states are dominated by either a single particle or two particles. For the single-particle case, this work derives the infinite volume reconstruction method from a new perspective. For the two-particle case, we provide the correction formulas for power-law finite-volume effects and unphysical terms with exponentially divergent time dependence. The finite-volume formalism developed in this study has broad applications, including the QED corrections in various processes and the two-photon exchange contribution in 𝐾 𝐿 → 𝜇 + ⁢𝜇 − or 𝜂 → 𝜇 + ⁢𝜇 − decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1996

Dust and Sputtered Particle Streams in Cometary Atmosphere

Dynamics of dust particles in a comet atmosphere was investigated using Monte-Carlo simulation method taking into account radiation and gravitational forces applied to the particles. The model distribution function found out in VEGA experiments was chosen for calculations. Dust particles with masses more then 10(exp -10) g were considered. The delay effect for the big mass particles is shown. In this paper the boundary distribution function for sputtered particles drifting off the surface was determined using Nochilla's model. General dependences for the normal component of the relative mass velocity of sputtered particles are given as the function of particle energy normalized by Tomas-Fermi energy.

Svirschevsky, Stanislav B.↗
DOE OSTI2020

Two-particle correlation functions in cluster perturbation theory: Hubbard spin susceptibilities

Cluster perturbation theory (CPT) is a computationally economic method commonly used to estimate the momentum- and energy-resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that effectively measure the single-particle Green's function, e.g., angle-resolved photoemission spectroscopy. However, many experimental observables are given by two-particle correlation functions. CPT can be extended to compute two-particle correlation functions by approximately solving the Bethe-Salpeter equation. We implement this method and focus on the transverse spin susceptibility, measurable via inelastic neutron scattering or with optical probes of atomic gases in optical lattices. Finally, we benchmark the method with the one-dimensional Fermi-Hubbard model by comparing with known results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics

Oriented attachment (OA) of nanoparticles is an important crystal growth pathway in the synthesis of hierarchical structures. Although a significant understanding of OA has been made, the effect of atomistic misalignment and the roles of solvent/particle and particle/particle interactions on the structure–energy relationship during an OA remain elusive. In this study, we perform molecular dynamics simulations to calculate the potential of mean force (PMF) profile for gibbsite particle translation on a gibbsite slab with 1 or 2 intervening water layers (1W or 2W). The structures of the gibbsite surfaces and the confined water are analyzed to determine how the number and type of hydrogen bonds (H-bonds) influence the free energy profile during the translation. The PMF profile exhibits a periodicity of length 5.078 Å, consistent with the gibbsite unit cell size along the translation direction. The changes in the surface–water and water–water hydrogen bond network and water and surface OH groups’ orientations during the translation are strongly coupled with the changes in the PMF profile in the 1W case. However, when increasing the number of intervening water layers from 1W to 2W, the particle/slab misalignment becomes a dominant factor controlling the behavior of the PMF profile. We also establish a method to quantify misalignment between the particle and the slab, which exhibits a strong correlation with the free energy for the 2W case. These results shed more light into the roles of particle/slab misalignment and hydrogen bond network in the OA of mineral particles in aqueous solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

COMPASO : A new halo finder for competitive assignment to spherical overdensities

We describe a new method (compaso) for identifying groups of particles in cosmological N-body simulations. compaso builds upon existing spherical overdensity (SO) algorithms by taking into consideration the tidal radius around a smaller halo before competitively assigning halo membership to the particles. In this way, the compaso finder allows for more effective deblending of haloes in close proximity as well as the formation of new haloes on the outskirts of larger ones. This halo-finding algorithm is used in the abacussummit suite of N-body simulations, designed to meet the cosmological simulation requirements of the Dark Energy Spectroscopic Instrument (DESI) survey. compaso is developed as a highly efficient on-the-fly group finder, which is crucial for enabling good load-balancing between the GPU and CPU and the creation of high-resolution merger trees. In this paper, we describe the halo-finding procedure and its particular implementation in abacus, accompanying it with a qualitative analysis of the finder. We test the robustness of the compaso catalogues before and after applying the cleaning method described in an accompanying paper and demonstrate its effectiveness by comparing it with other validation techniques. We then visualize the haloes and their density profiles, finding that they are well fit by the NFW formalism. Finally, we compare other properties such as radius–mass relationships and two-point correlation functions with that of another widely used halo finder, rockstar.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

Microwave Polarized Signatures Generated within Cloud Systems: SSM/I Observations Interpreted with Radiative Transfer Simulations

Special Sensor Microwave /Imager (SSM/I) observations in cloud systems are studied over the tropics. Over optically thick cloud systems, presence of polarized signatures at 37 and 85 GHz is evidenced and analyzed with the help of cloud top temperature and optical thickness extracted from visible and IR satellite observations. Scattering signatures at 85 GHz (TbV(85) less than or = 250 K) are associated with polarization differences greater than or = 6 K, approx. 50%, of the time over ocean and approx. 40% over land. In addition. over thick clouds the polarization difference at 37 GHz is rarely negligible. The polarization differences at 37 and 85 GHz do not stem from the surface but are generated in regions of relatively homogeneous clouds having high liquid water content. To interpret the observations, a radiative transfer model that includes the scattering by non-spherical particles is developed. based on the T-matrix approach and using the doubling and adding method. In addition to handling randomly and perfectly oriented particles, this model can also simulate the effect of partial orientation of the hydrometeors. Microwave brightness temperatures are simulated at SSM/I frequencies and are compared with the observations. Polarization differences of approx. 2 K can be simulated at 37 GHz over a rain layer, even using spherical drops. The polarization difference is larger for oriented non-spherical particles. The 85 GHz simulations are very sensitive to the ice phase of the cloud. Simulations with spherical particles or with randomly oriented non-spherical ice particles cannot replicate the observed polarization differences. However, with partially oriented non-spherical particles, the observed polarized signatures at 85 GHz are explained, and the sensitivity of the scattering characteristics to the particle size, asphericity, and orientation is analyzed. Implications on rain and ice retrievals are discussed.

Prigent, Catherine↗
DOE OSTI2025

Micron Size NaCrO 2 Particles Enable High‐loading Dry‐processed Electrode for Sodium Ion Batteries

Dry-process fabrication using fibrillatable binder is emerging as a promising method to produce high-loading electrodes for energy storage applications, favored by its cost-efficiency and eco-friendliness. While previous studies have demonstrated the advantages of dry process over the traditional slurry method, there remains a gap in understanding how the particle size of active materials influences the mechanical and electrochemical performance of dry electrodes. In this study, four different particle size NaCrO 2 materials (Average size, S-NCO: 0.6 µm, M1-NCO 1.5 µm, M2-NCO: 4.4 µm, and L-NCO: 9.9 µm) are synthesized to investigate the effect of particle size on dry-processed high-loading electrodes. The findings reveal that the larger micron-sized (>4.4 µm) NCO dry films exhibit significantly improved tensile strength and electrochemical performance, primarily ascribed to the low film porosity, abundant inter-particle connection by the binder, comprehensive carbon coverage, and efficient percolation of the conductive pathway. Notably, a full cell incorporated with a high loading (5.2 mAh cm −2 ) and high active material ratio (96.5 wt.%) L-NCO film electrode demonstrates promising cycling stability and rate capability. Furthermore, these results provide valuable insights regarding the design and fabrication of dry-processed electrodes for future energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2023

A simple, validated approach for design of two-dimensional periodic particle patterns via acoustophoresis

Two-dimensional patterning of microparticles enables a wide range of functional materials, including patterned energy storage electrodes, flexible electronics, and sensor arrays. Particle patterning via acoustics offers an attractive path to generate a wide variety of 2D periodic patterns that introduce tailorable hierarchical porosity, useful for controlling surface area, transport distances, and other properties. This method is most effective with micron scale particles and patterns of tens to hundreds of microns. To enable systematic exploration of the broad design space for such patterns, this work develops a model of 2D and 3D assembly of particles at high loadings and validates the obtained patterns against both experiments and more computationally intensive modeling techniques. Using this simple model, connections are mapped between input parameters (like actuation conditions, particle volume fraction, material properties) and output geometrical features (like void size and shape, pattern connectivity, and surface area) so that they can be tailored to given applications. The utility of this simple model is illustrated by predicting and then experimentally demonstrating new hierarchical patterns resulting from multiple waves of different frequencies interacting. These multiscale patterns offer the potential to lift the limits on surface area, diffusion distances, and other features.

42 ENGINEERING↗
NASA NTRS1992

Remote Sensing Data from CLARET: A Prototype Cart Data Set

A data set containing radiation, meteorological, and cloud sensor observations is documented. It was prepared for use by the Department of Energy's Atmospheric Radiation Measurement (ARM) program and other interested scientists. These data are a precursor of the types of data that ARM Cloud And Radiation Testbed (CART) sites will provide. The data are from the Cloud Lidar And Radar Exploratory Test (CLARET) conducted by the Wave Propagation Laboratory during autumn 1989 in the Denver-Boulder area of Colorado primarily for the purpose of developing new cloud-sensing techniques on cirrus. After becoming aware of this experiment, ARM scientists requested archival of subsets or the data to assist in the developing ARM program. Five CLARET cases were selected: two with cirrus, one with stratus, one with mixed-phase clouds, and one with clear skies. The cases range from 2 to 9.5 h in length. A pyranometer, pyrgeometer, pyrheliometer, and an infrared radiometer constituted the ensemble of instruments that provided surface radiation data. A lidar, radar, and ceilometer observed the cloud geometrical structure, and visual reports and all-sky camera observations were assimilated to provide cloud cover data. Radiosondes, wind profiler, RASS (profiling virtual temperature), microwave radiometers (observing column integrated liquid water and water vapor), and standard surface measurements provided meteorological data. Satellite data from the stratus case and one cirrus case were analyzed for statistics on cloud cover and top height. The main body of the selected data are available on diskette from the Wave Propagation Laboratory or Los Alamos National Laboratory. In addition to documenting the data set, this report describes CLARET and gives a bibliography of publications associated with the project. Some preliminary results of CLARET' research are also summarized. Simultaneous CO 2 lidar and radar backscatter measurements were shown to provide estimates of the effective radius of ice particles. Simultaneous radar and infrared radiometer data appear useful for estimating column-integrated numbers and average sizes of ice cloud particles. Ice water content obtained with this method compared favorably with values from another empirical technique using radar data alone. Depolarization of the CO 2 lidar signal from ice clouds was surprisingly small, suggesting that calculation of backscatter from nonspherical particles for this lidar is a tractable problem. Examples are also cited of CO 2 lidar measurements of the effective radius of water cloud drop size distributions and of inference of the size of pristine ice crystals that assume a particular orientation in the air. These parameters are all important to radiative transfer through clouds.

Clouds (Meteorology)↗