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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

User’s Manual for RESRAD-BUILD Code V.4: Vol. 1 – Methodology and Models Used in RESRAD-BUILD Code

The RESRAD-BUILD computer code models radionuclide release and transport in indoor environments and performs pathway analyses to evaluate the potential radiological dose and risk incurred by an individual who works or lives in a building contaminated with radioactive material or housing radioactively contaminated furniture or equipment. The code provides four geometries to characterize a radiation source: point, line, area, and volume, in which radionuclides are homogeneously distributed. Radionuclides contained in a source are considered to be released to the indoor air due to various processes including erosion (mechanically or weathering), diffusion (for tritium and radon in a volume source), or emanation (radon in a point, line, or area source). The release can proceed through different time phases with different rates. In RESRAD-BUILD Version 4.0, a dynamic ventilation model is implemented to simulate the fate and transport of source material particles and radionuclides after their releases. This dynamic ventilation model considers (1) air exchange between rooms in the building and between the rooms and the outdoor environment, (2) deposition from air to floor, (3) resuspension from the floor to the air, and (4) periodical vacuuming that reduces the floor deposition. The fate and transport modeling provides estimates of radionuclide concentrations in the source, in the air, and on the floor at different times, which are then integrated over the exposure duration for the calculation of radiation doses and cancer risks. A single run of the RESRAD-BUILD code can model a building with up to 9 rooms, 10 sources, and 10 receptors. The potential radiation dose and cancer risk incurred by each receptor are calculated for seven exposure pathways: (1) external radiation directly from the sources (accounting for shielding), (2) external radiation from radioactive particles deposited on the floors, (3) external radiation from airborne radionuclides, (4) inhalation of airborne radionuclides, (5) inhalation of radon and radon progenies, (6) inadvertent ingestion of radioactive particles directly from the source, and (7) ingestion of radioactive particles deposited on the floors. Various exposure scenarios can be modeled with RESRAD-BUILD, including but are not limited to, office worker, renovation worker, decontamination worker, building visitor, and resident. Both deterministic and probabilistic analyses can be performed to obtain results in both text reports and graphic displays.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2009

Tracking Debris Shed by a Space-Shuttle Launch Vehicle

The DEBRIS software predicts the trajectories of debris particles shed by a space-shuttle launch vehicle during ascent, to aid in assessing potential harm to the space-shuttle orbiter and crew. The user specifies the location of release and other initial conditions for a debris particle. DEBRIS tracks the particle within an overset grid system by means of a computational fluid dynamics (CFD) simulation of the local flow field and a ballistic simulation that takes account of the mass of the particle and its aerodynamic properties in the flow field. The computed particle trajectory is stored in a file to be post-processed by other software for viewing and analyzing the trajectory. DEBRIS supplants a prior debris tracking code that took .15 minutes to calculate a single particle trajectory: DEBRIS can calculate 1,000 trajectories in .20 seconds on a desktop computer. Other improvements over the prior code include adaptive time-stepping to ensure accuracy, forcing at least one step per grid cell to ensure resolution of all CFD-resolved flow features, ability to simulate rebound of debris from surfaces, extensive error checking, a builtin suite of test cases, and dynamic allocation of memory.

Stuart, Phillip C.↗
DOE OSTI2026

fp-tools

The output of a molecular dynamics simulation is a data file containing properties of the motion of the simulated particles as a function of time (e.g., positions, velocities). From this output, scientists can extract various properties which give insight into the physics of the system; for example, the radial distribution function can be computed from the particle positions, which gives insight into how close the system is to melting or freezing. Many publicly available codes to perform molecular dynamics simulations exist and have been well adopted by the scientific community (e.g., LAMMPS, VASP). However, it remains standard practice for scientists to write their own post-processing scripts to extract various properties of interest from the molecular dynamics simulation data. Since in many cases scientists are interested in the same set of “textbook” properties, there is a large duplication of effort in writing these post-processing scripts. Our proposed code, FP-Tools, is a C++ toolkit designed to help scientists extract and analyze quantities of interest from the output of a molecular dynamics simulation, eliminating the need for them to write these codes themselves and thus reducing this duplication of effort. The quantities which are computed by our code are well documented in the literature (either in publications or textbooks), and the algorithms we implement to compute these properties are also well known in the field. We are not introducing new science or methods here; rather, our primary goal is to provide a useful tool to the community in the form of a well-documented, easy to use package.

Hartman, Leah↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Arctic observations and numerical simulations of surface wind effects on Multi-Angle Snowflake Camera measurements

Abstract. Ground-based measurements of frozen precipitation are heavily influenced by interactions of surface winds with gauge-shield geometry. The Multi-Angle Snowflake Camera (MASC), which photographs hydrometeors in free-fall from three different angles while simultaneously measuring their fall speed, has been used in the field at multiple midlatitude and polar locations both with and without wind shielding. Here, we present an analysis of Arctic field observations – with and without a Belfort double Alter shield – and compare the results to computational fluid dynamics (CFD) simulations of the airflow and corresponding particle trajectories around the unshielded MASC. MASC-measured fall speeds compare well with Ka-band Atmospheric Radiation Measurement (ARM) Zenith Radar (KAZR) mean Doppler velocities only when winds are light (≤5ms-1) and the MASC is shielded. MASC-measured fall speeds that do not match KAZR-measured velocities tend to fall below a threshold value that increases approximately linearly with wind speed but is generally <0.5ms-1. For those events with wind speeds ≤1.5ms-1, hydrometeors fall with an orientation angle mode of 12∘ from the horizontal plane, and large, low-density aggregates are as much as 5 times more likely to be observed. Simulations in the absence of a wind shield show a separation of flow at the upstream side of the instrument, with an upward velocity component just above the aperture, which decreases the mean particle fall speed by 55 % (74 %) for a wind speed of 5 m s−1 (10 m s−1). We conclude that accurate MASC observations of the microphysical, orientation, and fall speed characteristics of snow particles require shielding by a double wind fence and restriction of analysis to events where winds are light (≤5ms-1). Hydrometeors do not generally fall in still air, so adjustments to these properties' distributions within natural turbulence remain to be determined.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Cosmic bullets as particle accelerators and radio sources

We have simulated in two dimensions the dynamical evolution of dense gas clouds(`cosmic bullets') moving supersonically through a uniform low-density medium. The diffusive shock acceleration of relativistic protons (cosmic rays) and their dynamical feedback on the background flow are included by the two-fluid model for this process. The acceleration of relativistic electrons is approximated by a test-particle model, and a passive magnetic field is followed by a simple advection scheme. Strong bow shocks, with Mach numbers similar to that of a bullet's motion, are the most important particle accelerators in the flow, while tail shocks and shocks inside the bullets do not play generally significant roles in this regard. For our simulation parameters, approximately greater than 10% of the initial bullet kinetic energy is converted to a combination of internal energy of gas and cosmic-ray protons by the time the bullets begin to be disrupted. Characteristically, the cosmic rays gain several percent of the available kinetic energy. Bullet destruction on timescales only a little larger than the ram pressure bullet crushing time begins in response to Kelvin-Helmholtz and especially to Rayleigh-Taylor instabilities along the forward bullet surface. For dense bullets this happens before the bullet is stopped by ram pressure. According to our simple model for synchrotron emission from relativistic electrons accelerated and transported within the flows, that emission increases rapidly as the bullet begins to fragment, when it is strongly dominated by field enhancement in sheared flows. Synchrotron emission from the acceleration region within the bow shock is, by contrast, much weaker.

Jones, T. W.↗
DOE OSTI2022

BDEM (Discrete-element-simulator for high-solids granular flows) [SWR-22-72]

BDEM is a discrete element method based simulation tool developed specifically for modeling high-solids granular flows that include polydispersity, heat-transfer, moving boundaries and chemistry. Our solver provides facilities for simulating spherical/non-spherical particles with modified contact and friction models in complex dynamic geometries defined using level-sets or triangulated files. The solver is developed on top of NREL's open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Simulations at the scale of several millions to billion particles have been performed using this software on large scale computing resources. This software can be applied to non-reacting solids dominant flows in silos, hoppers and screw conveyors as well as in high temperature reacting systems such as screw kilns and auger reactors.

Sitaraman, Hariswaran↗
NASA NTRS1987

Macroscale particle simulation of kinetic Alfven waves

Two types of simulations of the kinetic Alfven wave are presented using a macroscale particle simulation code (Tanaka and Sato, 1986) which enables individual particle dynamics to be followed in the MHD scales. In this code, low frequency electromagnetic fields are solved by eliminating high frequency oscillations such as the light modes, and the scalar potential electric field is solved by eliminating Lagrangian oscillations. The dependences of the frequency and the Landau damping on the perpendicular wavenumber were studied, and good agreement was found between simulation and theoretical predictions. Some fundamental nonlinear interactions of the kinetic Alfven wave with the particles (parallel acceleration of the electrons) were also noted.

Tanaka, Motohiko↗
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 OSTI2020

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. Here, we report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition suggesting opportunities for producing these structures in a variety of new systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling the Nucleation and Growth of Lead Sulfate Particles on Lead Electrodes

Lead-acid batteries (LABs) play a pivotal role in the energy storage sector with applications spanning from starting-lighting-ignition batteries to grid energy storage. Passivation of lead negative electrodes by PbSO 4 particles is a fundamental mechanism limiting the performance of LAB. In this regard, an electrochemical model is developed that simulates the nucleation and growth (N&G) dynamics of PbSO 4 particles on a flat lead electrode, responsible for its passivation. The model considers the electrochemical reactions between lead electrode and sulfuric acid, N&G of PbSO 4 particles, passivation of the lead surface, and the ternary transport of PbSO 4 (aq), bisulfate, and protons in H 2 SO 4 electrolyte. The model is validated with a dataset of cyclic voltammetry (CV) responses collected at several scan rates and H 2 SO 4 concentrations. The model shows remarkable qualitative and quantitative agreement with the experimental data including CV peak features, discharge capacity, and particle size. The model was employed to explore key N&G quantities, such as supersaturation, nucleation rate, particle count, growth rate, particle size, and surface coverage, and to examine how their interactions influence electrode utilization. Parametric studies were also conducted to evaluate how scan rates and acid concentrations influence the previously mentioned N&G quantities and, subsequently, the utilization of the electrode.

25 ENERGY STORAGE↗
NASA NTRS2011

NASA Tech Briefs, September 2011

Topics covered include: Fused Reality for Enhanced Flight Test Capabilities; Thermography to Inspect Insulation of Large Cryogenic Tanks; Crush Test Abuse Stand; Test Generator for MATLAB Simulations; Dynamic Monitoring of Cleanroom Fallout Using an Air Particle Counter; Enhancement to Non-Contacting Stress Measurement of Blade Vibration Frequency; Positively Verifying Mating of Previously Unverifiable Flight Connectors; Radiation-Tolerant Intelligent Memory Stack - RTIMS; Ultra-Low-Dropout Linear Regulator; Excitation of a Parallel Plate Waveguide by an Array of Rectangular Waveguides; FPGA for Power Control of MSL Avionics; UAVSAR Active Electronically Scanned Array; Lockout/Tagout (LOTO) Simulator; Silicon Carbide Mounts for Fabry-Perot Interferometers; Measuring the In-Process Figure, Final Prescription, and System Alignment of Large; Optics and Segmented Mirrors Using Lidar Metrology; Fiber-Reinforced Reactive Nano-Epoxy Composites; Polymerization Initiated at the Sidewalls of Carbon Nanotubes; Metal-Matrix/Hollow-Ceramic-Sphere Composites; Piezoelectrically Enhanced Photocathodes; Iridium-Doped Ruthenium Oxide Catalyst for Oxygen Evolution; Improved Mo-Re VPS Alloys for High-Temperature Uses; Data Service Provider Cost Estimation Tool; Hybrid Power Management-Based Vehicle Architecture; Force Limit System; Levitated Duct Fan (LDF) Aircraft Auxiliary Generator; Compact, Two-Sided Structural Cold Plate Configuration; AN Fitting Reconditioning Tool; Active Response Gravity Offload System; Method and Apparatus for Forming Nanodroplets; Rapid Detection of the Varicella Zoster Virus in Saliva; Improved Devices for Collecting Sweat for Chemical Analysis; Phase-Controlled Magnetic Mirror for Wavefront Correction; and Frame-Transfer Gating Raman Spectroscopy for Time-Resolved Multiscalar Combustion Diagnostics.

Source record↗
NASA NTRS1984

Particle acceleration by turbulent magnetohydro-dynamic reconnection

Test particles in a two dimensional, turbulent MHD simulation are found to undergo significant acceleration. The magnetic field configuration is a periodic sheet pinch which undergoes reconnection. The test particles are trapped in the reconnection region for times of order an Alfven transit time in the large electric fields that characterize the turbulent reconnection process at the relatively large magnetic Reynolds number used in the simulation. The maximum speed attained by these particles is consistent with an analytic estimate which depends on the reconnection electric field, the Alfven speed, and the ratio of Larmor period to the Alfven transit time.

Matthaeus, W. H.↗
NASA NTRS1990

A phase-space fluid simulation of a two-component narrow planetary ring - Particle size segregation, edge formation, and spreading rates

The Krook kinetic equation for identical planetary ring particles is presently generalized for the case of two-component systems, and the equations are numerically solved on the basis of Brophy and Esposito's (1989) phase-space CFD method. Attention is given to the simulation results obtained for a two-component narrow ring, in which the large particles are eight times as massive as the small particles. This ring's unconstrained edge dynamics are resolved by the simulation, and are found to exhibit a sharpening that would not have been expected in single-component rings.

Brophy, Thomas G.↗
DOE OSTI2025

The Artificial Scientist: in-Transit Machine Learning of Plasma Simulations

Large-scale simulations or scientific experiments produce petabytes of data per run. This poses massive challenges for I/O and storage when scientific analysis workflows are run manually offline. Unsupervised deep learning-based techniques to extract patterns and non-linear relations from these large amounts of data provide a way to build scientific understanding from raw data, reducing the need for manual pre-selection of analysis steps, but require exascale compute and memory to process the full dataset available. In this paper, we demonstrate a heterogeneous streaming workflow in which plasma simulation data is streamed directly to a Machine Learning (ML) application training a model on the simulation data in-transit, completely circumventing the capacity-constrained filesystem bottleneck. This workflow employs openPMD to provide a high level interface to describe scientific data and also uses ADIOS2, to transfer volumes of data that exceed the capabilities of the filesystem. We employ experience replay to avoid catastrophic forgetting in learning from this non-steady state process in a continual manner and adapt it to improve model convergence while learning in-transit. As a proof-of-concept, we approach the ill-posed inverse problem of predicting particle dynamics from radiation in a particle-incell (PIConGPU) simulation of the Kelvin-Helmholtz instability (KHI). We detail hardware-software co-design challenges as we scale PIConGPU to full Frontier, the Top-1 system as of June 2024 Top500 list.

Kelling, Jeffrey [Helmholtz-Zentrum Dresden Rossen↗
DOE OSTI2020

Oscillation-like diffusion of two-dimensional liquid dusty plasmas on one-dimensional periodic substrates with varied widths

The long-time diffusion of two-dimensional dusty plasmas on a one-dimensional periodic substrate with varying widths is investigated using Langevin dynamical simulations. When the substrate is narrow and the dust particles form a single row, the diffusion is the smallest in both directions. In this study, we find that as the substrate width gradually increases to twice its initial value, the long-time diffusion of the two-dimensional dusty plasmas first increases, then decreases, and finally increases again, giving an oscillation-like diffusion with varying substrate widths. When the width increases to a specific value, the dust particles within each potential well arrange themselves in a stable zigzag pattern, greatly reducing the diffusion and leading to the observed oscillation in the diffusion with the increase in the width. In addition, the long-time oscillation-like diffusion is consistent with the number of dust particles that are hopping across the potential wells of the substrate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Dynamical commensuration effect in a two-dimensional Yukawa solid modulated by periodic substrates

Transverse depinning dynamics of a periodic-square-substrate modulated two-dimensional dusty plasma solid driven by a constant force in the longitudinal direction are investigated using Langevin dynamical simulations. When the commensuration ratio (the number ratio of particles to substrate potential wells) is increased, there is a nonmonotonic variation of the critical transverse depinning force, and the local maxima and minima of the critical transverse depinning force precisely correspond to the dynamical commensurate and incommensurate conditions, respectively. Here, the dynamical commensuration effect is also clearly visible in the stable one-dimensional channel particle trajectories and the highly ordered structure, while both the particle trajectories and the structure are more disordered under the incommensurate conditions. The nonmonotonic variation of the critical transverse depinning force is attributed to the stability of the lattice structure at specific commensuration ratios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗