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At least 271 records · Page 15

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DOE OSTI2024

Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles

Nanoparticles, exhibiting functionally relevant structural heterogeneity, are at the forefront of cutting-edge research. Now, high-throughput single-particle imaging (SPI) with X-ray free-electron lasers (XFELs) creates opportunities for recovering the shape distributions of millions of particles that exhibit functionally relevant structural heterogeneity. To realize this potential, three challenges have to be overcome: (1) simultaneous parametrization of structural variability in real and reciprocal spaces; (2) efficiently inferring the latent parameters of each SPI measurement; (3) scaling up comparisons between 10 5 structural models and 10 6 XFEL-SPI measurements. Here, we describe how we overcame these three challenges to resolve the nonequilibrium shape distributions within millions of gold nanoparticles imaged at the European XFEL. These shape distributions allowed us to quantify the degree of asymmetry in these particles, discover a relatively stable “shape envelope” among nanoparticles, discern finite-size effects related to shape-controlling surfactants, and extrapolate nanoparticles’ shapes to their idealized thermodynamic limit. Ultimately, these demonstrations show that XFEL SPI can help transform nanoparticle shape characterization from anecdotally interesting to statistically meaningful.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Launch vehicle effluent measurements during the August 20, 1977, Titan 3 launch at Air Force Eastern Test Range

Airborne effluent measurements within the launch cloud and visible and infrared measurements of cloud physical behavior are discussed. Airborne effluent measurements include concentrations of HCl, Cl2, NO, NOX, and particulates as a function of time during each sampling pass through the exhaust cloud. The particle size distribution was measured for each pass through the cloud. Mass concentration as a function of particle diameter was measured over the size range of 0.05- to 25 micron diameter, and particle number density was measured as a function of diameter over a size range of 0.5 to 7.5 micron. Effluent concentrations in the cloud ranged from about 30 ppm several minutes after launch to about 1 to 2 ppm at 100 minutes. Maximum Cl2 concentrations were about 40 to 55 ppb and by 20 minutes were less than 1.0 ppb. A tabulated listing of the airborne data is given in the appendix. Usable cloud imaging data were limited to the first 16 minutes after launch.

Woods, D. C.↗

NASA NTRS1983

Directional velocity analyzer for measuring electron distribution functions in plasmas

A directional velocity analyzer has been developed for measuring electron distribution functions in plasmas. It contains a collimating aperture which selects particles from a narrow cone in velocity space and a retarding potential analyzer. The distribution function f(v, theta, phi) is obtained from a large number of analyzer traces taken at different angles theta, phi. In addition, the small analyzer can be moved in space and the measurements are time resolved so as to obtain the complete phase space information f(v,r,t). The large data flow of this seven-variable function is processed with a high-speed digital data-acquisition system. The new electron velocity analyzer is applicable over a wide parameter range in electron energies and densities. Various cases of anisotropic distributions such as beams, shells, tails, and drifts have been successfully investigated.

Stenzel, R. L.↗

DOE OSTI2024

Two-particle Bose-Einstein correlations and their Lévy parameters in PbPb collisions at s N N = 5.02 TeV

Two-particle Bose–Einstein momentum correlation functions are studied for charged-hadron pairs in lead-lead collisions at a center-of-mass energy per nucleon pair of s NN = 5.02 TeV . The data sample, containing 4.27 × 10 9 minimum bias events corresponding to an integrated luminosity of 0.607 nb − 1 , was collected by the CMS experiment in 2018. The experimental results are discussed in terms of a Lévy-type source distribution. The parameters of this distribution are extracted as functions of particle pair average transverse mass and collision centrality. These parameters include the Lévy index or shape parameter α , the Lévy scale parameter R , and the correlation strength parameter λ . The source shape, characterized by α , is found to be neither Cauchy nor Gaussian, implying the need for a full Lévy analysis. Similarly to what was previously found for systems characterized by Gaussian source radii, a hydrodynamical scaling is observed for the Lévy R parameter. The λ parameter is studied in terms of the core-halo model. ©2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1977

Soot and hydrocarbon formation in a turbulent diffusion flame

Formation and emission of soot and polycyclic aromatic hydrocarbons (PCAH) from a turbulent continuous flow combustor have been studied. Measurements included mass concentration of both soot and PCAH, composition of individual PCAH, and size distribution of soot particles, as a function of mixing intensity, fuel equivalence ratio and type of fuel (kerosene or benzene). Both soot and PCAH concentrations reach maxima early in the flame, after which PCAH decays rapidly and soot decays much slower. The maximum PCAH concentration always preceded that of soot in agreement with the concept that certain PCAH may serve as intermediates in soot formation. An approximate calculation based on the assumptions of local equilibrium with respect to soot formation and a Gaussian distribution of air-fuel mixedness gave satisfactory correlations of the data on soot formation at the higher cold gas velocity. At the lower velocity, the amount of soot and PCAH formed was drastically increased and strongly dependent on fuel atomization.

Prado, G. P.↗

NASA NTRS2005

Use of Dual-wavelength Radar for Snow Parameter Estimates

Use of dual-wavelength radar, with properly chosen wavelengths, will significantly lessen the ambiguities in the retrieval of microphysical properties of hydrometeors. In this paper, a dual-wavelength algorithm is described to estimate the characteristic parameters of the snow size distributions. An analysis of the computational results, made at X and Ka bands (T-39 airborne radar) and at S and X bands (CP-2 ground-based radar), indicates that valid estimates of the median volume diameter of snow particles, D(sub 0), should be possible if one of the two wavelengths of the radar operates in the non-Rayleigh scattering region. However, the accuracy may be affected to some extent if the shape factors of the Gamma function used for describing the particle distribution are chosen far from the true values or if cloud water attenuation is significant. To examine the validity and accuracy of the dual-wavelength radar algorithms, the algorithms are applied to the data taken from the Convective and Precipitation-Electrification Experiment (CaPE) in 1991, in which the dual-wavelength airborne radar was coordinated with in situ aircraft particle observations and ground-based radar measurements. Having carefully co-registered the data obtained from the different platforms, the airborne radar-derived size distributions are then compared with the in-situ measurements and ground-based radar. Good agreement is found for these comparisons despite the uncertainties resulting from mismatches of the sample volumes among the different sensors as well as spatial and temporal offsets.

Liao, Liang↗

DOE OSTI2025

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

Modulation of energetic particle fluxes by a mixed mode of transverse and compressional waves

Modulation characteristics of particle fluxes in the presence of a mixed mode of compressional and transverse magnetic waves at hydromagnetic frequencies are investigated through kinetic perturbation of the distribution function. The magnetospheric medium where the particles are modulated contains both the magnetic and pressure gradients. The modulation features are found to be strongly dependent on the energy and pitch angle of the particles. Drifting particles can resonate with waves whose phase velocities are close to their drift velocities. When this occurs, the modulation amplitudes become significantly large and large phase shifts will occur. It is pointed out that resonance is important for particles with mid pitch angles (40-70 deg). The phase shift between the particle modulations and the magnetic field oscillations are strongly controlled by the combined effects of transverse and compressional wave components and/or the occurrence of drift resonance. Numerical calculations are performed using the dispersion relation of drift mirror Alfven waves as an example of waves with both compressional and transverse components.

Lin, C. S.↗

NASA NTRS1985

One-dimensional kinematics of particle stream flow with application to solar wind simulation

A simple kinematic method for determining the particle velocity distribution of a model solar wind for which the spatial distribution of particles is given as a function of particle travel time has been developed by Hakamada and Akasofu (1982). Here their method is formalized mathematically and an inverse procedure for determining the particle distribution from a given velocity distribution is derived. This inverse procedure is then applied to a simulated velocity distribution obtained from an MHD finite difference code.

Olmsted, C.↗

NASA NTRS1987

The influence of strong hydromagnetic turbulence on newborn cometary ions

By means of a test particle model, the time evolution of the velocity distribution function of newborn cometary ions in the presence of strong hydromagnetic turbulence is studied. The test particle model employs a realistic spectrum of hydromagnetic turbulence corresponding to the observations of the International Cometary Explorer spacecraft at Comet Giacobini-Zinner. It is found that pitch-angle scattering processes can rapidly result in the formation of the shell distribution which has been observed near Comets Giacobini-Zinner and Halley. The model also indicates that radial diffusion in velocity space develops on a much longer time scale.

Price, C. P.↗

DOE OSTI2023

Evolution of the age-included nearest pair distribution in disperse multiphase flows

The age of the nearest particle pair is introduced as the difference between the current time and the most recent time when the nearest particle pair was formed. The evolution equation for the age-included nearest pair distribution function is derived. With the assumption of random destruction of the nearest particle pairs, the evolution equation predicts the exponential probability distribution of the ages of the nearest particle pairs. Particle-resolved numerical simulations with moving particles are performed to verify this prediction. The equation is then used to derive the evolution equation for the particle–fluid–particle (PFP) stress, which is known to be related to hyperbolicity of the two-fluid equations. It is found that the relaxation time of the age probability distribution is also the relaxation time for the PFP stress. Guided by the closure terms in the PFP stress evolution equation, we study kinematics of the nearest particle pairs in the particle-resolved simulations for flows caused by sedimentation of the particles with initially isotropic and homogeneous particle distributions. At the steady states, the particle Reynolds numbers are around 20. Anisotropy and inhomogeneity of particle distributions are seen to develop in these flows. The mean distances to the nearest particles and evolution of the distribution of the Voronoi cell volumes are studied. We also found the PFP stress is closely related to the changes in these inter-particle scale quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2016

Coupling of Charged Particles Via Coulombic Interactions: Numerical Simulations and Resultant Kappa-Like Velocity Space Distribution Functions

A parametric study is performed using the electrostatic simulations of Randol and Christian (2014) in which the number density, n, and initial thermal speed, theta, are varied. The range of parameters covers an extremely broad plasma regime, all the way from the very weak coupling of space plasmas to the very strong coupling of solid plasmas. The first result is that simulations at the same Lambda(sub D), where Lambda(sub D) is the plasma coupling parameter, but at different combinations of n and theta, behave exactly the same. As a function of Lambda(sub D), the form of p(v), the velocity distribution function of v, the magnitude of v, the velocity vector, is studied. For intermediate to high D, heating is observed in p(v) that obeys conservation of energy, and a suprathermal tail is formed, with a spectral index that depends on Lambda(sub D). For strong coupling (Lambda(sub D) much > 1), the form of the tail is v5, consistent with the findings of Randol and Christian (2014). For weak coupling (Lambda(sub D much <1), no acceleration or heating occurs, as there is no free energy. The dependence on N, the number of particles in the simulation, is also explored. There is a subtle dependence in the index of the tail, such that v5 appears to be the N approaches infinity limit.

Randol, Brent M.↗

NASA NTRS1993

Wave generation by contaminant ions near a large spacecraft

Measurements from the space shuttle flights have revealed that a large spacecraft in a low earth orbit is accompanied by an extensive gas cloud which is primarily made up of water. The charge exchange between the water molecule and the ionospheric O(+) ions produces a water ion beam traversing downstream of the spacecraft. In this report we present results from a study on the generation of plasma waves by the interaction of the water ion beams with the ionospheric plasma. Since velocity distribution function is key to the understanding of the wave generation process, we have performed a test particle simulation to determine the nature of H2O(+) ions velocity distribution function. The simulations show that at the time scales shorter than the ion cyclotron period tau(sub c), the distribution function can be described by a beam. On the other hand, when the time scales are larger than tau(sub c), a ring distribution forms. A brief description of the linear instabilities driven by an ion beam streaming across a magnetic field in a plasma is presented. We have identified two types of instabilities occurring in low and high frequency bands; the low-frequency instability occurs over the frequency band from zero to about the lower hybrid frequency for a sufficiently low beam density. As the beam density increases, the linear instability occurs at decreasing frequencies below the lower-hybrid frequency. The high frequency instability occurs near the electron cyclotron frequency and its harmonics.

Singh, N.↗

NASA NTRSDate not supplied

Sensitivity Study of Dust-Laden Flows in the DLR GBK Facility using the DUST-US3D Framework

The current work is aimed at performing a detailed numerical sensitivity study of dust-laden flow through the DLR GBK facility using the DUST-US3D frame-work. A three-dimensional volumetric grid of the GBK facility with emphasis on a precise reproduction of the dust particle injection process and the transit of particles through the facility has been developed for this work. The sensitivity study on this grid involves varying particle injection parameters such as the diameter distribution probability function, input velocity magnitude, and input velocity direction and accounting for particle-particle collisions. The resulting impact on particle-related statistics such as the dust mass flow rate is studied, and comparisons made to experimental data.

Dusty Flows↗

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 OSTI2021

Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

We report the kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations account not only for the aggregation of particles but also for their fragmentation in a thermodynamically consistent manner. Numerical simulations are performed, yielding the distribution of particle concentrations as a function of time. In addition to that, analytical expressions are obtained for all the distinct steps and regimes of the condensation kinetics, which facilitates the analysis of the numerical results and allows one to study the sensitivity of the kinetic behavior to the variation of system parameters. The latter is important because the numerical values of many parameters are not reliably known at present. The theory of the kinetics of first-order phase transitions is found adequate to describe the general kinetic trends of carbon condensation, as described by the rate equations. Such physical phenomena and processes as the coagulation, nucleation, growth, and Ostwald ripening are observed, and their dependence on various system parameters is studied and reported. It is believed that the present work will become useful when analyzing the present and future results for the kinetics of carbon condensation, obtained from experiments or atomistic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Ten-moment fluid model for low-temperature magnetized plasmas

In this paper, a one-dimensional 10-moment multi-fluid plasma model is developed and applied to low-temperature magnetized plasmas. The 10-moment model solves for six anisotropic pressure terms, in addition to density and three components of fluid momentum, which allows the model to capture finite kinetic effects. The results are benchmarked against a 5-moment model, which assumes that the gas constituents follow a Maxwellian velocity distribution function (VDF), and a particle-in-cell Monte Carlo collision model that allows for arbitrary non-Maxwellian VDFs. The models are compared in a one-dimensional, low-temperature, partially magnetized plasma test case. The 10-moment results accurately reproduce the anisotropic temperature profile in low-temperature magnetized plasmas, where shear gradients exist due to the E×B drift. We discuss the mechanisms by which the anisotropic pressure can be generated in low-temperature magnetized plasmas. In addition, the importance of a self-consistent heat flux closure to the 10-moment model is studied, showing consistency with other models only when the assumptions of the underlying model are met. The 10-moment model allows for study of electron inertia effects and non-Maxwellian VDFs without the need for kinetic methods that are more computationally expensive.

Kuldinow, Derek Amur (ORCID:0000000319730196)↗

DOE OSTI2024

Fully Kinetic Simulations of Proton-beam-driven Instabilities from Parker Solar Probe Observations

The expanding solar wind plasma ubiquitously exhibits anisotropic nonthermal particle velocity distributions. Typically, proton velocity distribution functions (VDFs) show the presence of a core and a field-aligned beam. Novel observations made by the Parker Solar Probe (PSP) in the innermost heliosphere have revealed new complex features in the proton VDFs, namely anisotropic beams that sometimes experience perpendicular diffusion. In this study, we use a 2.5D fully kinetic simulation to investigate the stability of proton VDFs with anisotropic beams observed by PSP. Our setup consists of a core and an anisotropic beam population that drift with respect to each other. This configuration triggers a proton beam instability from which nearly parallel fast magnetosonic modes develop. Our results demonstrate that before this instability reaches saturation, the waves resonantly interact with the beam protons, causing perpendicular heating at the expense of the parallel temperature.

79 ASTRONOMY AND ASTROPHYSICS↗