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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Patchy particle model of hydrated amorphous silica

Glasses corroded in static aqueous conditions typically reach a slow, residual rate of dissolution as a result of the complex interplay between multiple processes. While intrinsically suited to address this problem, Monte Carlo (MC) models developed to date have relied on lattices to describe the amorphous structure of glass and are thus unable to reproduce the residual rate of glass corrosion. A recently developed MC approach based on amorphous structures derived from molecular dynamics simulations offers a solution [Kerisit and Du J. Non-Cryst. Solids 522 (2019) 119601], but it requires a simple model that can rapidly relax the glass-water interface upon each dissolution/condensation event to retain the ability of MC simulations to reach large spatial and temporal scales. To this end, a patchy particle model of hydrated amorphous silica was developed and evaluated against atomistic simulations in this work. Models of water and amorphous silica were first developed separately, and cross terms were then defined to enable simulations of hydrated amorphous silica structures with varying water content. While the nature of its interaction potential prevents the patchy particle model from reproducing simultaneously the structure and dynamics of the systems of interest with a single set of parameters, it described well the connectivity of hydrated amorphous silica structures and the local coordination geometry of individual species. Therefore, this model opens the door to MC simulations of the residual rate of glass corrosion and offers an alternative to atomistic models to investigate the evolution of silica gels over large spatial and temporal scales.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Effects of particle shape and surface roughness on van der Waals interactions and coupling to dynamics in nanocrystals

The van der Waals interaction between colloids and nanoparticles is one of the key components to understanding particle aggregation, attachment, and assembly. While the ubiquity of anisotropic particle shapes and surface roughness is well-recognized in nanocrystalline materials, the effect of both on van der Waals forces and torques has not been adequately investigated. Here, in this study, we develop a numerical scheme and determine the van der Waals forces and torques between cubic particles with multiple configurations and relative orientations. Our results show that the van der Waals torque due to anisotropic particle shapes is appreciable at nearly all configurations and mutual angles, outcompeting Brownian motion for various materials systems and conditions. The effect of surface roughness increases this shape effect, resulting in stronger van der Waals interactions ascribed to protrusions in the rough surfaces. Moreover, a scaling analysis indicates that the surface roughness alters the separation dependence of the van der Waals force and, more importantly, significantly influences the dynamics of two approaching particles. Our results clearly demonstrate that surface roughness and anisotropic shape play a crucial role in the energetics and kinetics of various particle-scale and emergent phenomena, such as crystal growth by oriented attachment, nanomaterials synthesis and assembly, mud flow rheology, as well as the deposition of natural nanocrystals within the subsurface.

Arbitrary configurations↗
DOE OSTI2021

Structure of Diisobutylene Maleic Acid Copolymer (DIBMA) and Its Lipid Particle as a “Stealth” Membrane-Mimetic for Membrane Protein Research

The study of membrane proteins remains challenging, especially in a native membrane environment. Recently, major progress has been made using maleic acid copolymers, such as styrene maleic acid, to purify membrane proteins and study them directly with native lipids associated with the membrane. Additional maleic acid copolymers, such as diisobutylene maleic acid (DIBMA) membrane-mimetic systems, are being developed and found to have improved spectroscopic properties and pH stability. We studied DIBMA and its lipid particles in solution to better understand its assembly, without and with the lipids, to provide an insight regarding how to use it in solution for better membrane extraction. Using small-angle neutron and X-ray scattering (SANS/SAXS), we show that DIBMA organizes into structures of different size scales at various concentrations and ionic strengths. The polymer performed reasonably well under most solvent conditions except in very low concentrations and high-salt conditions that could result in limited interaction with lipids. To explore DIBMA lipid particles as a suitable membrane-mimetic system for neutron scattering studies of membrane proteins, we measured and determined the contrast-matching point of DIBMA to be ~12% (v/v) D 2 O — similar to that of most protiated lipid molecules but distinct from that of regular protiated proteins — providing a natural contrast for separating their neutron scattering signals. Using SANS contrast variation, we demonstrated that the scattering from the whole lipid particle can be annihilated. Further, we determined that a well-defined lipid nanodisc structure with DIBMA was contrast-matched. These results demonstrate that the DIBMA lipid particle is an outstanding “stealth” membrane-mimetic for membrane proteins. The results provide a structural framework for understanding the organization and assembly process of the polymer itself and the lipid molecules. Such an understanding is imperative for structural techniques such as cryo-electron microscopy, nuclear magnetic resonance, small-angle scattering, and other biophysical techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

13 TeV pp collisions, Exotics type, PYTHIA8 generator: tev13pp_pythia8_X1000toAB

Production of Wprime(1000 GeV, 10 GeV width) decaying to Zprime(500 GeV, 250 GeV width) and exotic W* (300 GeV, 150 GeV width). Zprime decays to e+e or mu+mu-; W* decays to two jets. W* was created from the SM W by changing the mass and width. The events are designed to study kinematics of events. The files use the A14 ATLAS tune with NNPDF23_lo_as_0130_qed. The luminosity was estimated from the first file and is not accurate for the entire dataset. All parameter settings and cross sections are included in the logfiles inside separate ProMC files.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

13 TeV pp collisions, Exotics type, PYTHIA8 generator: tev13pp_pythia8_X1000toABmet

Production of Wprime(1000 GeV, 10 GeV width) decaying to Zprime(500 GeV, 250 GeV width) and exotic W* (300 GeV, 250 GeV width). Zprime decays to 2 jets; W* decays to e+nu or mu+nu W* was created from the SM W by changing the mass and width. The events are designed to study kinematics of events. The files use the A14 ATLAS tune with NNPDF23_lo_as_0130_qed. The luminosity was estimated from the first file and is not accurate for the entire dataset. All parameter settings and cross sections are included in the logfiles inside separate ProMC files.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Modelling the complex evaporated gas flow and its impact on particle spattering during laser powder bed fusion

The additive manufacturing (AM) of metals is becoming an increasingly important production process with the potential to replace traditional techniques such as casting. Laser Powder Bed Fusion (LPBF) is used in many applications to print metal parts from powder. The metal powder is heated locally with sufficient laser radiation that the liquid melt easily reaches its boiling temperature, which leads to a metallic vapour jet that can entrain both powder bed particles and molten droplets. The small size of laser-matter interaction site makes a detailed experimental analysis of the process challenging. Synchrotron X-ray imaging experiments are one of the few methods which can capture the dynamic melting and solidification processes. Comparing such experiments with computer simulations of the process is an important approach in order to better understand the manufacturing process and to analyse the influence of process parameters on the evaporated gas jet and the subsequent impact on particle ejection, leading to potentially reduced AM component quality. The melting and solidification of the metal powder is simulated using an Eulerian multiphase approach based on a control volume discretization of powder bed and substrate and a volume of liquid separation from melt and gas phase. The gas phase modelled as an ideal gas reaches velocities up to 100 m/s. Lagrangian particle tracking in the simulation demonstrates that the velocity fields calculated by the Eulerian multi-phase approach in combination with a standard drag-force model lead to particle accelerations in good agreement with those measured experimentally. In order to avoid numerical laborious Lagrangian calculations, a direct method to compare an Eulerian multiphase simulation with synchrotron X-ray experiments was introduced and validated. This approach is used to analyse the influence of process parameters including laser power and laser speed on the maximal acceleration of particles from the melt pool area. While the particle acceleration increases linearly with line energy in the conduction mode, a linear decrease of the acceleration with increasing line energy can be found in the transition mode before the accel-eration increases again with line energy in the keyhole mode.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Design and performance analysis of a Swirl Pintle injector for a 1 MW th pressurized oxy-coal combustor

Pressurized Oxy-coal combustion has the potential to achieve high thermal efficiency by recovering the latent heat of steam from flue gases and providing options for up to 95% carbon capture. Here, this study proposes a novel burner technology for pressurized oxy-coal combustion and investigates its operability. Three burner versions are designed and tested; no swirl, swirl numbers 0.9 and 1.2 to identify optimum design parameters and performance. A commercially available Dantec Dynamics software is used to conduct the shadowgraph experiments to observe burner performance. Coal water slurry is used as fuel with three different slurry ratios where the coal percentage by weights were 30, 40 and 50. Droplet size, distribution, spray angle and jet breakup lengths are measured and analyzed to quantify the performance. The study found that increasing the swirl number enhanced atomization. Implementing swirlers allowed the jet to spread through faster primary jet separation, thus improving atomization. In addition, higher slurry ratios improved the generation of smaller particles. However, it was also found that excessive increases in oxidizer momentums negatively impact the atomization process by jet shrinkage. The study concluded that operating a pintle burner at 1.2 swirl conditions with a 40/60 slurry ratio produces optimum performance.

42 ENGINEERING↗
DOE OSTI2023

Atomic-Scale Corrugations in Crystalline Polypeptoid Nanosheets Revealed by Three-Dimensional Cryogenic Electron Microscopy

Amphiphilic molecules that can crystallize often form molecularly thin nanosheets in aqueous solutions. The possibility of atomic-scale corrugations in these structures has not yet been recognized. We have studied the self-assembly of amphiphilic polypeptoids, a family of bio-inspired polymers that can self-assemble into various crystalline nanostructures. Atomic-scale structure of the crystals in these systems has been inferred using both X-ray diffraction and electron microscopy. We use cryogenic electron microscopy to determine the in-plane and out-of-plane structures of a crystalline nanosheet. Data were collected as a function of tilt angle and analyzed using a hybrid single-particle crystallographic approach. The analysis reveals that adjacent rows of peptoid chains, which are separated by 4.5 Å in the plane of the nanosheet, are offset by 6 Å in the direction perpendicular to the plane of the nanosheet. These atomic-scale corrugations lead to a doubling of the unit cell dimension from 4.5 to 9 Å. Our work provides an alternative interpretation for the observed Å X-ray diffraction peak often reported in polypeptoid crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Analysis of 83m Kr prompt scintillation signals in the PIXeY detector

Prompt scintillation signals from 83m Kr calibration sources are a useful metric to calibrate the spatial variation of light collection efficiency and electric field magnitude of a two phase liquid-gas xenon time projection chamber. Because 83m Kr decays in two steps, there are two prompt scintillation pulses for each calibration event, denoted S1a and S1b. We study the ratio of S1b to S1a signal sizes in the Particle Identification in Xenon at Yale (PIXeY) experiment and its dependence on the time separation between the two signals (Δ t), notably its increase at low Δ t. Finally, in PIXeY data, the Δ t dependence of S1b/S1a is observed to exhibit two exponential components: one with a time constant of 0.05 ± 0.02 μ s, which can be attributed to processing effects and pulse overlap and one with a time constant of 10.2 ± 2.2 μs that increases in amplitude with electric drift field, the origin of which is not yet understood.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Numerical discreteness errors in multispecies cosmological N -body simulations

ABSTRACT We present a detailed analysis of numerical discreteness errors in two-species, gravity-only, cosmological simulations using the density power spectrum as a diagnostic probe. In a simple set-up where both species are initialized with the same total matter transfer function, biased growth of power forms on small scales when the solver force resolution is finer than the mean interparticle separation. The artificial bias is more severe when individual density and velocity transfer functions are applied. In particular, significant large-scale offsets in power are measured between simulations with conventional offset grid initial conditions when compared against converged high-resolution results where the force resolution scale is matched to the interparticle separation. These offsets persist even when the cosmology is chosen so that the two particle species have the same mass, indicating that the error is sourced from discreteness in the total matter field as opposed to unequal particle mass. We further investigate two mitigation strategies to address discreteness errors: the frozen potential method and softened interspecies short-range forces. The former evolves particles under the approximately ‘frozen’ total matter potential in linear theory at early times, while the latter filters cross-species gravitational interactions on small scales in low-density regions. By modelling closer to the continuum limit, both mitigation strategies demonstrate considerable reductions in large-scale power spectrum offsets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

optimas v0.1

optimas is a Python library that can coordinate a large number of numerical simulations on high-performance computing resources, with the aim of optimizing a given simulation result. More specifically, this library is currently used for design optimization of laser-plasma particle accelerators. In this context, the performance of particle accelerator designs are often evaluated with large-scale simulation codes, and many separate simulations need to be run - with different design parameters - in order to find the most performant design. optimas facilitates this process by providing a convenient interface to advanced optimizers (e.g. Bayesian optimization), and by coordinating the execution of the different simulations on HPC resources. (This is done by leveraging the library libensemble.) Compared to other open-source optimization libraries (e.g. Ax), optimas is more tailored towards execution on DOE HPC resources (e.g. Perlmutter, Summit, etc.) and is specialized for the type of simulation codes and workflows that are used in the community of laser-plasma acceleration.

Lehe, Remi↗
DOE OSTI2023

Hamiltonian structure of 2D fluid dynamics with broken parity

Isotropic fluids in two spatial dimensions can break parity symmetry and sustain transverse stresses which do not lead to dissipation. Corresponding transport coefficients include odd viscosity, odd torque, and odd pressure. We consider an isotropic Galilean invariant fluid dynamics in the adiabatic regime with momentum and particle density conservation. We find conditions on transport coefficients that correspond to dissipationless and separately to Hamiltonian fluid dynamics. The restriction on the transport coefficients will help identify what kind of hydrodynamics can be obtained by coarse-graining a microscopic Hamiltonian system. Interestingly, not all parity-breaking transport coefficients lead to energy conservation and, generally, the fluid dynamics is energy conserving but not Hamiltonian. We show how this dynamics can be realized by imposing a nonholonomic constraint on the Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Neutrino Beam Monitoring

Accelerator facilities produce neutrino beams from meson decays in a decay volume. Experiments measure event rates that depend on flux, cross sections, and detector response, so the flux is predicted using hadron production and beamline modeling and constrained by beam instrumentation, since near detectors alone cannot separate flux from cross section. Proton, hadron, and muon monitors can track the parent particle distributions and beam conditions, providing the inputs needed for flux predictions in long-baseline experiments such as NOvA, T2K, and DUNE. This talk reviews how beam monitors are used in practice to understand neutrino flux. Proton beam monitors tell where the beam hits the target and how stable it is. Farther downstream, hadron and muon monitors sample particles produced in meson decays. Because those muons come from the same parents as the neutrinos, their profiles reveal focusing, alignment shifts, and other changes in the beam, and they are routinely used to detect problems and guide flux predictions. The muon information can be used more quantitatively; for example, to infer the parent meson phase space, and fast radiation-hard timing detectors can add sensitivity to the momentum dependence of the focusing. These developments show both how tightly beam measurements can constrain the flux and where the current limits still lie. These approaches complement monitored-beam concepts, in which the decay region is instrumented to detect charged leptons from meson decays and to measure the neutrino flux directly.

Ganguly, Sudeshna [Fermilab] (ORCID:00000003163482↗
DOE OSTI2026

Neutrino Beam Monitoring

Accelerator facilities produce neutrino beams from meson decays in a decay volume. Experiments measure event rates that depend on flux, cross sections, and detector response, so the flux is predicted using hadron production and beamline modeling and constrained by beam instrumentation, since near detectors alone cannot separate flux from cross section. Proton, hadron, and muon monitors can track the parent particle distributions and beam conditions, providing the inputs needed for flux predictions in long-baseline experiments such as NOvA, T2K, and DUNE. This talk reviews how beam monitors are used in practice to understand neutrino flux. Proton beam monitors tell where the beam hits the target and how stable it is. Farther downstream, hadron and muon monitors sample particles produced in meson decays. Because those muons come from the same parents as the neutrinos, their profiles reveal focusing, alignment shifts, and other changes in the beam, and they are routinely used to detect problems and guide flux predictions. The muon information can be used more quantitatively; for example, to infer the parent meson phase space, and fast radiation-hard timing detectors can add sensitivity to the momentum dependence of the focusing. These developments show both how tightly beam measurements can constrain the flux and where the current limits still lie. These approaches complement monitored-beam concepts, in which the decay region is instrumented to detect charged leptons from meson decays and to measure the neutrino flux directly.

Ganguly, Sudeshna [Fermilab] (ORCID:00000003163482↗
DOE OSTI2022

Localized Excitation of Electromagnetic Ion Cyclotron Waves From Anisotropic Protons Filtered by Magnetic Dips

The excitation of electrostatic and/or electromagnetic waves in the plasma universe is often associated with anisotropic velocity distributions of charged particles. In Earth's inner magnetosphere, this anisotropy can gradually develop as particles injected from the magnetotail drift around the Earth at different speeds depending on their energy and pitch angle. Here, we show that the perpendicular-moving and bouncing ions can be separated more abruptly near the injection front. These pitch-angle filters are localized magnetic dip structures formed by the diamagnetic behavior of the injected particles, which can trap perpendicular-moving ions and allow bouncing ions to overtake. The resulting ion anisotropy facilitates the rapid generation of electromagnetic ion cyclotron (EMIC) waves, which in turn can largely reshape the Van Allen radiation belts. This scenario is examined by case and statistical observations, together with numerical simulations that reproduce most of the observational signatures, to support the causal relationship between magnetic dips, anisotropic ion distributions, and localized excitation of EMIC waves. Finally, our study highlights the important roles of magnetic dips in the inner magnetospheric dynamics, as pitch-angle filters of the injected ions and traveling hotspots of EMIC wave activities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Coming-of-Age Characterization of Soil Viruses: A User’s Guide to Virus Isolation, Detection within Metagenomes, and Viromics

The study of soil viruses, though not new, has languished relative to the study of marine viruses. This is particularly due to challenges associated with separating virions from harboring soils. Generally, three approaches to analyzing soil viruses have been employed: (1) Isolation, to characterize virus genotypes and phenotypes, the primary method used prior to the start of the 21st century. (2) Metagenomics, which has revealed a vast diversity of viruses while also allowing insights into viral community ecology, although with limitations due to DNA from cellular organisms obscuring viral DNA. (3) Viromics (targeted metagenomics of virus-like-particles), which has provided a more focused development of ‘virus-sequence-to-ecology’ pipelines, a result of separation of presumptive virions from cellular organisms prior to DNA extraction. This separation permits greater sequencing emphasis on virus DNA and thereby more targeted molecular and ecological characterization of viruses. Employing viromics to characterize soil systems presents new challenges, however. Ones that only recently are being addressed. Here we provide a guide to implementing these three approaches to studying environmental viruses, highlighting benefits, difficulties, and potential contamination, all toward fostering greater focus on viruses in the study of soil ecology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Ionic liquid-enhanced recycling of lithium-ion battery black mass via heavy liquid centrifugal separation

Direct recycling of lithium-ion batteries (LIBs) is of great significance to supply chain security and environmental protection by restoring spent battery materials to their original purpose without destroying their chemical structure. One of the key processes for direct recycling is to separate valuable anode and cathode active materials from black mass. This study evaluates ionic liquid-enhanced Heavy Liquid Centrifugal Separation (HLCS) as an efficient method for separating LIB black mass into its constituent anode and cathode materials. The optimized HLCS process achieved a separation efficiency of over 95%, yielding a graphite-rich upper layer and an NMC-rich lower layer. Characterization by thermogravimetric analysis (TGA), X-ray diffraction (XRD), and inductively coupled plasma-optical emission spectroscopy (ICP-OES) confirmed the purity and structural integrity of the recovered fractions. The addition of N-methyl-2-pyrrolidone and ionic liquid 1-ethyl-3-methylimidazolium bromide decoupled entangled particles, while subsequent treatment of the anode layer with 1-(2,3-dihydroxypropyl)-3-methylimidazolium chloride further enhanced separation purity. The recycled graphite exhibited comparable battery performance to pristine graphite. These results demonstrate HLCS as a promising LIB recycling strategy, advancing sustainable battery manufacturing.

Adigun, Babafemi [Univ. of Tennessee, Knoxville, T↗