Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Particle methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Charged-particle transport in turbulent astrophysical plasmas

The effect of electromagnetic fluctuations, or plasma turbulence, on the motion of the individual particles in a plasma is investigated. Two alternative methods are used to find a general equation governing the time-evolution of a distribution of charged particles subject to both an external force field and the random fields of the fluctuations. It is found that, for the high-temperature, low-density plasmas frequently encountered in the study of astrophysics, the presence of even a small amount of turbulence can have a very important effect on the behavior of the plasma. Two problems in which turbulence plays an important role are treated.

Newman, C. E., Jr.↗
DOE OSTI2020

Starting-point-independent quantum Monte Carlo calculations of iron oxide

Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. In this study, we examine the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Excipient screening by lyophilization provides insights into spray drying formulations for nanoparticle vaccines

Nanoparticles have shown great promise as delivery platforms in the development of tunable and safe vaccines. Nanolipoprotein particles (NLPs), also known as nanodiscs, are discoidal nanoparticles composed of a lipid bilayer stabilized at their periphery by apolipoproteins. Under the right conditions, the NLP self-assembly process is highly customizable in terms of lipids and apolipoprotein constituents, allowing for tunable physical and chemical characteristics. This flexibility allows a wide range of vaccine antigens and adjuvants to be incorporated onto the NLP platform for tailored vaccine design. The stability of NLPs during long term storage is a very important factor in developing a vaccine delivery platform suitable for widespread global use. When stored in a solution for extended periods of time, NLPs dissociate into their corresponding lipids and protein constituents, leading to particle degradation. Proper stabilization of NLPs can often be achieved by lyophilization (i.e. freeze-drying), a method widely used for various applications including pharmaceuticals. This process, however, can be damaging to particles without the presence of lyoprotectants or excipients that help maintain particle stability during lyophilization. Another method used to stabilize vaccines and pharmaceuticals is spray drying, a process that converts liquid formulations into dry powders through controlled heating and airflow. While spray drying is rapid, scalable, and cost-effective, lyophilization is typically a gentler process that better retains biomolecule structure and function. Both processes use excipients for particle stabilization, so lyophilization can be used as a surrogate to test stability of NLPs, to down-select formulations that may withstand the harsher conditions of spray drying. To screen different formulations, NLPs were synthesized and purified to homogeneity by size exclusion chromatography (SEC) and samples were prepared with a wide range of lyoprotectants and/or excipients. To assess the protective effects of excipients on NLPs upon spray drying, both pre- and post-lyophilized samples were analyzed by SEC. To assess the protective effects upon heating (encountered during the spray drying process), NLP samples were incubated at elevated temperatures prior to SEC analysis. The lyoprotectants and excipients evaluated in this study had different efficiencies in protecting NLPs during lyophilization and heating tests. Trehalose, for example, exhibits stabilization on NLPs both upon lyophilization and heating whereas leucine accelerated NLP dissociation. Although some lyoprotectants are effective by themselves, different combinations can decrease the stabilization of NLPs. Shelf-stable vaccines that do not require cold-chain storage are essential for global accessibility and our findings provide fundamental insight into how to advance NLP-based vaccines for these applications.

Serrano, Litzay J [Lawrence Livermore National Lab↗
NASA NTRS2019

Serendipitous Geodesy from Bennu's Short-Lived Moonlets

The Origins, Spectral Interpretation, Resource Identification, and Security-Regolith Explorer (OSIRIS-REx; or OREx) spacecraft arrived at its target, near-Earth asteroid (101955) Bennu, on December 3, 2018. The OSIRIS-REx spacecraft has since collected a wealth of scientific information in order to select a suitable site for sampling. Shortly after insertion into orbit on December 31, 2018, particles were identified in starfield images taken by the navigation camera (NavCam 1). Several groups within the OSlRlS-REx team analyzed the particle data in an effort to better understand this newfound activity of Bennu and to investigate the potential sensitivity of the particles to Bennu's geophysical parameters. A number of particles were identified through automatic and manual methods in multiple images, which could be turned into short sequences of optical tracking observations. Here, we discuss the precision orbit determination (OD) effort focused on these particles at NASA GSFC, which involved members of the Independent Navigation Team (INT) in particular. The particle data are combined with other OSIRIS-REx tracking data (radiometric from OSN and optical landmark data) using the NASA GSFC GEODYN orbit determination and geodetic parameter estimation software. We present the results of our study, particularly those pertaining to the gravity field of Bennu. We describe the force modeling improvements made to GEODYN specifically for this work, e.g., with a raytracing-based modeling of solar radiation pressure. The short-lived, low-flying moonlets enable us to determine a gravity field model up to a relatively high degree and order: at least degree 6 without constraints, and up to degree 10 when applying Kaula-like regularization. We can backward- and forward-integrate the trajectory of these particles to the ejection and landing sites on Bennu. We assess the recovered field by its impact on the OSIRIS-REx trajectory reconstruction and prediction quality in the various mission phases (e.g., Orbital A, Detailed Survey, and Orbital B).

Mazarico, Erwan↗
NASA NTRS1975

Perturbation theory for charged-particle transport in one dimension

Perturbation theory, when applied to charged-particle transport, generates a series solution that requires a double quadrature per term. The continuity of higher-order terms leads to numerical evaluation of the series. The high rate of convergence of the series makes the method a practical tool for charged-particle transport problems. The coupling of the neutron component in the case of proton transport in tissue does not greatly alter the rate of convergence. The method holds promise for a practical high-energy proton transport theory.

Wilson, J. W.↗
DOE OSTI2021

High-Resolution Momentum Imaging—From Stern’s Molecular Beam Method to the COLTRIMS Reaction Microscope [Book Chapter]

Multi-particle momentum imaging experiments are now capable of providing detailed information on the properties and the dynamics of quantum systems in Atomic, Molecular and Photon (AMO) physics. Historically, Otto Stern can be considered the pioneer of high-resolution momentum measurements of particles moving in a vacuum and he was the first to obtain sub-atomic unit (a.u.) momentum resolution (Schmidt-Böcking et al. in The precision limits in a single-event quantum measurement of electron momentum and position, these proceedings). A major contribution to modern experimental atomic and molecular physics was his so-called molecular beam method, which Stern developed and employed in his experiments. With this method he discovered several fundamental properties of atoms, molecules and nuclei. As corresponding particle detection techniques were lacking during his time, he was only able to observe the averaged footprints of large particle ensembles. Today it is routinely possible to measure the momenta of single particles, because of the tremendous progress in single particle detection and data acquisition electronics. A “state-of-the-art” COLTRIMS reaction microscope can measure, for example, the momenta of several particles ejected in the same quantum process in coincidence with sub-a.u. momentum resolution. Such setups can be used to visualize the dynamics of quantum reactions and image the entangled motion of electrons inside atoms and molecules. This review will briefly summarize Stern’s work and then present in longer detail the historic steps of the development of the COLTRIMS reaction microscope. Furthermore, some benchmark results are shown which initially paved the way for a broad acceptance of the COLTRIMS approach. Finally, a small selection of milestone work is presented which has been performed during the last two decades.

Jahnke, T.↗
DOE OSTI2023

A subdivision-stabilized B-spline mixed material point method

Subjected to external loadings, polymeric materials, e.g., biological tissues, hydrogels, and elastomers, may undergo extreme, nearly incompressible, (self-)contact deformations. For numerical modeling employing mesh-based techniques such as the finite element method (FEM), these deformations pose significant challenges due to large distortions in the deformed geometry, accuracy issues stemming from volumetric locking effects, and increased computational cost from complex contact searches. As an alternative to mesh-based methods, the material point method (MPM), a continuum-based particle technique, is gaining attention for its ability to handle extreme distortions and capture no-slip contact without added cost. For nearly incompressible material behaviors, while mixed formulations can address locking effects by treating displacements and pressure as independent fields, they can suffer from numerical instabilities close to the incompressibility limit due to the violation of the inf-sup condition, leading to inaccurate nodal pressure solutions. Here we propose an efficient and stable mixed B-spline material point method with highest achievable regularity for quasi-compressible polymeric materials. Using the two-scale relation of B-splines, we introduce a subdivision-stabilization for the two-field mixed MPM and obtain numerically stable, oscillation-free nodal solutions with equal-order interpolations with optimal regularity. Building on the Eulerian-Lagrangian nature of MPM, a previously-converged solution framework is adopted to mitigate issues related to cell-crossing and numerical fracture artifact present in standard MPM. We assess the stability and accuracy of the developed mixed MPM at large deformations for soft materials through the benchmark Cook’s membrane problem. Additionally, we test the robustness of the proposed MPM by modeling several examples, including the compression and indentation of a circular block into a quasi-compressible substrate and the twisting deformation of a rectangular block. The findings demonstrate the MPM’s capabilities for modeling practical soft material applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deconstructing the High Voltage Degradation Mechanisms in Na 2/3 Ni 1/3 Mn 2/3 O 2 with Single Crystals and Advanced Electrolyte

Abstract Sodium layered oxide cathodes can uniquely benefit from the existing lithium‐ion battery industry as sodium‐ion batteries gain traction as a potential low‐cost, drop‐in replacement. However, achieving relevant energy density with a suitable cycle life remains a challenge for sodium layered oxides. At high operating potentials, several competing degradation mechanisms prevent P2‐type Na 2/3 Ni 1/3 Mn 2/3 O 2 (≈550 Wh kg −1 ) from achieving meaningful cycle life—with bulk structural instability and surface reactivity being the primary retractors. Herein, the issue of particle cracking is addressed through detailed synthesis methods of “single‐crystal” materials. By comparison to a polycrystalline baseline, the single‐crystal materials quantify the capacity loss due to isolation of active material caused by intergranular particle cracking. The single crystal materials are then employed in cells with an advanced, “localized saturated electrolyte” (LSE) to demonstrate the magnitude of capacity loss due to electrolyte decomposition at the cathode surface. Mitigation of the surface reactivity through the LSE electrolyte effectively demonstrates the elevated importance of surface reactivity at high voltages despite the onset of egregious particle cracking. This work aims to guide future research into understanding molten‐salt assisted syntheses and advance the debate on surface versus bulk degradation.

Darga, Joe↗
NASA NTRS1996

Multi-Particle Interferometry Based on Double Entangled States

A method for producing a 4-photon entangled state based on the use of two independent pair sources is discussed. Of particular interest is that each of the pair sources produces a two-photon state which is simultaneously entangled in both polarization and space-time variables. Performing certain measurements which exploit this double entanglement provides an opportunity for verifying the recent demonstration of nonlocality by Greenberger, Horne, and Zeilinger.

Pittman, Todd B.↗
NASA NTRS2015

Quasi-One-Dimensional Particle-in-Cell Simulation of Magnetic Nozzles

A method for the quasi-one-dimensional simulation of magnetic nozzles is presented and simulations of a magnetic nozzle are performed. The effects of the density variation due to plasma expansion and the magnetic field forces on ion acceleration are investigated. Magnetic field forces acting on the electrons are found to be responsible for the formation of potential structures which accelerate ions. The effects of the plasma density variation alone are found to only weakly affect ion acceleration. Strongly diverging magnetic fields drive more rapid potential drops.

Ebersohn, Frans H.↗
DOE OSTI2026

Closure models for the feedback of energetic particles on plasma turbulence

Energetic particles interact with the plasma surrounding them, resonating with certain types of plasma waves to stabilize them while destabilizing others, and changing the character of the background turbulence in ways that have not been fully quantified or understood. Interaction with the turbulent background plasma is key to the acceleration of many types of energetic particles including high-energy cosmic rays, solar energetic particles, and pick-up ions. The acceleration of particles is a process that would ideally be described by a kinetic model, a type of model that follows a probability distribution function (PDF) for all particles in 7-dimensional (x, y, z, v x , v y , v z , t) space. Because of the high dimensionality of a kinetic model, simulations that solve kinetic equations use the largest computational resources currently available, and are yet unable to simulate a realistic number of particles, reach the large scales necessary for astrophysical problems, and use high-precision numerical methods. Two available alternatives to kinetic plasma models have been explored for this problem, with limited success. One is a multi-fluid model produced by a cumulant discarding closure, which evolves coupled equations for the velocity, magnetic field, and internal energy for both the background plasma and the fluid of energetic particles. However, simulations that solve multi-fluid magnetohydrodynamic (MHD) equations are able to include the interaction with energetic particles only in crude ways, typically as an add-on pressure term. The second alternative is to use a hybrid method to couple a fluid description of the background plasma to a kinetic model or a Fokker–Planck model for the energetic particles. These methods are hampered by the physical modeling of the coupling. In this work, we develop a new model, which follows the PDF for all particles; this can be viewed as a step toward physical realism above a multi-fluid MHD model, while also being more computationally efficient than a kinetic model. The equations we develop model both the background plasma and the energetic particles self-consistently. Over the last decade, similar PDF methods have been developed to a high level of sophistication to model reactive flows and turbulent combustion for engineering applications. For treatment of the feedback of the energetic particles on a background plasma, a PDF closure approach should evaluate the mean characteristics, including the density, with better statistical quality than will particle-sampling procedures.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Second-order Compton-Getting effect on arbitrary intensity distribution

Theoretical studies of energetic particles in space are often referred to a special frame of reference. To compare theory with experiment, one has to transform the particle distribution from the special frame to the observer's frame, or vice versa. Various methods have been derived to obtain the directional distribution in the comoving frame from the directional fluxes measured on a spacecraft. These methods have become progressively complicated as increasingly detailed directional particle data become available. A set of 2nd order correct formulae for the transformation of an arbitrary differential intensity distribution, expressed as a series of spherical harmonics, between any two frames in constant relative motion is presented. These formulae greatly simplify the complicated procedures currently in use for the determination of the differential intensity distribution in a comoving frame.

Ng, C. K.↗
NASA NTRS2020

3D Propagation of Relativistic Solar Protons through Interplanetary Space

Context. Solar Energetic Particles (SEPs) with energy in the GeV range can propagate to Earth from their acceleration region near the Sun and produce Ground Level Enhancements (GLEs). The traditional approach to interpreting and modelling GLE observations assumes particle propagation only parallel to the magnetic field lines of interplanetary space, i.e. it is spatially 1D. Recent measurements by PAMELA have characterised SEP properties at 1 AU for the ~100 MeV-1 GeV range at high spectral resolution. Aims. We model the transport of GLE-energy solar protons using a 3D approach, to assess the effect of the Heliospheric Current Sheet (HCS) and drifts associated to the gradient and curvature of the Parker spiral. We derive 1 AU observables and compare the simulation results with data from PAMELA. Methods. We use a 3D test particle model including a HCS. Monoenergetic populations are studied first to obtain a qualitative picture of propagation patterns and numbers of crossings of the 1 AU sphere. Simulations for power law injection are used to derive intensity profiles and fluence spectra at 1 AU. A simulation for a specific event, GLE 71, is used to compare with PAMELA data. Results. Spatial patterns of 1 AU crossings and the average number of crossings are strongly influenced by 3D effects, with significant differences between periods of A+ and A- polarities. The decay time constant of 1 AU intensity profiles varies depending on the position of the observer and is not a simple function of the mean free path as in 1D models. Energy dependent leakage from the injection flux tube is particularly important for GLE energy particles, resulting in a rollover in the spectrum.

Solar energetic particles↗
DOE OSTI2022

Generative Ensemble Regression: Learning Particle Dynamics from Observations of Ensembles with Physics-informed Deep Generative Models

Here, we propose a new method for inferring the governing stochastic ordinary differential equations (SODEs) by observing particle ensembles at discrete and sparse time instants, i.e., multiple “snapshots.” Particle coordinates at a single time instant, possibly noisy or truncated, are recorded in each snapshot but are unpaired across the snapshots. By training a physics-informed generative model that generates “fake” sample paths, we aim to fit the observed particle ensemble distributions with a curve in the probability measure space, which is induced from the inferred particle dynamics. We employ different metrics to quantify the differences between distributions, e.g., the sliced Wasserstein distances and the adversarial losses in generative adversarial networks. We refer to this method as generative “ensemble-regression” (GER), in analogy to the classic “point-regression,” where we infer the dynamics by performing regression in the Euclidean space. We illustrate the GER by learning the drift and diffusion terms of particle ensembles governed by SODEs with Brownian motions and Lévy processes up to 100 dimensions. We also discuss how to treat cases with noisy or truncated observations. Apart from systems consisting of independent particles, we also tackle nonlocal interacting particle systems with unknown interaction potential parameters by constructing a physics-informed loss function. Finally, we investigate scenarios of paired observations and discuss how to reduce the dimensionality in such cases by proving a convergence theorem that provides theoretical support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Numerical investigation of alpha particle confinement under the perturbation of neoclassical tearing modes and toroidal field ripple in CFETR

The confinement of alpha particles in burning plasma is a key issue in fusion reactor design, including particle interaction with instabilities. Here, we include two topics: the effect of neoclassical tearing modes (NTMs) and toroidal field ripple on alpha particle loss, and the assessment of particle redistribution under an NTM with a reduced model. We consider Chinese fusion engineering test reactor parameters, the alpha particle distribution given by TRANSP/NUBEAM and the NTM perturbation function given by the initial value code TM1. We show that the synergistic effect of the NTM and ripple is negligible; the particle loss fraction does not change with increasing NTM amplitude. Only passing particles are affected by the mode particle resonance, producing profile flattening but no increased loss because only trapped particles are influenced by ripple. To study alpha particle profile flattening, the work adopts an innovative method of phase vector rotation to determine regions of good and broken Kolmogorov–Arnold–Moser surfaces and equilibrates the particle density according to local stochasticity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Nucleon-pair truncation of the shell model for medium-heavy nuclei

Background: Establishing computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell model (SM), but the exponential growth of the basis means one needs an efficient truncation scheme, ideally one that includes both deformation and pairing correlations. Purpose: Here, we propose an efficient truncation scheme of the SM: starting from a pair condensate variationally defined by Hartree-Fock single-particle states and the particle-number conserved Bardeen-Cooper-Schrieffer (NBCS) approximation, we carry out projection of states with good angular momentum. Methods: After generating Hartree-Fock single-particle states with Kramers degeneracy in a SM space, we optimize the pair amplitudes in the NBCS by minimizing the energy, and then use linear algebra projection (LAP) of states with good angular momentum. Both NBCS and LAP are computationally fast. Results: Our calculations yield good agreement with full configuration-interaction SM calculations for low-lying states of transitional and rotational nuclei with axially symmetric and triaxial deformation in medium- and heavy-mass regions: 44,46,48 Ti, 48,50 Cr, 52 Fe, 60,62,64 Zn, 66,68 Ge, 68 Se, and 108,110 Xe. We predict low-lying states of 112–114 Ba and 116–120 Ce, nuclei difficult to reach by large-scale SM calculations. Conclusions: Both pair correlation and the configuration mixing between different intrinsic states play a key role in reproducing collectivity and shape coexistence, demonstrating the utility of this truncation scheme of the SM to study transitional and deformed nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗