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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Helicity is a topological invariant of massless particles: C = - 2 h

There is an elementary but indispensable relationship between the topology and geometry of massive particles. The geometric spin s is related to the topological dimension of the internal space V by dim⁡ V = 2⁢s + 1. This breaks down for massless particles, which are geometrically characterized by their helicity ℎ, but all have 1D internal spaces. We show that a subtler relation exists between the topology and geometry of massless particles. Wave functions of massless particles are sections of nontrivial line bundles over the light cone whose topology is completely characterized by their first Chern number C. We prove that in general C = -2⁢ℎ. In doing so, we also exhibit a method of generating all massless bundle representations via an Abelian group structure of massless particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Zwanziger’s pairwise little group on the celestial sphere

We generalize Zwanziger’s pairwise little group to include a boost subgroup. We do so by working in the celestial sphere representation of scattering amplitudes. We propose that due to late time soft photon and graviton exchanges, matter particles in the asymptotic states in massless QED and gravity transform under the Poincaré group with an additional pair of pairwise celestial representations for each pair of matter particles. We demonstrate that the massless abelian and gravitational exponentiation theorems are consistent with the proposed pairwise Poincaré transformation properties. For massless QED we demonstrate that our results are consistent with the effects of the Faddeev-Kulish dressing and the abelian exponentiation theorem for celestial amplitudes found in arXiv:2012.04208. We discuss electric and magnetic charges simultaneously as it is especially natural to do so in this formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Assessment of filtered cameras for quantitative 2D analysis of divertor conditions during detachment in JET L-mode plasmas

We report that estimates for 2D distributions of electron temperature, T e , electron density, n e , and atomic deuterium density, n o , in the JET divertor volume have been inferred from deuterium Balmer line intensity ratios obtained from tomographic reconstructions of divertor camera measurements. This enables also investigation of ionization, S ion , and recombination, S rec , rates. The analysis shows a decrease of T e to 0.5–1.0 eV throughout the outer divertor during detachment in low-confinement (L-mode) plasmas. Simultaneously, the high-n e region and the n 0 distribution in the outer divertor are observed to elongate and shift from the outer strike point towards the X-point. The observations are in qualitative agreement and follow the same sequence with modelling predictions of EDGE2D-EIRENE simulations of a density scan. While the method was found to provide good representation of the evolution of volumetric recombination during detachment, in agreement with the simulations, the movement of the ionization front upstream could not be followed due to lack of spatial overlap between the ionization region and the necessary emission distributions. Consequently, the representation of the ionization conditions and the particle balance in the detached outer divertor are compromised.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Neutrino many-body flavor evolution: The full Hamiltonian

We study neutrino flavor evolution in the quantum many-body approach using the full neutrino-neutrino Hamiltonian, including the usually neglected terms that mediate nonforward scattering processes. Working in the occupation number representation with plane waves as single-particle states, we explore the time evolution of simple initial states with up to N = 10 neutrinos. We discuss the time evolution of the Loschmidt echo, one body flavor and kinetic observables, and the one-body entanglement entropy. For the small systems considered, we observe “thermalization” of both flavor and momentum degrees of freedom on comparable time scales, with results converging towards expectation values computed within a microcanonical ensemble. We also observe that the inclusion of nonforward processes generates a faster flavor evolution compared to the one induced by the truncated (forward) Hamiltonian. Published by the American Physical Society 2024

Cirigliano, Vincenzo (ORCID:000000029056754X)↗
DOE OSTI2020

Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation

A diffusion Monte Carlo algorithm is introduced that can determine the correct nodal structure of the wave function of a few-fermion system and its ground-state energy without an uncontrolled bias. This is achieved by confining signed random walkers to the points of a uniform infinite spatial grid, allowing them to meet and annihilate one another to establish the nodal structure without the fixed-node approximation. An imaginary-time propagator is derived rigorously from a discretized Hamiltonian, governing a non-Gaussian, sign-flipping, branching, and mutually annihilating random walk of particles. The accuracy of the resulting stochastic representations of a fermion wave function is limited only by the grid and imaginary-time resolutions and can be improved in a controlled manner. Here, the method is tested for a series of model problems including fermions in a harmonic trap as well as the He atom in its singlet or triplet ground state. For the latter case, the energies approach from above with increasing grid resolution and converge within 0.015 E h of the exact basis-set-limit value for the grid spacing of 0.08 a.u. with a statistical uncertainty of 10 –5 E h without an importance sampling or Jastrow factor.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Simulating energetic particle losses in JET plasmas with a reverse integration biasing scheme

We report that an integrated energetic particle transport model has been constructed in JET plasmas constrained by experimental fast ion loss measurements. The model incorporates a synthetic fast ion loss detector identical to JET’s thin-foil Faraday cup fast ion loss detector array. The loss model combines analyses from the TRANSP and ORBIT-kick codes with enhanced features for producing the synthetic diagnostic. Extensions to the ORBIT code framework allow a full-orbit representation within the vacuum region that can map particles directly to an installed detector geometry. Since synthetic fast ion loss detectors are plagued by weak loss statistics, a novel reverse integration biasing scheme has been implemented to boost computational efficiency. The model is validated against experimental loss measurements induced by long-lived kink modes and is found to be in good agreement. This confirms the development of a fully integrated transport/loss model which can be quantitatively verified against experiment allowing for future validation and predictive studies. The model is particularly useful for more complicated plasma scenarios that involve multiple fast ion species such as JET’s 2021 DT-campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of the method of active site characterization for determining structure-sensitivity in Ag-catalyzed ethylene epoxidation

We report catalysts have been prepared on a low surface area α-Al 2 O 3 support used commercially for previous generation olefin epoxidation catalysts. Prescreening of the low surface area alumina (0.73 m 2 /g) indicated the absence of acid catalyzed isomerization of EO at an evaluation temperature of 210 °C. A 0.1 wt% Ag base material synthesized by incipient wetness impregnation of AgNO 3 was used as a base material for electroless deposition (ED) of additional Ag to increase particle sizes by controlled reduction of Ag + directly onto the preexisting Ag surface to form weight loadings between 0.3 and 5.0 wt% metal. A 12 wt% Ag/α-Al 2 O 3 using Ag 2 C 2 O 4 as the Ag precursor was also prepared to compare performance of the ED samples with a catalyst more typical of industrial formulations. Characterization by SEM, STEM, and hydrogen titration of oxygen precovered Ag characterized before and after catalytic evaluation indicated that microscopy is required to accurately represent distributions of Ag particle sizes, but H 2 titration of O-precovered Ag gives the best representation of active sites since it directly counts the number of Ag surface sites. Larger particles >100 nm are resistant to both Ag sintering and carbon foulant; TOF values were relatively insensitive to particle size with only a 2.2 × difference between the best and worst performing samples. Selectivity, which is not a function of TOF, shows the most significant structure sensitivity effect where particle sizes follow the trend 67 nm ≈ 92 nm (58% EO) < 157 nm (67% EO) < 211–542 nm (73% EO). The lower EO selectivities were also correlated with increased fouling for the smaller Ag sizes, suggesting that more strongly bound EO precursor(s) leads to combustion and CO 2 /H 2 O formation.

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

The O(N) S-matrix monolith

We consider the scattering matrices of massive quantum field theories with no bound states and a global O(N) symmetry in two spacetime dimensions. In particular we explore the space of two-to-two S-matrices of particles of mass m transforming in the vector representation as restricted by the general conditions of unitarity, crossing, analyticity and O(N) symmetry. We found a rich structure in that space by using convex maximization and in particular its convex dual minimization problem. At the boundary of the allowed space special geometric points such as vertices were found to correspond to integrable models. The dual convex minimization problem provides a novel and useful approach to the problem allowing, for example, to prove that generically the S-matrices so obtained saturate unitarity and, insome cases, that they are at vertices of the allowed space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Graviton topology

Over the past three decades, it has been shown that discrete and continuous media can support topologically nontrivial waves. Recently, it was shown that the same is true of the vacuum, in particular, right (R) and left (L) circularly polarized photons are topologically nontrivial. Here, we study the topology of another class of massless particles, namely gravitons. We show that the collection of all gravitons forms a topologically trivial vector bundle over the lightcone, allowing us to construct a globally smooth basis for gravitons. The graviton bundle also has a natural geometric splitting into two topologically nontrivial subbundles, consisting of the R and L gravitons. The R and L gravitons are unitary irreducible bundle representations of the Poincaré group, and are thus elementary particles; their topology is characterized by the Chern numbers ∓4. This nontrivial topology obstructs the splitting of graviton angular momentum into spin and orbital angular momentum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Subject-specific modeling framework for particle deposition using computational fluid dynamics

Quantifying particle deposition and dose in the respiratory tract requires a physiologically realistic representation and reproducible computational workflows. However, existing modeling frameworks, such as the International Commission on Radiological Protection (ICRP) compartmental models and the Multiple Path Particle Dosimetry (MPPD) tool, lack detailed deposition profiles and subject-specific capabilities. The combination of advances in computer vision algorithms applied to the respiratory tract and Computational Fluid and Particle Dynamics (CFPD) allows high-fidelity simulations of particle behavior in anatomically accurate geometries derived from individual CT scans. The segmentation, preprocessing, and file preparation task for a CFPD simulation was often time-consuming, and no prior studies to-date have yet presented a fully automated framework. This work presents a fully automated workflow to obtain individualized particle deposition profiles in the human respiratory tract. The pipeline starts with segmenting upper and lower airway geometries using morphological and deep learning-based methods, generating three-dimensional (3D) models from CT imaging data. Next, a series of algorithms are presented to quality check and prepare the 3D geometry for a CFD or CFPD simulation. The preprocessing step includes correcting geometric artifacts, enforcing a physically consistent mesh, and automatically identifying and capping multiple outlets, which is required for CFD/CFPD simulations. These processed models are then input into open-source (OpenFOAM) or commercial (StarCCM+) CFD solvers, where flow and transient particle transport equations — including turbulence and particle–wall interactions are solved under realistic breathing conditions. Finally, the resulting particle deposition profiles can be integrated with Monte Carlo radiation transport codes and state-of-the-art computational phantoms to assess organ-specific absorbed doses in scenarios of radioactive aerosol inhalation. The presented work streamlines respiratory tract segmentation, preprocessing for CFD/CFPD simulations, and integration with dose assessment workflows, reducing manual intervention and improving access to high-fidelity, subject-specific modeling. The high precision in predicted particle deposition and dose distributions can improve personalized treatment strategies in respiratory medicine and refine dose estimates for radiation protection.

AI↗
DOE OSTI2024

Anti-symmetric and positivity preserving formulation of a spectral method for Vlasov-Poisson equations

We analyze the anti-symmetric properties of a spectral discretization for the one-dimensional Vlasov-Poisson equations. The discretization is based on a spectral expansion in velocity with the symmetrically weighted Hermite basis functions, central finite differencing in space, and an implicit Runge Kutta integrator in time. The proposed discretization preserves the anti-symmetric structure of the advection operator in the Vlasov equation, resulting in a stable numerical method. We apply such discretization to two formulations: the canonical Vlasov-Poisson equations and their continuously transformed square-root representation. The latter preserves the positivity of the particle distribution function. We derive analytically the conservation properties of both formulations, including particle number, momentum, and energy, which are verified numerically on the following benchmark problems: manufactured solution, linear and nonlinear Landau damping, two-stream instability, bump-on-tail instability, and ion-acoustic wave.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion

We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Employing ternary fission of Pu 242 as a probe of very neutron-rich matter

Detailed assessments of the ability of recent theoretical approaches to modeling existing experimental data for ternary fission confirm earlier indications that the dominant mode of cluster formation in ternary fission is clusterization in very neutron rich, very low density, essentially chemically equilibrated, nucleonic matter. An extended study and comparison of these approaches applied to ternary fission yields in the thermal neutron induced reaction 241 Pu(n th ,f) has been undertaken to refine the characterization of the source matter. Here, the resonance gas approximation has been improved taking in-medium effects on the binding energies into account. A temperature of 1.29 MeV, density of 6.7 × 10 -5 nucleons/fm 3 and proton fraction Y p = 0.035 are found to provide a good representation of yields of the ternary emitted light particles and clusters. In particular, results for Z = 1 and 2 isotopes are presented. Isotopes with larger Z are discussed, and the roles of medium and continuum effects, even at very low density are illustrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Variational Neural-Network Ansatz for Continuum Quantum Field Theory

Physicists dating back to Feynman have lamented the difficulties of applying the variational principle to quantum field theories. In nonrelativistic quantum field theories, the challenge is to parametrize and optimize over the infinitely many n-particle wave functions comprising the state’s Fock-space representation. Here we approach this problem by introducing neural-network quantum field states, a deep learning ansatz that enables application of the variational principle to nonrelativistic quantum field theories in the continuum. Our ansatz uses the Deep Sets neural network architecture to simultaneously parametrize all of the n-particle wave functions comprising a quantum field state. We employ our ansatz to approximate ground states of various field theories, including an inhomogeneous system and a system with long-range interactions, thus demonstrating a powerful new tool for probing quantum field theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A 1D Model for Nucleation of Ice From Aerosol Particles: An Application to a Mixed‐Phase Arctic Stratus Cloud Layer

Abstract Mixed‐phase clouds (MPCs) have been identified as significant contributors to uncertainties in climate projections, attributable to model representation of processes controlling the formation and loss of supercooled water droplets and ice particles from the atmosphere. Arctic MPCs are commonly widespread and long‐lived, with sustained ice crystal formation processes that challenge current understanding. This study examines the ice‐nucleating particle (INP) reservoir dynamics governing immersion‐mode heterogeneous freezing in an observed case of Arctic MPCs using a simplified 1D aerosol‐cloud model. The model setup includes prescribed dynamical forcings and thermodynamic profiles, and represents INPs as multicomponent and polydisperse particle size distributions. Diagnostic and prognostic approaches to immersion freezing parameterization are compared, including time‐independent (singular) number‐ and surface area‐based descriptions and a time‐dependent description following classical nucleation theory (CNT). The choice of freezing parameterization defines the size of the INP reservoir. The CNT‐based description yields an orders of magnitude larger INP reservoir than the singular parameterizations, which is the dominant factor for sustained ice crystal formation. The efficiency of the freezing process and cloud cooling are of secondary importance. A diagnostic treatment neglecting INP loss is only accurate when the INP reservoir size is large and INP depletion weak. Since a larger INP reservoir sustains ice crystal formation substantially longer, and ice water path scales with ice crystal concentrations for the conditions considered, resolving the source of differences in INP reservoir dynamics due to model implementation is a high priority for advancing climate model physics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Microphysics of liquid water in sub-10 nm ultrafine aerosol particles

Abstract. Ultrafine aerosol particles with sizes smaller than 50 nm have been shown in recent studies to serve as a large source of cloud condensation nuclei that can promote additional cloud droplet formation under supersaturation conditions. Knowledge of the microphysics of liquid water in these droplets remains limited, particularly in the sub-10 nm particle size range, due to experimental and theoretical challenges associated with the complexity of aerosol components and the small length scales of interest (e.g., difficulty of precisely sampling the liquid–air interface, questionable validity of mean-field theoretical representations). Here, we carried out molecular dynamics (MD) simulations of aerosol particles with diameters between 1 and 10 nm and characterized atomistic-level structure and water dynamics in well-mixed and phase-separated systems with different particle sizes, NaCl salinities, and pimelic acid (PML) organic surface loadings as a function of distance from the time-averaged Gibbs dividing interface or instantaneous water–air interface. We define a sphericity factor (ϕ) that can shed light on the phase-mixing state of nanodroplets, and we reveal an unexpected dependence of mixing state on droplet size. Our results also evidence an ion concentration enhancement in ultrafine aerosols, which should modulate salt nucleation kinetics in sub-10 nm droplets, and provide detailed characterization of the influence of droplet size on surface tension and on water self-diffusivity near the interface. Analysis of water evaporation free energy and water activity demonstrates the validity of the Kelvin equation and Köhler theory at droplet sizes larger than 4 nm under moderate salinities and organic loadings and the need for further extension to account for ion concentration enhancement in sub-10 nm aerosols, droplet-size-dependent phase separation effects, and a sharp decrease in the cohesiveness of liquid water in sub-4 nm droplets. Finally, we show that an idealized fractional surface coating factor (fs) can be used to categorize and reconcile water accommodation coefficients (α*) observed in MD simulations and experimental results in the presence of organic coatings, and we resolve the droplet size dependence of α*.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extending the thermodynamic form factor bootstrap program: multiple particle-hole excitations, crossing symmetry, and reparameterization invariance

In this study, we further the thermodynamic bootstrap program which involves a set of recently developed ideas used to determine thermodynamic form factors of local operators in integrable quantum field theories. These form factors are essential building blocks for dynamic correlation functions at finite temperatures or non-equilibrium stationary states. In this work we extend this program in three ways. Firstly, we demonstrate that the conjectured annihilation pole axiom is valid in the low energy particle-hole excitations. Secondly, we introduce a crossing relation, which establishes a connection between form factors with different excitation content. Typically, the crossing relation is a consequence of Lorentz invariance, but due to the finite energy density of the considered states, Lorentz invariance is broken. Nonetheless a crossing relation involving excitations with both particles and holes can established using the finite volume representation of the thermodynamic form factors. Finally, we demonstrate that the thermodynamic form factors satisfy a reparameterization invariance, an invariance which encompasses crossing. Reparameterization invariance exploits the fact that the details of the representation of the thermodynamic state are unimportant. In the course of developing these results, we demonstrate the internal consistency of the thermodynamic form factor bootstrap program in a number of ways. Finally, we provide explicit computations of form factors of conserved charges and densities with crossed excitations and show our results can be used to infer information about thermodynamic form factors in the Lieb-Liniger model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗