Search NASA⌕ Search

SEARCH · Search NASA

Results for “single particles”

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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Benchmarking the multiconfigurational Hartree method by the exact wavefunction of two harmonically trapped bosons with contact interaction

Highlights: • Comparison of exact and numerical single-particle density matrices. • Benchmark for multiconfigurational Hartree. • Convergence for large number of orbitals. We consider two bosons in a one-dimensional harmonic trap, interacting by a contact potential, and compare the exact solution of this problem to a self-consistent numerical solution by using the multiconfigurational time-dependent Hartree (MCTDH) method. We thereby benchmark the predictions of the MCTDH method with a few-body problem that has an analytical solution for the most commonly experimentally realized interaction potential in ultracold quantum gases. It is found that exact ground state energy and first order correlations are accurately reproduced by MCTDH up to the intermediate dimensionless coupling strengths corresponding to typical background scattering lengths of magnetically trapped ultracold dilute Bose gases. For larger couplings, established for example by (a combination of) Feshbach resonances and optical trapping, the MCTDH approach overestimates the depth of the trap-induced correlation dip of first order correlations in position space, as well as overestimates the fragmentation, defined as the average relative occupation of orbitals other than the energetically lowest one. We anticipate that qualitatively similar features in the correlation function may arise for larger particle numbers, paving the way for a quantitative assessment of the accuracy of MCTDH by experiments with ultracold atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Multiscale modeling of microwave-heated multiphase systems

Modeling of microwave heating of multiphase systems requires resolving the electromagnetic field from the single particle to the entire cavity. We introduce a multiscale methodology for computationally affordable simulations of microwave heating of multiphase systems consisting of one phase dispersed in a continuum phase. The methodology homogenizes the original multiphase system, by taking advantage of the large separation of length scales, to calculate the effective permittivity, effective thermal conductivity, and volumetric power absorbed in each phase. The methodology is rigorously assessed against particle-resolved detailed numerical simulations of model systems. We demonstrate a significant reduction in computational cost while retaining the accuracy of detailed simulations. Lastly, the present methodology enables high throughput exploration of novel multiphase system designs utilizing microwave heating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reducing the complexity of finite-temperature auxiliary-field quantum Monte Carlo

The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. Here we introduce several algorithmic improvements for finite-temperature AFMC calculations of dilute fermionic systems that reduce the computational complexity of most parts of the algorithm. This is principally achieved by reducing the number of single-particle states that contribute at each configuration of the auxiliary fields to a number that is of the order of the number of fermions. Our methods are applicable for both the canonical and grand-canonical ensembles. We demonstrate the reduced computational complexity of the methods for the homogeneous unitary Fermi gas.

67.85.Lm↗
DOE OSTI2023

magnetoARPES: Angle Resolved Photoemission Spectroscopy with magnetic field control

Angle-Resolved Photoemission Spectroscopy (ARPES) is a premier technique for understanding the electronic excitations in conductive, crystalline matter, in which the induced photocurrent is collected and dispersed in energy and angle of emission to reveal the energy- and momentum-dependent single particle spectral function A (k,ω). So far, ARPES in a magnetic field has been precluded due to the need to preserve the electron paths between the sample and detector. Here, in this paper we report progress towards “magnetoARPES”, a variant of ARPES that can be conducted in a magnetic field. It is achieved by applying a microscopic probe beam (≲10 μm) to a thinned sample mounted upon a special sample holder that generates magnetic field confined to a thin layer near the sample surface. In this geometry we could produce ARPES in magnetic fields up to around ±100 mT. The magnetic fields can be varied from purely in-plane to nearly purely out-of-plane, by scanning the probe beam across different parts of the device. We present experimental and simulated data for graphene to explore the aberrations induced by the magnetic field. These results demonstrate the viability of the magnetoARPES technique for exploring symmetry breaking effects in weak magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Black Carbon Deposited in Hariqin Glacier of the Central Tibetan Plateau Record Changes in the Emission from Eurasia

Black carbon (BC), by the combustion of fossil fuels and biomass, has profound effects on climate change and glacier retreat in industrial eras. In the present study, we report refractory BC (rBC) in an ice core spanning 1850–2014, retrieved from the Hariqin Glacier of the Tanggula Mountains in the central Tibetan Plateau, measured using a single particle soot photometer (SP2). The rBC concentration shows a three-fold increase since the 1950s. The mean rBC concentration was 0.71±0.52 ng mL-1 during 1850s–1940s and 2.11±1.60 ng mL-1 during 1950s–2010s. The substantial increase in rBC since the 1950s is consistent with rBC ice core records from the Tibetan Plateau and Eastern Europe. According to the predominant atmospheric circulation patterns over the glacier and timing of changes in regional emissions, the post-1950 amplification of rBC concentration in the central Tibetan Plateau most likely reflects increases in emissions in Eastern Europe, former USSR, the Middle East, and South Asia. Despite the low-level background rBC concentrations in the ice cores from the Tibetan Plateau, the present study highlights a remarkable increase in anthropogenic BC emissions in recent decades and the consequent influence on glaciers in the Tibetan Plateau.

Black carbon, Ice core, Tibetan Plateau, Industria↗
DOE OSTI2023

Observation and Modeling of the Thermal Runaway of High-Capacity Pouch Cells Due to an Internal Short Induced by an Indenter

Owing to the complexity of coupling mechanical and electrical solvers for finite element analysis (FEA) of mechanical abuse of a battery, the simulation should be performed by incorporating a local short circuit model activated based on the status of battery elements. However, the approach should also consider various other conditions of the battery simulated, such as the initial state of charge (SOC), for precise simulations of the internal short. This study proposes an approach developed with a mechanical model and single-particle battery model, along with a reaction kinetics model for thermal abuse using LS-DYNA. Several key parameters were selected, such as the activation criteria, kinetic abuse and element integration points during the internal short circuit induced by the indenter. The impact of these key parameters in the FEA on thermal runaway response for various initial SOCs from 25 to 100 % were analyzed. The FEA results obtained were compared against experimental results with various parameters such as activation criterion of internal short, kinetic abuse based on accelerating rate calorimetry (ARC) data. Finally, the root causes of the discrepancy between the FEA and experimental results are discussed regarding integration point what solver can make difference during calculation.

ENERGY STORAGE↗
DOE OSTI2024

PINN surrogate of Li-ion battery models for parameter inference, Part II: Regularization and application of the pseudo-2D model

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of ~2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. Finally, in the low-data availability scenario, the testing error was estimated to ~2 mV for the SPM surrogate and ~10 mV for the P2D surrogate which could be mitigated with additional data.

25 ENERGY STORAGE↗
DOE OSTI2022

Neutralizing monoclonal antibodies elicited by mosaic RBD nanoparticles bind conserved sarbecovirus epitopes

Increased immune evasion by SARS-CoV-2 variants of concern highlights the need for new therapeutic neutralizing antibodies. Immunization with nanoparticles co-displaying spike receptor-binding domains (RBDs) from eight sarbecoviruses (mosaic-8 RBD-nanoparticles) efficiently elicits cross-reactive polyclonal antibodies against conserved sarbecovirus RBD epitopes. Here, we identified monoclonal antibodies (mAbs) capable of cross-reactive binding and neutralization of animal sarbecoviruses and SARS-CoV-2 variants by screening single mouse B cells secreting IgGs that bind two or more sarbecovirus RBDs. Single-particle cryo-EM structures of antibody-spike complexes, including a Fab-Omicron complex, mapped neutralizing mAbs to conserved class 1/4 RBD epitopes. Structural analyses revealed neutralization mechanisms, potentials for intra-spike trimer cross-linking by IgGs, and induced changes in trimer upon Fab binding. In addition, we identified a mAb-resembling Bebtelovimab, an EUA-approved human class 3 anti-RBD mAb. These results support using mosaic RBD-nanoparticle vaccination to generate and identify therapeutic pan-sarbecovirus and pan-variant mAbs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structure of the antenna complex expressed during far-red light photoacclimation in Synechococcus sp. PCC 7335

Far-red light photoacclimation, or FaRLiP, is a facultative response exhibited by some cyanobacteria that allows them to absorb and utilize lower energy light (700–800 nm) than the wavelengths typically used for oxygenic photosynthesis (400–700 nm). During this process, three essential components of the photosynthetic apparatus are altered: photosystem I, photosystem II, and the phycobilisome. In all three cases, at least some of the chromophores found in these pigment–protein complexes are replaced by chromophores that have red-shifted absorbance relative to the analogous complexes produced in visible light. Recent structural and spectroscopic studies have elucidated important features of the two photosystems when altered to absorb and utilize far-red light, but much less is understood about the modified phycobiliproteins made during FaRLiP. We used single-particle, cryo-EM to determine the molecular structure of a phycobiliprotein core complex comprising allophycocyanin variants that absorb far-red light during FaRLiP in the marine cyanobacterium Synechococcus sp. PCC 7335. The structure reveals the arrangement of the numerous red-shifted allophycocyanin variants and the probable locations of the chromophores that serve as the terminal emitters in this complex. It also suggests how energy is transferred to the photosystem II complexes produced during FaRLiP. The structure additionally allows comparisons with other previously studied allophycocyanins to gain insights into how phycocyanobilin chromophores can be tuned to absorb far-red light. These studies provide new insights into how far-red light is harvested and utilized during FaRLiP, a widespread cyanobacterial photoacclimation mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

In-situ imaging of nucleation and growth of superlattices from nanoscale colloidal nanoparticles

Nanoparticle-based superlattices have attracted extensive research efforts due to their versatile composition and packing-dependent optical, magnetic, electronic, catalytic, mechanical properties. Yet the experimental understanding of the thermodynamics and pathways of the crystallization processes for these systems, which govern their ultimate morphology, size, and packing structure, has for long remained underexplored. Here, this minireview highlights recent integration of liquid-phase transmission electron microscopy, which allows for real-space, real-time direct imaging of the crystallization processes at the single-particle level, with simulation and the conceptual framework established by pioneers such as Dr. A. A. Chernov. Different aspects of superlattice formation were revealed by direct imaging for the first time, such as the existence of prenucleation precursor in nonclassical crystallization, surface energy-dependent growth, and coalescence, allowing for the charting of phase coordinates and thermodynamic quantities at the nanoscale. We discuss the similarities and differences of crystal growth behaviors in atomic and nanoparticle systems, as well as engineering opportunities to fashion, shape, and achieve quality control in superlattice formation from nanoparticles, for next-generation optical and mechanical metamaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A practical phosphorus-based anode material for high-energy lithium-ion batteries

State-of-the-art lithium-ion batteries cannot satisfy the increasing energy demand worldwide because of the low specific capacity of the graphite anode. Silicon and phosphorus both show much higher specific capacity; however, their practical use is significantly hindered by their large volume changes during charge/discharge. Although significant efforts have been made to improve their cycle life, the initial coulombic efficiencies of the reported Si-based and P-based anodes are still unsatisfactory (<90%). In this study, by using a scalable high-energy ball milling approach, we report a practical hierarchical micro/nanostructured P-based anode material for high-energy lithium-ion batteries, which possesses a high initial coulombic efficiency of 91% and high specific capacity of ~2500 mAh g –1 together with long cycle life and fast charging capability. In situ high-energy X-ray diffraction and in situ single-particle charging/discharging were used to understand its superior lithium storage performance. Moreover, proof-of-concept full-cell lithium-ion batteries using such an anode and a LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathode were assembled to show their practical use. The findings presented here can serve as a good guideline for the future design of high-performance anode materials for lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗
DOE OSTI2020

Linear beam stability in periodic focusing systems: Krein signature and band structure

The general question of how a beam becomes unstable has been one of the fundamental research topics among beam and accelerator physicists for several decades. In this study, we revisited the general problem of linear beam stability in periodic focusing systems by applying the concepts of Krein signature and band structure. We numerically calculated the eigenvalues and other associated characteristics of one-period maps, and discussed the stability properties of single-particle motions with skew quadrupoles and envelope perturbations in high-intensity beams on an equal footing. In particular, an application of the Krein theory to envelope instability analysis was newly attempted in this study. Finally, the appearance of instabilities is interpreted as the result of the collision between eigenmodes of opposite Krein signatures and the formation of a band gap.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Geant4 simulations of sampling and homogeneous hadronic calorimeters with dual readout for future colliders

Calorimeters with dual readout measure both scintillation and Cherenkov light produced in their active media. They offer improvements in energy resolution and, therefore, have become increasingly interesting due to the need for precision jet measurements at Higgs factories. Furthermore, this paper presents GEANT4 simulations of single-particle responses in sampling and homogeneous calorimeters, and demonstrates the effect of inclusion of Cherenkov light in the reconstruction of energies.

Detector modeling and simulations↗
DOE OSTI2021

Total absorption spectroscopy measurement on neutron-rich 74,75 Cu isotopes

This paper reports on the first β-decay study of 74,75 Cu isotopes using the technique of total absorption spectroscopy (TAS). The experiment was performed at the National Superconducting Cyclotron Laboratory at Michigan State University using the Summing NaI(Tl) (SuN) detector. The Cu isotopes are good candidates to probe the single-particle structure in the region because they have one proton outside the Z = 28 shell. Comparing the β-decay intensity distributions in the daughter Zn isotopes to the theoretical predictions provides a stringent test of the calculations. The nuclei in this region are also identified as playing an important role in the astrophysical r-process. Furthermore, the measured β-decay intensity distributions provide essential nuclear physics inputs required to better understand heavy element nucleosynthesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Thermalization of nuclear matter in heavy-ion collisions at Fermi energies

We analyze the time evolution of the kinetic properties of nuclear matter produced in heavy-ion collisions at Fermi energies. The collision system is simulated using Constrained Molecular Dynamics (CoMD) transport calculations whose output is the isospin, position, and momentum of the nucleons. Focusing on central 35 A·MeV 40 Ca+ 40 Ca collisions we utilize this information to extract localized momentum distributions in volume elements of 8 fm 3 and time steps of 5 fm/$c$. We then parameterize the single-particle momentum distributions with thermally motivated fit functions in the local rest frame of each cell. While the transverse-momentum distributions are well reproduced by thermal ones, the longitudinal ones carry a marked imprint of the initial nuclear motion which we capture by introducing a centroid motion into our fit functions. In particular, we find that Fermi distributions yield significantly better fits than Boltzmann ones, a consequence of the Pauli blocking implemented in CoMD. From the fits we extract the time dependence of the thermodynamic and collective properties of the excited nuclear medium. We find that the transverse temperature gradually rises to about 6 MeV, which is accompanied by a dissipation of the initial centroid motion of the incoming nuclei which vanishes at about 100 fm/c after initial impact. In conclusion, we are therefore able to track the transition of beam energy into random kinetic energy for nucleons, suggesting a three-dimensional equilibration of energy in the late stages of the collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Principal Component Analysis of azimuthal flow in intermediate-energy heavy-ion reactions

Principal Component Analysis (PCA) via Singular Value Decomposition (SVD) of large datasets is an adaptive exploratory method to uncover natural patterns underlying the data. Several recent applications of the PCA-SVD to event-by-event single-particle azimuthal angle distribution matrices in ultra-relativistic heavy-ion collisions at RHIC-LHC energies indicate that the sine and cosine functions chosen a priori in the traditional Fourier analysis are naturally the most optimal basis for azimuthal flow studies according to the data itself. We perform PCA-SVD analyses of mid-central Au+Au collisions at $E$ $beam$ / $A$ =1.23 GeV simulated using an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model to address the following two questions: (1) if the principal components of the covariance matrix of nucleon azimuthal angle distributions in heavy-ion reactions around 1 GeV/nucleon are naturally sine and/or cosine functions and (2) what if any advantages the PCA-SVD may have over the traditional flow analysis using the Fourier expansion for studying the EOS of dense nuclear matter. In conclusion, we find that (1) in none of our analyses the principal components come out naturally as sine and/or cosine functions, (2) while both the eigenvectors and eigenvalues of the covariance matrix are appreciably EOS dependent, the PCA-SVD has no apparent advantage over the traditional Fourier analysis for studying the EOS of dense nuclear matter using the azimuthal collective flow in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Beta decay of the axially asymmetric ground state of 192 Re

The β decay of 192 75 Re 117 , which lies near the boundary between the regions of predicted prolate and oblate deformations, has been investigated using the KEK Isotope Separation System (KISS) in RIKEN Nishina Center. This is the first case in which a low-energy beam of rhenium isotope has been successfully extracted from an argon gas-stopping cell using a laser-ionization technique, following production via multi-nucleon transfer between heavy ions. The ground state of 192 Re has been assigned J π = (0⁻) based on the observed β feedings and deduced logft values towards the 0⁺ and 2⁺ states in 192 Os, which is known as a typical γ-soft nucleus. Furthermore, the shape transition from axial symmetry to axial asymmetry in the Re isotopes is discussed from the viewpoint of single-particle structure using the nuclear Skyrme-Hartree-Fock model.

192Re↗