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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

CoSyR: A novel beam dynamics code for the modeling of synchrotron radiation effects

The self-consistent nonlinear dynamics of a relativistic charged particle beam interacting with its complete self-fields is a fundamental problem underpinning many of the accelerator design issues in high brightness beam applications, as well as the development of advanced accelerators. Particularly, synchrotron radiation induced effects in a magnetic dispersive beamline element can lead to collective beam instabilities and emittance growth. A novel beam dynamics code is developed based on a Lagrangian method for the calculation of the particles’ radiation near-fields using wavefront/wavelet meshes via the Green’s function of the Maxwell equations. These fields are then interpolated onto a moving mesh for dynamic update of the beam. This method allows radiation co-propagation and self-consistent interaction with the beam in 2D/3D simulations at greatly reduced numerical errors. Multiple levels of parallelisms are inherent in this method and implemented in our code CoSyR to enable at-scale simulations of nonlinear beam dynamics on modern computing platforms using MPI, multi-threading, and GPUs. Here, the current 2D implementation of CoSyR has been used to evaluate the transverse and longitudinal coherent radiation effects on the beam and to investigate beam optics designs proposed for mitigation of beam brightness degradation in a magnetic bunch compressor. In this paper, the design of CoSyR, as well as the benchmark with other coherent synchrotron radiation models, are described and discussed. Extension of the core algorithms to 3D is possible and planned.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Unified wavefront singularity characterization of three-dimensional elastodynamic time-domain half-space Green's function under impulsive boundary and internal loads

Founded on a novel analytical formulation that led to a rigorous yet compact path-integral representation of the time-domain elastodynamic half-space Green's function, a unified analysis of the possible occurrence of different singular wavefront behaviour in the response under arbitrary impulsive internal or surface point loads at arbitrary source-receiver locations is presented. With the decomposition of the general solution into distinct initiating and reflected wave group integrals that share a common factored format and simple contour definitions, the mathematical framework is shown to allow a straightforward identification of the specific conditions and the particular wave groups that are responsible for the singular wavefront phenomena without resorting to advanced analytic function theories or asymptotic methods. Analytic characterizations of the nature, strength and direction of all intrinsic singular wavefront behaviours of the three-dimensional Green's function in three canonical cases of source-receiver configurations are given in a dual integral-closed form format to facilitate their theoretical understanding as well as computational applications. Graphical illustrations of their variation with the source-receiver configuration and the medium's Poisson's ratio together with relevant comparison and clarifications of some classical treatments are included.

Green’s functions↗
DOE OSTI2023

Phase-field modeling of dislocation–interstitial interactions

The mechanical behavior of body-centered cubic (BCC) materials can be dramatically affected by the presence of interstitial solute atoms. Here we present a new phase-field dislocation dynamics formulation to include the diffusion of interstitials. Short-range interactions are accounted for by a concentration-dependent lattice energy, and long-range interactions are accounted for by modifications to the elastic energy. The interstitial diffusion law introduces gradients that require methods for minimizing Gibbs oscillations, which is done via a modified Green’s function. The formulation is general to any solute-solvent system and is applied here to Nb-O as a model system, whose interstitial parameters are obtained from ab initio calculations. The effect of O on the core structures of Nb edge and screw dislocations is calculated. The diffusion of O to form interstitial atmospheres around dislocation cores is simulated, as well as the critical stresses required for dislocations to break away or cross slip from these atmospheres. Future applications of the method to simulate complex interstitial embrittlement mechanisms are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Improved quasiparticle self-consistent electronic band structure and excitons in β – LiGaO 2

The band structure of β–LiGaO 2 is calculated using the quasiparticle self-consistent QSGWˆ method where the screened Coulomb interaction Wˆ is evaluated including electron-hole interaction ladder diagrams and G is the one-electron Green's function. Improved convergence compared to previous calculations leads to a significantly larger band gap of about 7.0 eV. However, exciton binding energies are found to be large and lead to an exciton gap of about 6.0 eV if also a zero-point-motion correction of about –0.4 eV is included. Furthermore, these results are in excellent agreement with recent experimental results on the onset of absorption. Besides the excitons observed thus far, the calculations indicate the existence of a Rydberg-like series of exciton excited states, which is however modified from the classical Wannier exciton model by the anisotropies of the material and the more complex mixing of Bloch states in the excitons resulting from the Bethe-Salpeter equation. The exciton fine structure and the exciton wave functions are visualized and analyzed in various ways.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimization performance, fidelity, and cost: SIAM VQE

This dataset contains files storing results from classically-simulated quantum subroutines within a dynamical mean-field theory workflow, and jupyter notebooks processing the data in these files to generate plots. The files store: (1) Results from variational quantum eigensolver (VQE) simulations searching for optimal parameters allowing parametrized quantum circuits to prepare approximations to ground states of different Anderson impurity models (AIMs) (2) Results from simulations of a quantum Lanczos algorithm (QLA) estimating the Lanczos coefficients defining the continued-fraction representation of an (AIM) Green’s function Description: Any file named vqe_gs_results* stores approximations to the ground state and energy of a given AIM estimated using three different methods: (1) Numerical diagonalization (2) Ideal VQE simulation (3) VQE simulation with sampling noise For each VQE simulations metadata about the optimization (optimization results plus number of quantum circuits that would have been executed on real hardware) is also stored. Any file named qla_dos_results* estimations for the Lanczos coefficients defining the Green’s function of an AIM. The stored estimations are achieved using different methods: (1) Numerical Lanczos algorithm from initial states obtained from numerical diagonalization (2) Simulated quantum Lanczos algorithm from initial states prepared from parametrized quantum circuits yielded by corresponding ideal and noisy VQE subroutines. The dataset is used and described in M. Karabin et al., "Quantum solver for single-impurity Anderson models with particle-hole symmetry", Phys. Rev. Research 8, 033066 (2026). DOI: https://doi.org/10.1103/7ys3-tl4l

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Luminescent Zn 2 GeO 4 :Mn 2+ Nanoparticles with High Quantum Yield for Salivary Protein Detection

Zinc germanate doped with Mn 2+ (Zn 2 GeO 4 :Mn 2+ ) is known to be a green luminescence phosphor with many applications in biosensing and bioimaging. This study presents a simple method for creating small size Zn 2 GeO 4 :Mn 2+ nanoparticles using a combination of the coprecipitation–molten salt synthesis method. These nanoparticles exhibit bright green luminescence under UV excitation. After surface functionalization, these nanoparticles were then used to develop a fluorescence resonance energy transfer (FRET)-based immunoassay. This immunoassay shows a detection range of 5–20 ng/mL of C-reactive protein (CRP), which suggests its potential for simple solution CRP detection and broader applications in protein biosensing.

biosensing↗
DOE OSTI2024

Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Here, we present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method is easy to implement without altering the GW code, converges rapidly with stochastic parameters, and treats systems of various dimensionality and screening response. Our calculations on a 5.75° twisted MoS 2 bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Proton-conducting ceramic fuel cell architecture

A method of manufacturing a proton-conducting fuel cell includes assembling a green anode-electrolyte half-cell by forming an anode substrate layer having an upper surface and a lower surface, forming an anode functional layer on the upper surface of the anode substrate layer, forming an electrolyte layer on an upper surface of the anode functional layer, and forming a stress balancing layer on the lower surface of the anode substrate layer. The method further includes positioning the green anode-electrolyte half-cell on kiln furniture inside a sintering kiln and sintering the green anode-electrolyte half-cell using SSRS to an anode-electrolyte half-cell.

Wood, Anthony↗
DOE OSTI2024

Robust Measurements of n -Point Correlation Functions of Driven-Dissipative Quantum Systems on a Digital Quantum Computer

We propose and demonstrate a unified hierarchical method to measure n -point correlation functions that can be applied to driven, dissipative, or otherwise open or nonequilibrium quantum systems. In this method, the time evolution of the system is repeatedly interrupted by interacting an ancilla qubit with the system through a controlled operation, and measuring the ancilla immediately afterward. We discuss the robustness of this method as compared to other ancilla-based interferometric techniques (such as the Hadamard test), and highlight its advantages for near-term quantum simulations of open quantum systems. We implement the method on a quantum computer in order to measure single-particle Green’s functions of a driven-dissipative fermionic system. This Letter shows that dynamical correlation functions for driven-dissipative systems can be robustly measured with near-term quantum computers. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

An Overview of Gemma FY20 Verification Activities

Gemma verification activities for FY20 can be divided into three categories: the development of specialized quadrature rules, initial progress towards the development of manufactured solutions for code verification, and automated code-verification testing. In the method-of-moments implementation of the electric-field integral equation, the presence of a Green’s function in the four-dimensional integrals yields singularities in the integrand when two elements are nearby. To address these challenges, we have developed quadrature rules to integrate the functions through which the singularities can be characterized. Code verification is necessary to develop confidence in the implementation of the numerical methods in Gemma. Therefore, we have begun investigating the use of manufactured solutions to more thoroughly verify Gemma. Manufactured solutions provide greater flexibility for testing aspects of the code; however, the aforementioned singularities provide challenges, and existing work is limited in rigor and quantity. Finally, we have implemented automated code-verification testing using the VVTest framework to automate the mesh refinement and execution of a Gemma simulation to generate mesh convergence data. This infrastructure computes the observed order of accuracy from these data and compares it with the theoretical order of accuracy to either develop confidence in the implementation of the numerical methods or detect coding errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Ab initio self-consistent many-body theory of polarons at all couplings

We present a theoretical framework to describe polarons from first principles within a many-body Green’s function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan-Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced in the limit of small polarons. Here, a practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman’s polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Dual-function lignin monomers enable high-performance graphene electrodes via interface confinement and proton transfer enhancement

Graphene oxide (GO)-based energy storage faces dual bottlenecks: unsustainable reduction methods and sluggish proton transfer kinetics. Here, we introduce a groundbreaking green strategy using lignin-derived vanillyl alcohol (VA) as a dual-function monomer to simultaneously address these challenges. By thermally annealing GO/VA films at mild temperatures (<100 °C), VA triggers an interface-confined reduction of GO while self-polymerizing into redox-active oligomers (P-VA) that intercalate between graphene layers. This dual role-reducing agent and proton highway enables a 3D conductive network with minimized graphene restacking, abundant redox sites, and rapid H + transport pathways. Density Functional Theory (DFT) reveals how P-VA optimizes proton dynamics, while the resulting rGO-P-VA4-T90 electrode achieves a record volumetric capacitance of 311.1F/cm 3 (777.8F/cm 2 ) and retains 87.8 % capacity after 10,000 cycles. Flexible solid-state supercapacitors deliver 94.2 μWh/cm 2 energy density at 63.8 μW/cm 2 , rivaling state-of-the-art devices. Furthermore, this work redefines sustainable graphene engineering, merging biomass valorization with high-performance energy storage in a scalable, eco-friendly paradigm.

Graphene oxide reduction↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
DOE OSTI2022

Spin relaxation rate for heavy quarks in weakly coupled QCD plasma

We compute the relaxation rate of the spin density of heavy quarks in a perturbative QCD plasma to leading-log order in the coupling constant g. The spin relaxation rate Γ s in spin hydrodynamics is shown to be Γ s ~ g 4 log(1/g)T(T/M) 2 in the heavy-quark limit T/M $\ll$ 1, which is smaller than the relaxation rate of other non- hydrodynamic modes by additional powers of T/M. We demonstrate three different methods to evaluate the spin relaxation rate: 1) the Green-Kubo formula in the spin hydrodynamic regime, 2) the spin density correlation function in the strict hydrodynamic limit, and 3) quantum kinetic theory of the spin distribution function in momentum space. We highlight the interesting differences between these methods, while they are ultimately connected to each other by the underlying Ward-Takahashi identity for the non-conserved spin density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Efficient separation and coprecipitation for simplified cathode recycling

Hydrometallurgical recycling of spent lithium-ion batteries is among the most promising recovery approaches. The current hydrometallurgical method for battery recycling faces challenges such as complex separation and precipitation processes, and environmental concerns from the use of caustic inorganic acid and hazardous hydrogen peroxide. Our proposed modified method, namely polyol-metallurgy, uses citric acid in ethylene glycol as dual-function green solution to overcome these obstacles. This bifunctional solution leaches valuable metal ions from cathode materials (e.g., LiCoO 2 ), and then acts as chelating agents to selectively precipitate cobalt through an esterification reaction, without the need for additional precipitation agents. The leaching efficiency of cobalt and lithium reaches 99.55% and 97.65%, respectively, and more than 96% of cobalt could be directly self-precipitated and recovered. Further, the unique characteristics of the dual-function solution also avoids impurities from Al foils and PVDF/carbon black films, enabling the simple separation process. Therefore, the process can be completed in one-pot system with efficient leaching, separation and coprecipitation, making it more efficient and feasible for operation than existing alternatives.

25 ENERGY STORAGE↗
DOE OSTI2023

A high order Cartesian grid, finite volume method for elliptic interface problems

We present a higher-order finite volume method for solving elliptic PDEs with jump conditions on interfaces embedded in a 2D Cartesian grid. Second, fourth, and sixth order accuracy is demonstrated on a variety of tests including problems with high-contrast and spatially varying coefficients, large discontinuities in the source term, and complex interface geometries. We include a generalized truncation error analysis based on cell-centered Taylor series expansions, which then define stencils in terms of local discrete solution data and geometric information. In the process, we develop a simple method based on Green's theorem for computing exact geometric moments directly from an implicit function definition of the embedded interface. This approach produces stencils with a simple bilinear representation, where spatially-varying coefficients and jump conditions can be easily included and finite volume conservation can be enforced.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

An asymptotic-preserving semi-Lagrangian algorithm for the anisotropic heat transport equation with arbitrary magnetic fields

Here, we extend the recently proposed semi-Lagrangian algorithm for the extremely anisotropic heat transport equation [Chacón et al., J. Comput. Phys ., 272 (2014)] to deal with arbitrary magnetic field topologies. The original scheme (which showed remarkable numerical properties) was valid for the so-called tokamak-ordering regime, in which the magnetic field magnitude was not allowed to vary much along field lines. The proposed extension maintains the attractive features of the original scheme (including the analytical Green's function, which is critical for tractability) with minor modifications, while allowing for completely general magnetic fields. The accuracy and generality of the approach are demonstrated by numerical experiment with an analytical manufactured solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗