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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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DOE OSTI2025

Precision study of the massive Schwinger model near quantum criticality

We perform a numerical analysis of the massive Schwinger model in the presence of a background electric field. Using the Density Matrix Renormalization Group approach, we efficiently compute the spectrum of the Schwinger model on a staggered lattice with up to 3000 qubits. As a result, we achieve a precise computation of the critical mass of the massive Schwinger model to five digits using four different “criticality criteria,” observing perfect agreement among them Additionally, we discuss the effect of a four-fermion operator deformation of the Schwinger model and compute the critical mass for various values of the deformation parameter.

Critical phenomena↗
DOE OSTI2020

Quantum Super-resolution Bioimaging using Massively Entangled Multimode Squeezed Light

This report presents a new method for realizing a super-resolution quantum imaging using massively entangled multimode squeezed light (MEMSL). Each branch of the entangled multimode light interacts with the sample and bears the spatially varying optical phase delay. When imaging optics with finite pupil sizes are used, information is lost. Thanks to the analyticity in the Fourier plane, a noiseless measurement would recover the lost information and accomplish super resolution imaging beating the Rayleigh diffraction limit. I proved rigorously in a fully quantum formalism and presented that (1) such information recovery is possible and (2) the information recovery can be accomplished with much less resources when MEMSL is used than those needed in any non-entangled or non-squeezed classical imaging method. Furthermore, the action of the optical loss in the imaging system that degrades the imaging performance is also rigorously analyzed and presented. Several bioimaging applications that can benefit tremendously from the proposed quantum imaging scheme are also suggested.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2021

Investigating profile stiffness and critical gradients in shaped TCV discharges using local gyrokinetic simulations of turbulent transport

The experimental observation made on the TCV tokamak of a significant confinement improvement in plasmas with negative triangularity ( δ < 0) compared to those with standard positive triangularity has been interpreted in terms of different degrees of profile stiffness (Sauter et al. Phys. Plasmas 21 055906, 2014) and/or different critical gradients. Employing the Eulerian gyrokinetic code GENE (Jenko et al. Phys. Plasmas 7 1904, 2000), profile stiffness and critical gradients are studied under TCV relevant conditions. For the considered experimental discharges, trapped electron modes (TEMs) and electron temperature gradient (ETG) modes are the dominant microinstabilities, with the latter providing a significant contribution to the non-linear electron heat fluxes near the plasma edge. Two series of simulations with different levels of realism are performed, addressing the question of profile stiffness at various radial locations. Retaining finite collisionality, impurities and electromagnetic effects, as well as the physical electron-to-ion mass ratio are all necessary in order to approach the experimental flux measurements. However, flux-tube simulations are unable to fully reproduce the TCV results, pointing towards the need to carry out radially nonlocal (global) simulations, i.e. retaining finite machine size effects, in a future study. Some conclusions about the effect of triangularity can nevertheless be drawn based on the flux-tube results. In particular, the importance of considering the sensitivity to both temperature and density gradient is shown. The flux tube results show an increase of the critical gradients towards the edge, further enhanced when δ < 0, and they also appear to indicate a reduction of profile stiffness towards plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Fracture mechanics approach to TRISO fuel particle failure analysis

Weibull stress-based methods for failure probability assessment have been developed and analyzed to assess the integrity of tristructural isotropic (TRISO) fuel particles during fuel life cycles and accident operating conditions. While simple, these methods entail a number of drawbacks when stress concentrates near crack tips, including finite element mesh size dependency when the Weibull stress is averaged over the finite element domain. Fracture mechanics approaches involving the use of interaction integrals eliminate this lack of mesh convergence and produce consistent fracture predictions. In this work, we use an interaction integral approach to computing stress intensity factors for a crack in the inner pyrolytic carbon layer perpendicular to the silicon carbide layer, which is simplified representation of a failure mode in TRISO particles. Further, the interface between these two TRISO layers has been shown to become porous, which we simulate by considering a transition of mechanical properties over such porous length, i.e. the layers are modeled as a functionally graded material. Aspects such as porosity and thermal and irradiation eigenstrains are considered in computing the stress intensity factor from a fracture mechanics approach and compared with the known Weibull stress failure approach. The methodology introduced in this paper enables a more general fracture probability assessment in TRISO particles and eliminates the need to identify best suited parameters when using local or averaged stress-based failure criterion. Finally, the numerical sensitivity studies show how parameters such as the porous transition zone length, the material stiffness, and creep affect the probability of TRISO fuel particle failure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Size and shape fluctuations of ultrasoft colloids

An ultrasoft colloidal particle fluctuates due to its flexibility. Such fluctuation is essential for colloidal structure and dynamics, but is challenging to quantify experimentally. We use dendrimers as a model system to study the fluctuation of ultrasoft colloids. By considering the dynamic polydispersity in the small-angle neutron scattering (SANS) model and introducing the fluctuation of invasive water into the contrast in SANS, we reveal the fluctuating amplitudes of the size and shape of the dendrimer of generation 6 at finite concentrations. The size fluctuation is suppressed while the shape fluctuation increases as the weight fraction of dendrimers passes 11%. With neutron spin echo data, we suggest that such a crossover originates from the competition between the inter- and intraparticle dynamics. Further investigation on lower-generation samples shows a contrary result, which suggests a structural basis for these dynamic phenomena.

42 ENGINEERING↗
DOE OSTI2025

Effects of Quark Core Sizes of Baryons in Neutron Star Matter

We describe the quark substructure of hadrons and the equation of state of high-density neutron star matter by using the Nambu–Jona-Lasinio (NJL) model, which is an effective quark theory based on QCD. The interaction between quarks fully respects the chiral and flavor symmetries. Guided by the success of various low-energy theorems, we assume that the explicit breaking of these symmetries occurs only via the current quark masses, and all other symmetry breakings are of dynamical nature. In order to take into account the effects of the finite quark core sizes of the baryons on the equation of state, we make use of an excluded volume framework that respects thermodynamic consistency. The effects generated by the swelling quark cores generally act repulsively and lead to an increase in the pressure with increasing baryon density. On the other hand, in neutron star matter, these effects also lead to a decrease in the density window where hyperons appear because it becomes energetically more favorable to convert the faster moving nucleons into hyperons. Our quantitative analysis shows that the net effect of the excluded volume is too small to solve the long-standing “hyperon puzzle”, which is posed by the large observed masses of neutron stars. Thus, the puzzle persists in a relativistic effective quark theory which takes into account the short-range repulsion between baryons caused by their finite and swelling quark core sizes in a phenomenological way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Develop and Connect TRISO Failure Analysis and Uncertainty Quantification to Fission Product Release Calculation Capability

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Stress-based failure probability has been developed and analyzed to assess the integrity of tri-structural isotropic (TRISO) fuel particles during fuel life cycles. While simple, stress-based approaches to failure probability leveraging the Weibull statistical distribution entails a number of drawbacks when stress concentration occurs near crack tips, including finite element mesh size dependency. In this report, we use an interaction integral approach to the computation of stress intensity factors in functionally graded materials (FGM) for axisymmetric models. The inner pyrolytic carbon (IPyC) cracking induced silicon carbide (SiC) failure is one of the dominated failure modes in TRISO failure analysis. In this study, we consider a crack in the IPyC layer perpendicular to the SiC layer. The interface between these two TRISO layers is considered to be porous, which we simulate considering a transition of mechanical properties over the porous length. These aspects are considered in the computation of stress intensity factor (SIF) from a fracture mechanics approach and compared with the known stress-based failure probability approach.

42 ENGINEERING↗
DOE OSTI2023

Focusability in the multi-pump Raman amplification of short laser pulses

Spatially combining multiple strong laser beams is a promising concept for achieving ultrahigh laser intensities. Proof-of-principle experiments have been conducted at the National Ignition Facility to report a combination of up to 20 pulses with high energy conversion efficiency. However, the combination process might damage the seed focusability due to mismatch of the seed and pump wavefronts. Here, we investigate the effect of the finite pump beam size on the focusability of the seed pulse. We propose an approach to retain and even improve the seed focusability by specifically arranging multiple pump beams. The results are demonstrated by the numerical solution of coupled nonlinear Schrödinger equations. Our findings also apply to seed amplification by filamented pump pulses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Nonplanar effects in simulations of laser-driven ejecta microjet experiments

Recent experiments of laser-driven ejecta microjets performed at OMEGA 60 reveal tortuous jets whereby the jets appear to deviate from their initial trajectory as they travel in vacuum. To understand these data, we perform two dimensional numerical simulations, considering different target thicknesses, pressures, and models of the drive conditions. In particular, modeling the finite laser spot size appears essential in reproducing qualitatively the non-planar shock observed in the experiment. Simulations capture jet deflection by accounting for a slight misalignment of the laser pointing with respect to the groove axis along with spatial variation of the laser pulse intensity. The principal physical mechanism appears to be that lateral momentum is imparted by release waves arising from the non-planar drive. The induced off-axis velocity is small in comparison to the jet axial velocity but integrates into a pronounced deflection over the course of the experiment. The analysis of jet axial and lateral mass distributions is found to be reproduced reasonably by the simulations. Simulated radiographs are in qualitative agreement with the experiments, though their differences point to potential shortcomings in modeling strictly three-dimensional experiments using two-dimensional hydrodynamic simulations. The simple analysis is able to explain part of the observed discrepancy in simulated vs experimental jet masses.

42 ENGINEERING↗
DOE OSTI2026

Lindblad many-body scars

Quantum many-body scars have received much recent attention for being both intriguing nonergodic states in otherwise quantum chaotic systems and promising candidates to encode quantum information efficiently. So far, these studies have mostly been restricted to Hermitian systems. Here, we study many-body scars in many-body quantum chaotic systems coupled to a Markovian bath, which we term Lindblad many-body scars. They are defined as simultaneous eigenvectors of the Hamiltonian and dissipative parts of the vectorized Liouvillian. Importantly, because their eigenvalues are purely real, they are not related to revivals. The number and nature of the scars depend on both the symmetry of the Hamiltonian and the choice of jump operators. For a dissipative four-body Sachdev-Ye-Kitaev (SYK) model with 𝑁 fermions, either Majorana or complex, we construct analytically some of these Lindblad scars while others could only be obtained numerically. As an example of the former, we identify 𝑁/2+1 scars for complex fermions due to the 𝑈⁡(1) symmetry of the model and two scars for Majorana fermions as a consequence of the parity symmetry. Similar results are obtained for a dissipative XXZ spin chain. We also characterize the physical properties of Lindblad scars. First, the operator size is independent of the disorder realization and has a vanishing variance. By contrast, the operator size for nonscarred states, believed to be quantum chaotic, is well described by a distribution centered around a specific size and a finite variance, which could be relevant for a precise definition of the eigenstate thermalization hypothesis in dissipative quantum chaos. Moreover, the entanglement entropy of these scars has distinct features such as a strong dependence on the partition choice and, in certain cases, a large entanglement.

Eigenstate thermalization↗
DOE OSTI2023

Resonant inelastic X-ray scattering endstation at the 1C beamline of Pohang Light Source II

An endstation for resonant inelastic X-ray scattering (RIXS), dedicated to operations in the hard X-ray regime, has been constructed at the 1C beamline of Pohang Light Source II. At the Ir L 3 -edge, a total energy resolution of 34.2 meV was achieved, close to the theoretical estimation of 34.0 meV, which considers factors such as the incident energy bandpass, intrinsic analyzer resolution, geometrical broadening of the spectrometer, finite beam-size effect and Johann aberration. The performance of the RIXS instrument is demonstrated by measuring the RIXS spectra of Sr 2 IrO 4 . The endstation can be easily reconfigured to measure energy-integrated intensities with very low background for diffuse scattering and diffraction experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Uncertainty Quantification for Component Modeling Using the Discrete-Direct Approach

Threaded fastener behavior can be an important aspect of complex component and system behavior, but there is no one-size-fits-all finite element analysis technique. Proper modeling of threaded fastener joints requires careful consideration of many details, from test setup and data acquisition to constitutive modeling and uncertainty quantification approaches. This report details analysis of a “mini-radax” bolted-joint exemplar where a Discrete-Direct uncertainty quantification approach is employed to evaluate margin of the component. The mini-radax geometry is tested to failure on a drop table, and single-coupon tests of individual fasteners serve as foundational data for the analysis. Analysis predictions complement the test data well and provide additional context for engineering decision-making.

42 ENGINEERING↗
DOE OSTI2024

Electrification Options for Multi-Family Water Heating in Cold Climates - Final Report

In multi-family buildings, large water storage tanks in centralized domestic hot water (DHW) systems can serve as thermal energy storage (TES) batteries to mitigate grid impact. These systems offer demand shift and efficiency benefits, significantly reducing peak power consumption, particularly in cold climates. This study evaluates the load-shifting benefits of a centralized heat pump water heater (HPWH) system equipped with a CO2 heat pump in multi-family buildings through simulation. The heat pump system and water storage tank are sized using design-day sizing. A finite-element-based stratified tank model and CO2 heat pump performance map from a commercial DHW product are used. Annual simulations are conducted to assess the benefits of the centralized DHW system for energy efficiency improvements, load shifting, and emission reductions. These simulations incorporate utility tariffs and marginal grid emission data from Los Angeles and Chicago. In Los Angeles, using a water tank as a thermal battery achieves 7.4% utility cost savings and 10.2% emission reduction. In Chicago, compared to HPWH conventional operation without preheating, TES-enabled central HPWH provides 15% utility cost savings and 13% emission reduction. The case study demonstrates that the demand reduction potential of central CO2 HPWHs is significant in cold climate regions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates

Here, using two-dimensional simulations of sheared, brittle solids, we characterize the resulting fragmentation and explore its underlying critical nature. Under quasistatic loading, a power-law distribution of fragment masses emerges after fracture which grows with increasing strain. With increasing strain rate, the maximum size of a grain decreases and a shallower distribution is produced. We propose a scaling theory for distributions based on a fractal scaling of the largest mass with system size in the quasistatic limit or with a correlation length that diverges as a power of rate in the finite-rate limit. Critical exponents are measured using finite-size scaling techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Efficient quantum circuits based on the quantum natural gradient

Efficient preparation of arbitrary entangled quantum states is crucial for quantum computation. This is particularly important for noisy intermediate-scale quantum simulators relying on variational hybrid quantum-classical algorithms. To that end, we propose symmetry-conserving modified quantum approximate optimization algorithm (SCom-QAOA) circuits. The depths of these circuits depend not only on the desired fidelity to the target state but also on the amount of entanglement the state contains. The parameters of the SCom-QAOA circuits are optimized using the quantum natural gradient method based on the Fubini-Study metric. The SCom-QAOA circuit transforms an unentangled state into a ground state of a gapped one-dimensional Hamiltonian with a circuit depth that depends not on the system size but rather on the finite correlation length. In contrast, the circuit depth grows proportionally to the system size for preparing low-lying states of critical one-dimensional systems. Even in the latter case, SCom-QAOA circuits with depth less than the system size were sufficient to generate states with fidelity in excess of 99%, which is relevant for near-term applications. The proposed scheme enlarges the set of the initial states accessible for variational quantum algorithms and widens the scope of investigation of nonequilibrium phenomena in quantum simulators. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Krylov subspace recycling for evolving structures

Krylov subspace recycling is a powerful tool when solving a long series of large, sparse linear systems that change only slowly over time. In PDE constrained shape optimization, these series appear naturally, as typically hundreds or thousands of optimization steps are needed with only small changes in the geometry. In this setting, however, applying Krylov subspace recycling can be a difficult task. As the geometry evolves, in general, so does the finite element mesh defined on or representing this geometry, including the numbers of nodes and elements and element connectivity. This is especially the case if re-meshing techniques are used. As a result, the number of algebraic degrees of freedom in the system changes, and in general the linear system matrices resulting from the finite element discretization change size from one optimization step to the next. Changes in the mesh connectivity also lead to structural changes in the matrices. In the case of re-meshing, even if the geometry changes only a little, the corresponding mesh might differ substantially from the previous one. Obviously, this prevents any straightforward mapping of the approximate invariant subspace of the linear system matrix (the focus of recycling in this work) from one optimization step to the next; similar problems arise for other selected subspaces. In this paper, we present an algorithm to map an approximate invariant subspace of the linear system matrix for the previous optimization step to an approximate invariant subspace of the linear system matrix for the current optimization step, for general meshes. This is achieved by exploiting the map from coefficient vectors to finite element functions on the mesh, combined with interpolation or approximation of functions on the finite element mesh. We demonstrate the effectiveness of our approach numerically with several proof of concept studies for a specific meshing technique.

42 ENGINEERING↗
DOE OSTI2021

Electrical conductivity of porous binary powder mixtures

Simultaneous data of the quasi-static compaction and electrical conductivity of porous, binary powder mixtures have been collected as a function of bulk density. The powder mixtures consist of a metal conductor, either titanium or iron, an insulator, and pores filled with ambient air. The data show a dependency of the conductivity in terms of relative bulk density and metal volume fraction on conductor type and conductor particle characteristics of size and shape. Finally, finite element models using particle domains generated by discrete element method are used to simulate the bulk conductivity near its threshold while the general effective media equation is used to model the conductivity across the compression regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗