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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 937 records · Page 52

w Mel replacement of dengue-competent mosquitoes is robust to near-term climate change

Rising temperatures are impacting the range and prevalence of mosquito-borne diseases. A promising biocontrol technology replaces wild mosquitoes with those carrying the virus-blocking Wolbachia bacterium. Because the most widely used strain, wMel, is adversely affected by heat stress, we examined how global warming may influence wMel-based replacement. We simulated interventions in two locations with successful field trials using Coupled Model Intercomparison Project Phase 5 climate projections and historical temperature records, integrating empirical data on wMel’s thermal sensitivity into a model of Aedes aegypti population dynamics to evaluate introgression and persistence over one year. We show that in Cairns, Australia, climatic futures necessitate operational adaptations for heatwaves exceeding two weeks. In Nha Trang, Vietnam, projected heatwaves of three weeks and longer eliminate wMel under the most stringent assumptions of that symbiont’s thermal limits. We conclude that this technology is generally robust to near-term (2030s) climate change. Accelerated warming may challenge this in the 2050s and beyond.

54 ENVIRONMENTAL SCIENCES↗

Origin of modulated phases and magnetic hysteresis in TmB 4

In this study, we investigate the low-temperature magnetic phases in TmB 4 , a metallic quantum magnet on the geometrically frustrated Shastry-Sutherland lattice, using coordinated experimental and theoretical studies. Our results provide an explanation for the appearance of the intriguing fractional plateau in TmB 4 and accompanying magnetic hysteresis. Together with observation of the bump in the half plateau, our results support the picture that the magnetization plateau structure in TmB 4 is strongly influenced by the zero-field modulated phases. We present a phenomenological model to explain the appearance of the modulated phases and a microscopic Hamiltonian that captures the complete magnetic behavior of TmB 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Simulation of xenon, uranium vacancy and interstitial diffusion and grain boundary segregation in UO 2

In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO 2 have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO 2 ( Σ5 tilt, Σ5 twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Derivation of effective fission gas diffusivities in UO2 from lower length scale simulations and implementation of fission gas diffusion models in BISON

This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO 2 were derived for both intrinsic conditions and under irradiation. The importance of the large X eU 3 O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.

36 MATERIALS SCIENCE↗

Flux effects in precipitation under irradiation simulation of Fe-Cr alloys

Radiation-enhanced precipitation of Cr-rich α’ in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard phase-field based approach, that includes simple models for nucleation, irradiating particle and rate dependent radiation-enhanced diffusion and cascade mixing to simulate α’ evolution under neutrons, heavy ions, and electron irradiations. Different irradiating particles manifest very different cascade mixing efficiencies. The model was calibrated using neutron data. For cascade inducing neutron/heavy-ion dpa rates at 300 °C between 10-8 and 10-6 dpa/s the model predicts approximately constant number density, decreasing radius, decreasing α’ Cr composition, and lower α’ volume fraction. The model then predicts a dramatic transition to no α’ formation above approximately 10-5 dpa/s, while electron irradiation, with weak mixing, had little effect at dpa rates up to 10-3 dpa/s. These model predictions are consistent with experiments. We explain the results in terms of the flux dependence of the radiation enhanced diffusion, cascade mixing, and their ratio, which all vary significantly in relevant flux ranges for neutron and cascade inducing ion irradiations. These results show that both cascade mixing and radiation enhanced diffusion must be accounted for when attempting to emulate neutron-irradiation effects using accelerated ion irradiations.

Ke, Jia-Hong↗

Preliminary Modeling of Accident Tolerant Fuel Concepts under Accident Conditions

The catastrophic events that occurred at the Fukushima-Daiichi nuclear power plant in 2011 have led to widespread interest in research of alternative fuels and claddings that are proposed to be accident tolerant. Thus, the United States Department of Energy through its NEAMS (Nuclear Energy Advanced Modeling and Simulation) program has funded an Accident Tolerant Fuel (ATF) High Impact Problem (HIP). The ATF HIP is funded for a three-year period. The purpose of the HIP is to perform research into two potential accident tolerant concepts and provide an in-depth report to the Advanced Fuels Campaign (AFC) describing the behavior of the concepts, both of which are being considered for inclusion in a lead test assembly scheduled for placement into a commercial reactor in 2022. The initial focus of the HIP is on uranium silicide fuel and iron-chromium-aluminum (FeCrAl) alloy cladding. Utilizing the expertise of three national laboratory participants (INL, LANL, and ANL) a comprehensive mulitscale approach to modeling is being used including atomistic modeling, molecular dynamics, rate theory, phase-field, and fuel performance simulations. In this paper, we present simulations of two proposed accident tolerant fuel systems: U3Si2 fuel with Zircaloy-4 cladding, and UO2 fuel with FeCrAl cladding. The simulations investigate the fuel performance response of the proposed ATF systems under Loss of Coolant and Station Blackout conditions using the BISON code. Sensitivity analyses are completed using Sandia National Laboratories’ DAKOTA software to determine which input parameters (e.g., fuel specific heat) have the greatest influence on the output metrics of interest (e.g., fuel centerline temperature). Early results indicate that each concept has significant advantages as well as areas of concern. Further work is required prior to formulating the proposition report for the Advanced Fuels Campaign.

36 MATERIALS SCIENCE↗

SU-D-17A-03: 5D Respiratory Motion Model Based Iterative Reconstruction Method for 4D Cone-Beam CT

Purpose: The purpose of this work is to develop a new iterative reconstruction method for 4D cone-beam CT (CBCT) based on a published time-independent 5D respiratory motion model. The proposed method will offer a single high-resolution image at a user-selected breathing phase and the 5D motion model parameters, which could be used to generate the breathing pattern during the CT acquisition. Methods: 5D respiratory motion model was proposed for accurately modeling the motion of lung and lung tumor tissues. 4D images are then parameterized by a reference image, measured breathing amplitude, breathing rate, two time-independent vector fields that describe the 5D model parameters, and a scalar field that describes the change in HU as a function of breathing amplitude. In contrast with the traditional method of reconstructing multiple temporal image phases to reduce respiratory artifact, 5D model based method simplify the problem into the reconstruction of a single reference image and the 5D motion model parameters. The reconstruction formulation of the reference image and scalar and vector fields is a nonlinear least-square optimization problem that consists of solving the reference image and fields alternately, in which the reference image is regularized with the total variation sparsity transform and the vector fields are solved through linearizations regularized by the H1 norm. 2D lung simulations were performed in this proof-of-concept study. Results: The breathing amplitude, its rate, and the corresponding scalar and vector fields were generated from a patient case. Compared with filtered backprojection method and sparsity regularized iterative method for the phase-by-phase reconstruction, the proposed 5D motion model based method yielded improved image quality. Conclusion: Based on 5D respiratory motion model, we have developed a new iterative reconstruction method for 4D CBCT that has the potential for improving image quality while providing needed on-table motion information.

60 APPLIED LIFE SCIENCES↗

Universe acceleration and fine structure constant variation in BSBM theory

In this work we investigate the utility of using SNe Ia observations in constraining the cosmological parameters in BSBM theory where a scalar field is responsible for both fine structure constant variation and late time universe acceleration. The model is discussed in the presence of an exponential self potential for the scalar field. Stability and phase space analysis of the solutions are studied. The model is tested against observational data for Hubble parameter and quasar absorption spectra. With the best fitted model parameters, the theory predicts a good match with the experimental results and exhibits fine structure constant variation. The analysis also predicts the recent universe acceleration and possible phantom crossing in future.

79 ASTRONOMY AND ASTROPHYSICS↗

Phantom behavior bounce with tachyon and non-minimal derivative coupling

The bouncing cosmology provides a successful solution of the cosmological singularity problem. In this paper, we study the bouncing behavior of a single scalar field model with tachyon field non-minimally coupled to itself, its derivative and to the curvature. By utilizing the numerical calculations we will show that the bouncing solution can appear in the universe dominated by such a quintom matter with equation of state crossing the phantom divide line. We also investigate the classical stability of our model using the phase velocity of the homogeneous perturbations of the tachyon scalar field.

79 ASTRONOMY AND ASTROPHYSICS↗

Regularized Finite Element Formulations for Shear Band Instabilities in Metals

In my research I have addressed several fundamental issues of dynamic fracture: 1. established the role of heat conduction as a natural regularizing mechanism in shearband problems (i.e. using the correct physics for this problem), 2. developed a unified model to incorporate fracture through a modified phase field formulation, 3. developed stability analysis tools to determine the onset of localization, 4. developed discretization methods and solvers to solve this problem (on parallel computers) that lead to mesh insensitive results and fast convergence. For such difficult problems, the physics and numerics are strongly coupled. To accurately model the physics, one must develop reliable numerics but reliable numerics depends on correct description of the physics. To this end, we have already made significant progress in the field showing that a fully-coupled implicit solution with heat conduction is the key to obtain reliable results for shear bands (see the next sections for more details). This research fits well within the mission of DOE ASCR program on all aspects: from governing equations to discretization to solvers to parallel computers to applications problems. It also relies on the computational tools developed through the SciDAC institutes FASTMath and SDAV, such as PETSc (and SLEPc), ParaView, Trilinos and Masquite.

97 MATHEMATICS AND COMPUTING↗

Two- and three-color two-quark states in warm, dense quark matter

We study the Gaussian fluctuations of the two-flavor, meson-diquark bosonized NJL model for two and three colors at the color superconducting phase transition. The analysis is based on analytical properties of the polarization matrix. Pionic fluctuations are shown to be stabilised in the 2SC phase compared to the two-color result where they are right on threshold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Transformer quantum state: A multipurpose model for quantum many-body problems

Here, inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific models, TQS can generate the entire phase diagram, predict field strengths with experimental measurements, and transfer such a knowledge to new systems it has never been trained on before, all within a single model. With specific tasks, fine-tuning the TQS produces accurate results with small computational cost. Versatile by design, TQS can be easily adapted to new tasks, thereby pointing towards a general-purpose model for various challenging quantum problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A solvable problem in statistical mechanics: The dipole-type Hamiltonian mean field model

The present study documents a type of mean field approximation inspired by the dipole interaction model, which is analytically solved in the canonical and microcanonical ensembles. The current calculations were derived from the Hamiltonian mean field model developments. After describing the canonical partition function, the free and internal energies, magnetization, and specific heat are derived and graphically depicted. In the microcanonical ensemble, the entropy is calculated as well as other thermodynamic properties. The system shows a second-order phase transition emphasizing that both methods coincide, which is only valid only in equilibrium. In addition, the current model represents a nonsymmetric Hamiltonian mean field model that shows a phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SIMULATION STUDY OF HEMISPHERIC PHASE-ASYMMETRY IN THE SOLAR CYCLE

Observations of the Sun suggest that solar activities systematically create north–south hemispheric asymmetries. For instance, the hemisphere in which sunspot activity is more active tends to switch after the early half of each solar cycle. Svalgaard and Kamide recently pointed out that the time gaps of polar field reversal between the northern and southern hemispheres are simply consequences of the asymmetry of sunspot activity. However, the mechanism underlying the asymmetric feature in solar cycle activity is not yet well understood. In this paper, in order to explain the cause of the asymmetry from the theoretical point of view, we investigate the relationship between the dipole- and quadrupole-type components of the magnetic field in the solar cycle using the mean-field theory based on the flux transport dynamo model. As a result, we found that there are two different attractors of the solar cycle, in which either the north or the south polar field is first reversed, and that the flux transport dynamo model explains well the phase-asymmetry of sunspot activity and the polar field reversal without any ad hoc source of asymmetry.

79 ASTRONOMY AND ASTROPHYSICS↗

Dependence of neoclassical toroidal viscosity on the poloidal spectrum of applied nonaxisymmetric fields

This paper presents a single mode model that accurately predicts the coupling of applied nonaxisymmetric fields to the plasma response that induces neoclassical toroidal viscosity (NTV) torque in DIII-D H-mode plasmas. The torque is measured and modeled to have a sinusoidal dependence on the relative phase of multiple nonaxisymmetric field sources, including a minimum in which large amounts of nonaxisymmetric drive is decoupled from the NTV torque. This corresponds to the coupling and decoupling of the applied field to a NTV-driving mode spectrum. Modeling using the perturbed equilibrium nonambipolar transport (PENT) code confirms an effective single mode coupling between the applied field and the resultant torque, despite its inherent nonlinearity. Lastly, the coupling to the NTV mode is shown to have a similar dependence on the relative phasing as that of the IPEC dominant mode, providing a physical basis for the efficacy of this linear metric in predicting error field correction optima in NTV dominated regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Luttinger liquid behavior in the alternating spin-chain system copper nitrate

We determine the phase diagram of copper nitrate Cu(NO 3 ) 2 ∙2.5D 2 O in the context of quantum phase transitions and novel states of matter. We establish this compound as an ideal candidate to study quasi-1D Luttinger liquids, 3D Bose-Einstein-Condensation of triplons, and the crossover between 1D and 3D physics. Magnetocaloric effect, magnetization, and neutron scattering data provide clear evidence for transitions into a Luttinger liquid regime and a 3D long-range ordered phase as a function of field and temperature. Theoretical simulations of this model material allow us to fully establish the phase diagram and to discuss it in the context of dimerized spin systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unit-density SU(3) Fermi-Hubbard model with spin-flavor imbalance

The advent of ultracold alkaline-earth atoms in optical lattices has established a platform for investigating correlated quantum matter with SU⁡(𝑁) symmetry, offering highly tunable model parameters that allow experiments to access phenomena that are unavailable in conventional materials. Understanding the ground-state physics of SU⁡(𝑁) Fermi-Hubbard models away from the Heisenberg limit and from the spin-flavor balanced setting is important, as examining the flavor imbalance reveals new physics in Fermi-Hubbard models and shows how SU⁡(𝑁) phases react to practical experimental imperfections in optical lattices. Here, in this study, mean-field phase diagrams are presented for the unit-density SU(3) Fermi-Hubbard model at two sets of flavor densities, ($\frac{1}{3}$ − 𝛿, $\frac{1}{3}$ + 𝛿, $\frac{1}{3}$) and ($\frac{1}{4}$ − 𝛿, $\frac{1}{4}$ +𝛿, $\frac{1}{2}$), with the flavor imbalance introduced as 𝛿. Novel phases are identified at moderate interaction strengths for both densities, and their robustness is investigated in the presence of flavor imbalance. Furthermore, we provide microscopic explanations of the phases found and their stability. Analysis of thermal ensembles of random mean-field solutions indicate that, at temperatures accessible in state-of-the-art cold atom experiments, some spin orders are hard for conventional scattering or local observable measurements to detect, but can be more accessible with quantum gas microscopy in optical lattice experiments. This work also shows that nesting and Mottness, intertwined in the usual SU(2) Hubbard model in stark contrast to generic materials, can be tuned in the SU(3) model and play distinct roles. The resulting phase diagrams not only deepen our understanding of SU⁡(𝑁) Fermi-Hubbard models but also inform future experimental search for new phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Cohesive phase-field chemo-mechanical simulations of inter- and trans- granular fractures in polycrystalline NMC cathodes via image-based 3D reconstruction

The optimal design and durable utilization of lithium-ion batteries necessitates an objective modeling approach to understand fracture and failure mechanisms. This paper presents a comprehensive chemo-mechanical modeling study focused on elucidating fracture-induced damage and degradation phenomena in the polycrystalline Li $\mathcal{x}$ Ni 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) cathode. An innovative approach that utilizes image-based reconstructed 3D geometry as finite element (FE) mesh input is employed to enhance the precision in capturing the convoluted architecture and morphological features. For accurately representing the intricate crack configurations within the polycrystalline system, we adopted the cohesive phase-field fracture (CPF) model. Through the integration of advanced image-based geometry reconstruction technique and the promising CPF modeling approach, lithium (de)intercalation induced crack evolution (e.g., nucleation, propagation, branching and diverse modes including inter-/trans-(intra-) granular patterns) and the resulting chemical degradation can be precisely captured, which is also compared and validated with numerical predictions using a continuum damage model. In particular, this model predicts fracture induced degradation under varying fracture properties of grain boundaries and charging rates; the conclusion that NMC particles comprised of larger grains are predicted to have less degradation than those with smaller grains can also be drawn. This comprehensive analysis provides valuable insights into the fracture and degradation within polycrystalline NMC cathodes.

25 ENERGY STORAGE↗