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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thermal transport in compensated semimetals: Effect of electron-electron scattering on Lorenz ratio

It is well known that the electronic thermal conductivity of clean compensated semimetals can be greatly enhanced over the electric conductivity by the availability of an ambipolar mechanism of conduction, whereby electrons and holes flow in the same direction experiencing negligible Coulomb scattering as well as negligible impurity scattering. This enhancement—resulting in a breakdown of the Wiedemann-Franz law with an anomalously large Lorenz ratio—has been recently observed in two-dimensional monolayer and bilayer graphene near the charge neutrality point. In contrast to this, three-dimensional compensated semimetals such as WP 2 and Sb are typically found to show a reduced Lorenz ratio. Here, we investigate the reasons for this difference, focusing on the low-temperature regime where the electron-electron scattering is expected to dominate over other scattering mechanisms. We show that the different regimes of Fermi statistics (nondegenerate electron-hole liquid in graphene versus degenerate electron-hole liquid in compensated semimetals) are not sufficient to explain the reduction of the Lorenz ratio in the latter. We propose that the solution of the puzzle lies in the large separation of electron and hole pockets in momentum space, which allows compensated semimetals to sustain sizable regions of electron-hole accumulation near the contacts. These accumulations suppress the ambipolar conduction mechanism and effectively split the system into two independent electron and hole conductors. We present a quantitative theory of the crossover from ambipolar to unipolar conduction as a function of the size of the electron-hole accumulation regions, and show that it naturally leads to a sample-size-dependent thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Initial Development of Fusion Magnet Simulation Capabilities for Performance and Safety Evaluation Using the MOOSE Framework

Fusion energy holds the promise of being a transformative technology as a carbon-neutral, sustainable source of energy. Whole device modeling and the development of fusion digital twins will be increasingly important for emerging fusion device concepts at both national laboratories and within the commercial fusion industry. However, meeting the challenge of whole device modeling of fusion energy devices requires robust, multiphysics, multiscale modeling and simulation technologies capable of running on large-scale supercomputers. Detailed analysis of individual systems at-scale is also required to ensure safe and efficient operation as well as provide the safety basis for future device designs and licensing activities. In a tokamak, toroidal and poloidal magnets confine and shape the fusion plasma to promote the fusion reaction. High plasma temperatures and high magnetic field requirements in modern design concepts (leading to high amounts of energy stored within each magnet) impose electrical, thermal, and mechanical loads on the magnet components, which in turn impacts the safety considerations of the magnet and their supporting systems. Idaho National Laboratory (INL) has a history of working in this space, including development and benchmarking of the Magnetic System Circuitry Analysis Program (MSCAP) and Magnet Arcing (MAGARC) codes to study magnet quench events; notably, MAGARC was used to study quenching during the ITER Engineering Design Activity. However, these legacy codes and capabilities are not parallel and scalable, and new tools are required for future advances in this area, which leads to the INL-developed Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Developed originally for fission reactor systems under United States Department of Energy, Office of Nuclear Energy modeling and simulation programs, the MOOSE framework has been well-suited to multiscale, multiphysics modeling and simulation needs for nuclear systems. The framework is open-source, well-tested, under continuous development and deployment, and developed to a Nuclear Quality Assurance, Level 1 software quality standard. MOOSE has also been used in the fusion space previously in several projects: INL’s Tritium Migration Analysis Program, Version 8 (TMAP8) for tritium migration, UK Atomic Energy Authority’s A Unified Resource for OpenMC (fusion) Reactor Applications (AURORA) code for fusion thermo-mechanical and neutronics analysis, and Argonne National Laboratory’s Cardinal for high-fidelity computational fluid dynamics and neutronics. However, to model superconducting magnets, several MOOSE enhancements are required: additions to the current MOOSE electromagnetic capabilities, new material libraries for superconductors of interest (such as YBCO), as well as fusion-specific models for thermo-mechanics. This talk will discuss initial development activities to build these capabilities in MOOSE, focusing on initial validation and benchmarking activities. Proposed coupling workflows and future work to support the simulation of fusion magnets and magnet structural assemblies for performance and safety evaluation in MOOSE will also be discussed.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Late-time dark matter oscillations and the core-cusp problem

The core-cusp problem persists as an unresolved tension between the pre- dictions of ΛCDM cosmology and observations of dark matter (DM) profiles in dwarf spheroidal and other galaxies. We present a novel scenario for converting cusps into cores through reactivation of DM annihilation in galaxies at late times. This can happen in asymmetric DM models when there is a very small DM-number violating mass term that causes oscillations between DM and its antiparticle. Using analytic methods as well as gravitational N-body simulations, we show that this mechanism can robustly eliminate cusps from galactic DM profiles for light fermionic DM of mass $m_χ$ ~ (0.1 – 1) GeV and a lighter mediator into which the DM can annihilate. We identify regions of parameter space where annihilation of DM particles is more efficient than elastic scattering at reducing the inner density of the DM profile. Dark matter annihilation is therefore a qualitatively distinct alternative to the mechanism of elastic self-interacting dark matter for addressing the cusp-core problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Beyond RMS: Understanding the Evolution of Beam Distributions in High Intensity Linacs

Understanding the evolution of beams with space charge is crucial to design and operation of high intensity linacs. While the community holds a broad understanding of the mechanisms leading to emittance growth and halo formation, there is outstanding discrepancy between measurements and beam evolution models that precludes prediction of halo losses. This may be due in part to insufficient information of the initial beam distribution. This talk will describe work at the SNS Beam Test Facility to directly measure the 6D beam distribution. Full-and-direct 6D measurement has revealed hidden but physically significant dependence between the longitudinal distribution and transverse coordinates. This nonlinear correlation is driven by space charge and reproduced by self-consistent simulation of the RFQ. Omission of this interplane correlation, common when bunches are reconstructed from lower-dimensional measurements, degrades downstream predictions. This talk will also describe the novel diagnostics supporting this work. This includes ongoing improvements to efficiency of the 6D phase space measurement as well as recent achievement of six orders of dynamic range in 2D phase space.

Ruisard, Kiersten↗
DOE OSTI2026

Tailored Silicone Network Architecture for Ultimate Mechanical Reinforcement

Hydrosilylation cured silicone elastomers are subject to reaction inefficiency, leading to incomplete and non-uniform crosslink networks, restricting the potential of mechanical reinforcement. This work investigates pre-synthesized, functional PDMS architectures as additives to improve ultimate mechanical performance relative to conventional single-step curing. Three custom, functional structures were prepared: a partially crosslinked PDMS scaffold (Structure A), a bottle-brush PDMS (Structure B), and a star-shaped PDMS derived from an MQ resin (Structure C). Rheological characterization was used to identify the ultimate design space and proper stoichiometric ratio for Structure A, and confirm successful formation of all structures for suitable incorporation into a base silicone formulation at 30wt%. Mechanical tests indicated that all three structures increased in ultimate tensile strength relative to their single-step counterparts, with Structure A providing additional improvements to toughness (432 vs. 258 kJ/m3) and ultimate elongation (158 vs. 115%). Furthermore, Structure B remained very soft in the unfilled state, while Structure C provided hardness (23 vs. 18 Shore A) and stiffness (780 vs. 420 kPa Young’s modulus) increases. In silica filled systems, Structure A retained increased strength but reduced elongation, while Structure B indicated strong reinforcement in terms of strength, toughness, and stiffness. Thermal analysis on the cure profiles of these materials suggested that pre-formation of network architectures enable a more complete reaction than a single-step process (15.9 vs. 15.1 J/g). Ultimately, these results indicate that tailoring PDMS architecture before the final cure can improve ultimate mechanical properties via improved network development in silicone elastomers. Furthermore, this work offers a promising strategy for designing higher-performance, more tunable silicone formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Space–time reduced order model for large-scale linear dynamical systems with application to Boltzmann transport problems

A classical reduced order model for dynamical problems involves spatial reduction of the problem size. However, temporal reduction accompanied by the spatial reduction can further reduce the problem size without losing much accuracy, which results in a considerably more speed-up than the spatial reduction only. Recently, a novel space–time reduced order model for dynamical problems has been developed [17], where the space–time reduced order model shows an order of a hundred speed-up with a relative error of 10 –4 for small academic problems. However, in order for the method to be applicable to a large-scale problem, an efficient space–time reduced basis construction algorithm needs to be developed. Here we present the incremental space–time reduced basis construction algorithm. The incremental algorithm is fully parallel and scalable. Additionally, the block structure in the space–time reduced basis is exploited, which enables the avoidance of constructing the reduced space–time basis. These novel techniques are applied to a large-scale particle transport simulation with million and billion degrees of freedom. The numerical example shows that the algorithm is scalable and practical. Also, it achieves a tremendous speed-up, maintaining a good accuracy. Finally, error bounds for space-only and space–time reduced order models are derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ferromagnetic moment in the magnetoelectric antiferromagnet Co 4 ⁢Ta 2 ⁢O 9 : Evidence of the 𝑃⁢1 magnetic space group

Exploring ferromagnetic moments in magnetoelectric materials is of both fundamental and technological importance. It enables the control of the correlated state using an uncompensated moment. However, its material realization is challenging owing to its exclusive microscopic mechanisms. Here, we report a nearly isotropic ferromagnetic moment in the magnetoelectric antiferromagnet Co 4 ⁢Ta 2 ⁢O 9 , by performing dc and ac magnetic susceptibility, magnetization, and neutron diffraction measurements on identical single crystals. Combined with the group theory analysis, we demonstrate a 𝑃⁢1 magnetic space group. This implies that physical activities can occur along any crystallographic direction, which explains the unusual magnetoelectric property of Co 4⁢ Ta 2⁢ O 9 . The ground state is classified as the M-type altermagnet based on the magnetic point group. Our study provides essential information to resolve the debate on the magnetic ground state and understand the magnetoelectric properties of the related compound with the prospect of observing and examining the 𝑃⁢1 magnetic space group or ferromagnet in ferroelectrics.

Antiferromagnets↗
DOE OSTI2025

Large Anomalous and Topological Hall Effect and Nernst Effect in a Dirac Kagome Magnet Fe 3 Ge

Searching for Kagome magnets with novel magnetic and electronic properties has been attracting significant efforts recently. Here, the magnetic, electronic, and thermoelectric properties of Fe 3 Ge single crystals with Fe atoms forming a slightly distorted Kagome lattice are reported. It is shown that Fe 3 Ge exhibits a large anomalous Hall effect and anomalous Nernst effect. The observed anomalous transverse thermoelectric conductivity $|α^A_{xz}|$ reaches ≈4.6 A m −1 K −1 , which is larger than the conventional ferromagnets and most of the topological ferromagnets reported in literature. The first-principles calculations suggest that these exceptional transport properties are dominated by the intrinsic mechanism, which highlights the significant contribution of the Berry curvature of massive Dirac gaps in the momentum space. Additionally, a topological Hall resistivity of 0.9 µΩ cm and a topological Nernst coefficient of 1.2 µV K −1 are also observed, which are presumably ascribed to the Berry phase associated with the field-induced non-zero scalar spin chirality. These features highlight the synergic effects of the Berry phases in both momentum space and real space of Fe 3 Ge, which render it an excellent candidate for room-temperature thermoelectric applications based on transverse transport.

Kagome magnet↗
DOE OSTI2021

Time–connectivity superposition and the gel/glass duality of weak colloidal gels

Colloidal gels result from the aggregation of Brownian particles suspended in a solvent. Gelation is induced by attractive interactions between individual particles that drive the formation of clusters, which in turn aggregate to form a space-spanning structure. We study this process in aluminosilicate colloidal gels through time-resolved structural and mechanical spectroscopy. Using the time–connectivity superposition principle a series of rapidly acquired linear viscoelastic spectra, measured throughout the gelation process by applying an exponential chirp protocol, are rescaled onto a universal master curve that spans over eight orders of magnitude in reduced frequency. This analysis reveals that the underlying relaxation time spectrum of the colloidal gel is symmetric in time with power-law tails characterized by a single exponent that is set at the gel point. The microstructural mechanical network has a dual character; at short length scales and fast times it appears glassy, whereas at longer times and larger scales it is gel-like. These results can be captured by a simple three-parameter constitutive model and demonstrate that the microstructure of a mature colloidal gel bears the residual skeleton of the original sample-spanning network that is created at the gel point. Our conclusions are confirmed by applying the same technique to another well-known colloidal gel system composed of attractive silica nanoparticles. The results illustrate the power of the time–connectivity superposition principle for this class of soft glassy materials and provide a compact description for the dichotomous viscoelastic nature of weak colloidal gels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geological activity shapes the microbiome in deep-subsurface aquifers by advection

Subsurface environments host diverse microorganisms in fluid-filled fractures; however, little is known about how geological and hydrological processes shape the subterranean biosphere. Here, we sampled three flowing boreholes weekly for 10 mo in a 1478-m-deep fractured rock aquifer to study the role of fracture activity (defined as seismically or aseismically induced fracture aperture change) and advection on fluid-associated microbial community composition. We found that despite a largely stable deep-subsurface fluid microbiome, drastic community-level shifts occurred after events signifying physical changes in the permeable fracture network. The community-level shifts include the emergence of microbial families from undetected to over 50% relative abundance, as well as the replacement of the community in one borehole by the earlier community from a different borehole. Null-model analysis indicates that the observed spatial and temporal community turnover was primarily driven by stochastic processes (as opposed to deterministic processes). We, therefore, conclude that the observed community-level shifts resulted from the physical transport of distinct microbial communities from other fracture(s) that outpaced environmental selection. Given that geological activity is a major cause of fracture activity and that geological activity is ubiquitous across space and time on Earth, our findings suggest that advection induced by geological activity is a general mechanism shaping the microbial biogeography and diversity in deep-subsurface habitats across the globe.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Competing ionization and dissociation in the H 2 gerade system

A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$^+_2$ in the ungerade symmetry, is extended to describe the collision process in the gerade symmetry of H$_2$. In this symmetry, the ionization and dissociation processes are driven primarily by the direct, curve-crossing mechanism. The model is represented by a set of three coupled electronic channels in 2D, in the space of $\textit{s, p, d}$ partial waves of the colliding electron. In this work, we demonstrate that the Born-Oppenheimer properties of the H$_2$ molecule in the relevant range of internuclear distances can be described by such a model. The molecular rotational degrees of freedom are accounted for by the rotational frame transformation. The numerical solution of the model is discussed, and the resulting rovibrationally inelastic and dissociative recombination cross sections are compared with the available data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Compressive properties of silicone Bouligand structures

Abstract This article presents an examination of silicone, Bouligand lattices in compression. Appearing frequently in biological organisms and manufacturing design, Bouligand structures comprise layers of parallel strands or fibers oriented in a helical fashion. They can exhibit exceptional fracture resistance when composed of rigid or composite materials. The behavior of elastomeric Bouligand structures, however, is less well understood. Additively manufactured (AM) elastomeric lattices have applications in stress mitigation, medical devices, and soft robotics. This article demonstrates that Bouligand structures are a useful addition to the design space of AM elastomers. By adjusting the layer-rotation parameters, lattice stress can increase by more than 300% without altering the porosity. Additionally, we introduce path length metrics that help explain the observed relationship between layer rotation and compression response. Impact statement Additive manufacturing (AM) continues to push the boundary of manufacturable structures and enhance the ability to robustly design for specific properties and behaviors. The more we understand the design space of a novel AM microstructure, the greater its application range. In this article, we describe the mechanical behavior of helicoidal, elastomeric lattices and introduce path length metrics to help explain their stress response. We show that these structures can exhibit a large range of mechanical behaviors in compression, making them well suited for applications such as stress mitigation and impact absorption. Additionally, the path length metrics could become useful design tools and may be applicable to a larger set of cellular structures. These findings expand our ability to rapidly design materials with highly specific and customizable properties to meet the needs of modern engineering challenges. Graphical abstract

Van Meerbeek, I. M. (ORCID:000000021258132X)↗
DOE OSTI2025

Expanding the interlayer spacing of MXene through nanoarchitecture design

MXenes, a diverse class of two-dimensional transition metal carbides and nitrides with distinct surface chem istries, offer remarkable electrochemical and physicochemical properties. Yet, their performance can be hindered by the intrinsic restacking of layers, which restricts surface activity. This review outlines recent advances in interlayer spacing modulation strategies designed to overcome this limitation. A wide range of guest spe cies–including mono- and polyatomic ions, small molecules, low-dimensional nanomaterials, and polymers–are discussed with respect to their intercalation mechanisms, structural effects, and capacity to introduce functional enhancements. These intercalating species interact with MXene via electrostatic forces, hydrogen bonding, redox reactions, or covalent linkages, resulting in stable, expanded nanoarchitectures. The influence of expanded spacing on capacitive behavior is briefly highlighted to illustrate its practical relevance. Although Ti 3 C 2 T x is currently the most extensively investigated MXene, applying these interlayer engineering strategies to other MXene compositions will be essential for accessing a wider range of properties and functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A retrospective review of von Neumann’s analysis of hidden variables in quantum mechanics

This article reviews the history of J. von Neumann’s analysis of hidden variables in quantum mechanics and the subsequent analysis by others. In his book The Mathematical Foundations of Quantum Mechanics , published in 1932, von Neumann performed an analysis of the consequences of introducing hidden parameters (hidden variables) into quantum mechanics. He arrived at two principal conclusions: first, hidden variables cannot be incorporated into the existing theory of quantum mechanics without major modifications, and second, if they did exist, the theory would have already failed in situations where it has been successfully applied. This analysis has been taken as an “incorrect proof” against the existence of hidden variables, possibly due to a mistranslation of the German word prufen . von Neumann’s so-called proof isn’t even wrong as such a proof does not exist, but it is an examination of the limitations imposed by internal consistency of the Hilbert space formulation of the theory. One of the earliest attempts to eliminate uncertainty, by D. Bohm, requires a major modification of quantum mechanics (observables are not represented by Hermitian operators), which supports von Neumann’s first principal conclusion. However, testing the Bohm theory requires constructing a physically impossible initial state. As such, the theory has no experimental consequences, so W. Pauli referred to it as an “uncashable check”. As there are no observable consequences, the Bohm theory is possibly a counterexample to von Neumann’s second conclusion that hidden variables in particular would have already led to a failure of the theory.

density matrix↗
DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Celestial operator product expansions and w 1+∞ symmetry for all spins

The operator product expansion of massless celestial primary operators of arbitrary spin is investigated. Poincaré symmetry is found to imply a set of recursion relations on the operator product expansion coefficients of the leading singular terms at tree-level in a holomorphic limit. The symmetry constraints are solved by an Euler beta function with arguments that depend simply on the right-moving conformal weights of the operators in the product. These symmetry-derived coefficients are shown not only to match precisely those arising from momentum-space tree-level collinear limits, but also to obey an infinite number of additional symmetry transformations that respect the algebra of w 1+∞ . In tree-level minimally-coupled gravitational theories, celestial currents are constructed from light transforms of conformally soft gravitons and found to generate the action of w 1+∞ on arbitrary massless celestial primaries. Results include operator product expansion coefficients for fermions as well as those arising from higher-derivative non-minimal couplings of gluons and gravitons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

OSSOS. XXI. Collision Probabilities in the Edgeworth–Kuiper Belt

Here, we present results on the intrinsic collision probabilities, P {sub I}, and range of collision speeds, V {sub I}, as a function of the heliocentric distance, r, in the trans-Neptunian region. The collision speed is one of the parameters that serves as a proxy for a collisional outcome (e.g., disruption and scattering of fragments, or formation of a crater, as both processes are related to the impact energy). We utilize an improved and debiased model of the trans-Neptunian object (TNO) region from the “Outer Solar System Origins Survey” (OSSOS). It provides a well-defined model of TNO orbital distribution, based on multiple opposition observations of more than 1000 bodies. We compute collisional probabilities for the OSSOS models of the main classical, resonant, detached+outer, and scattering TNO populations. The intrinsic collision probabilities and collision speeds are computed using Öpik’s approach, as revised and modified by Wetherill for noncircular and inclined orbits. The calculations are carried out for each of the dynamical TNO groups, allowing for inter-population collisions as well as collisions within each TNO population, resulting in 28 combinations in total. Our results indicate that collisions in the trans-Neptunian region are possible over a wide range in (r, V {sub I}) phase space. Although collisions are calculated to happen within r ∼ 20–200 au and V {sub I} ∼ 0.1 km s{sup −1} to as high as V {sub I} ∼ 9 km s{sup −1}, most of the collisions are likely to happen at low relative velocities V {sub I} < 1 km s{sup −1} and are dominated by the main classical belt.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗