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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cryogen-free modular scanning tunneling microscope operating at 4-K in high magnetic field on a compact ultra-high vacuum platform

One of the daunting challenges in modern low temperature scanning tunneling microscopy (STM) is the difficulty of combining atomic resolution with cryogen-free cooling. Further functionality needs, such as ultra-high vacuum (UHV), high magnetic field (HF), and compatibility with μm-sized samples, pose additional challenges to an already ambitious build. We present the design, construction, and performance of a cryogen-free, UHV, low temperature, and high magnetic field system for modular STM operation. An internal vibration isolator reduces vibrations in this system, allowing for atomic resolution STM imaging while maintaining a low base temperature of ∼4 K and magnetic fields up to 9 T. Samples and tips can be conditioned in situ utilizing a heating stage, an ion sputtering gun, an e-beam evaporator, a tip treater, and sample exfoliation. In situ sample and tip exchange and alignment are performed in a connected UHV room temperature stage with optical access. Multisite operation without breaking vacuum is enabled by a unique quick-connect STM head design. A novel low-profile vertical transfer mechanism permits transferring the STM between room temperature and the low temperature cryostat.

Instruments & Instrumentation↗
DOE OSTI2024

Magnetometry in a diamond anvil cell using nitrogen vacancy centers in a nanodiamond ensemble

The emerging field of optical magnetometry utilizing negative-charged nitrogen vacancy (NV – ) centers provides a highly sensitive lab bench technique for spatially resolved physical property measurements. Their implementation in high pressure diamond anvil cell (DAC) environments will become common as other techniques are often limited due to the spatial constraints of the sample chamber. Apparatus and techniques are described here permitting for more general use of magnetic field measurements inside a DAC using continuous wave optical detected magnetic resonance in NV – centers in a layer of nanodiamonds. A microstrip antenna delivers a uniform microwave field to the DAC and is compatible with simple metal gaskets, and the sensor layer of deposited nanodiamonds allows for simple determination of the magnetic field magnitude for B in the 1–100 G range. The ferromagnetic transition in iron at 18 GPa is measured with the apparatus, along with its hysteretic response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electric field sensitivity of molecular color centers

Molecular color centers with S=1 ground states are promising candidates for quantum sensing of electric fields. These molecules have an electronic structure similar to solid state color centers, but they allow for processing modalities that permit direct interfacing with an analyte. Currently, it is unknown how sensitive these molecules are to electric fields and what molecular properties affect their sensitivity. We perform density functional theory calculations to understand the impact of electric fields on the electronic structure of five nominally tetrahedral molecular color centers exhibiting variable transition metal chemistry and ligand densities. We then extract the Stark parameters from each of these molecules and compare them to molecular properties such as the dipole moment and inner shell stiffness and find that the dipole moment of the molecule largely governs sensitivity. We predict that polar heteroleptic molecules may have electric field sensitivities comparable to solid state color centers such as nitrogen-vacancy centers in diamond.

Physics↗
DOE OSTI2024

Fermionic mean-field theory as a tool for studying spin Hamiltonians

The Jordan–Wigner transformation permits one to convert spin 1/2 operators into spinless fermion ones, or vice versa. In some cases, it transforms an interacting spin Hamiltonian into a noninteracting fermionic one, which is exactly solved at the mean-field level. Even when the resulting fermionic Hamiltonian is interacting, its mean-field solution can provide surprisingly accurate energies and correlation functions. Furthermore, Jordan–Wigner is, however, only one possible means of interconverting spin and fermionic degrees of freedom. Here, we apply several such techniques to the XXZ and J 1 –J 2 Heisenberg models, as well as to the pairing or reduced Bardeen–Cooper–Schrieffer Hamiltonian, with the aim of discovering which of these mappings is most useful in applying fermionic mean-field theory to the study of spin Hamiltonians.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase-field modeling of aging-induced microstructure evolution in pentaerythritol tetranitrate thin films and ramifications for shock initiation

Aging of energetic materials may change performance and affect their safety and reliability, but the relationship between microstructure changes induced by aging and consequent performance changes has not been fully established. This work presents results of phase-field method simulations used to model microstructure evolution of vapor-deposited pentaerythritol tetranitrate (PETN) thin films. Simulated aging is shown to induce grain coarsening and substantial changes of the configuration of porosity in the film: Specifically, we show that porosity tends to concentrate in large pores to a greater degree in aged films, a state that is arrived at by closure or consolidation of small pores. To evaluate the performance of the as-deposited and aged films, we perform two-dimensional hydrocode flyer-film impact simulations that incorporate the phase-field output microstructures directly, permitting us to connect features therein to changes in reactivity, a key metric of energy output for shock initiation. The results demonstrate that declining sensitivity obtained for the simulated aged films can be correlated with the loss of fine-structured pores relatively early in the aging process, while long-term microstructure evolution that gradually alters the shape of large, branching pores is less impactful. Finally, we discuss commonalities and discrepancies between our simulation results and high-throughput initiation experiments on shock initiation of aged PETN thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Semi-implicit continuum kinetic modeling of weakly collisional parallel transport in a magnetic mirror

We present implicit-explicit (IMEX) kinetic simulations of weakly collisional parallel plasma transport in magnetic mirror configurations using the continuum code COGENT. The numerical scheme employs a Jacobian-free Newton–Krylov method with algebraic multigrid preconditioning to overcome the severe time step limitations imposed by strong mirror forces in fully explicit schemes. Applied to parameters relevant to the Wisconsin HTS Axisymmetric Mirror experiment, the IMEX approach enables time steps up to 2.5×10 4 times larger than those permitted by explicit methods, resulting in a 2500× speedup in 1D–2V simulations of parallel transport with kinetic ions and Boltzmann electrons. Additionally, a reduced bounce-averaged model for a square mirror is implemented to support the computationally intensive fully kinetic simulations. The bounce-averaged formulation is used to evaluate the numerical convergence of the velocity-space discretization algorithms and to assess the role of the collision model by comparing simulations employing the nonlinear Fokker–Planck and the simplified Lenard–Bernstein–Dougherty collision operators.

Collision theories↗
DOE OSTI2026

Origins of anisotropic linear magnetoresistance with isotropic mobility in Cd 3 As 2 films on GaAs$[110]$

Thin film synthesis allows for the potential to orient crystals in different orientations, permitting measurement of orientation-dependent material aspects such as band structures and transport anisotropy. Here, Dirac semimetal Cd 3 As 2 films are epitaxially grown on GaAs$[110]$ substrates, which has a $[001]$ orientation in-plane. Films contain domains of two different c-axis orientations resulting from an aligned a-axis in-plane. Magnetoresistance measurements performed along both $[1\bar{1}0]$ and $[001]$ substrate directions reveal similar mobility and carrier concentration, but much larger magnetoresistance along the $[001]$ direction, which can be explained by the guiding center diffusion model as arising from anisotropic disorder and different atomic spacings.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Adjustable collimation for dark-field proton radiography contrast enhancement

A dark-field imaging condition established through pre- and post-object beam collimation has been tested for a variety of different settings at the proton radiography facility (pRad) at Los Alamos National Laboratory. This technique facilitates imaging of thin samples and materials with small areal density changes with 800 MeV protons that would otherwise appear nearly transparent for high energy protons. In the configuration that was examined, the pre-object (upstream) collimator is utilized to remove protons with large scattering angles prior to the target object. The post-object collimation entails a combination of a conventional collimator, which eliminates protons with large scattering angles after target interaction, and an inverse collimator. The inverse collimator removes unscattered protons traveling on the beam axis and those with smaller scattering angles up to a desired angle. This establishes a dark-field condition by permitting solely protons that exhibit scattering angles from target interaction within a designated range to contribute to the image. This study explores the potential of combining different sized collimators for pre- and post-object collimation. The objective is to optimize contrast for a range of samples with minimal areal density variations. A series of dark-field conditions are explored employing a remote-controlled collimator wheel and the contrast-to-noise ratio, spatial resolution, and proton transmission are compared for those combinations. It is found that the contrast-to-noise ratio can be substantially enhanced for thin samples and low areal density objects, thereby facilitating capturing high-contrast images of objects that were previously invisible to high energy protons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

High-resolution bandpass x-ray imaging with crystal reflectors: Overcoming geometric aberrations

The imaging problem of a specular reflector is revisited. Retaining terms through the second order in the reflector surface expansion, we derive the form of the aberration-limiting aperture for arbitrary magnification, assuming no bandwidth limitations. A permissible relative aperture size of the reflector is limited by a set relative aberration tolerance and scales with the tangent of the central glancing angle of incidence. These limiting aberrations become practically insignificant near backscattering. The results extend to x-ray diffracting crystals in symmetric Bragg geometry shaped as an ellipsoid of revolution. This geometry permits polychromatic imaging for hard x-rays over a bandwidth defined by the accepted range of Bragg angles, thereby suppressing aberrations of higher orders. We assess ellipsoidal crystal imagers using ray tracing simulations for two high-magnification designs with Bragg angles far from and close to backscattering. Finally, in both cases, the ellipsoidal crystals produce images of higher quality compared to those formed by equivalent toroidal crystal imagers.

Bragg reflection↗
DOE OSTI2026

A tetrahedral probe constellation approach for measuring canonical momentum in self-organized laboratory plasma

To examine momentum redistribution processes and study generalized helicities during plasma relaxation in Madison Symmetric Torus, MST, reversed field pinch plasma, a new probe is being tested to measure the full 3D plasma ion flow and magnetic field vectors at four spatial locations arranged in a tetrahedral shape reminiscent of a satellite measurement constellation. These measurements permit calculation of ∇ x $\vec{u}$ and canonical momentum, where $\vec{u}$ is the plasma ion flow vector. The probe consists of four probe heads arranged in a tetrahedral pattern, with an overall probe diameter of ∼31.75 mm. The probe head diameter is ∼1.0 cm, which is of the order of the ion Larmor radius. Each head has four molybdenum electrodes, also arranged in tetrahedral geometry, which are biased relative to a common return electrode, using four power supplies (one for each head), to measure the local ion flow. Additionally, each head has three orthogonal magnetic pickup coils within it to measure equilibrium and fluctuating magnetic fields.

Physics - Plasma physics↗
DOE OSTI2024

Extreme elevational migration spurred cryptic speciation in giant hummingbirds

The ecoevolutionary drivers of species niche expansion or contraction are critical for biodiversity but challenging to infer. Niche expansion may be promoted by local adaptation or constrained by physiological performance trade-offs. For birds, evolutionary shifts in migratory behavior permit the broadening of the climatic niche by expansion into varied, seasonal environments. Broader niches can be short-lived if diversifying selection and geography promote speciation and niche subdivision across climatic gradients. To illuminate niche breadth dynamics, we can ask how “outlier” species defy constraints. Of the 363 hummingbird species, the giant hummingbird (Patagona gigas) has the broadest climatic niche by a large margin. To test the roles of migratory behavior, performance trade-offs, and genetic structure in maintaining its exceptional niche breadth, we studied its movements, respiratory traits, and population genomics. Satellite and light-level geolocator tracks revealed an >8,300-km loop migration over the Central Andean Plateau. This migration included a 3-wk, ~4,100-m ascent punctuated by upward bursts and pauses, resembling the acclimatization routines of human mountain climbers, and accompanied by surging blood-hemoglobin concentrations. Extreme migration was accompanied by deep genomic divergence from high-elevation resident populations, with decisive postzygotic barriers to gene flow. The two forms occur side-by-side but differ almost imperceptibly in size, plumage, and respiratory traits. The high-elevation resident taxon is the world’s largest hummingbird, a previously undiscovered species that we describe and name here. The giant hummingbirds demonstrate evolutionary limits on niche breadth: when the ancestral niche expanded due to evolution (or loss) of an extreme migratory behavior, speciation followed.

Science & Technology - Other Topics↗
DOE OSTI2024

Supramolecular assembly of polycation/mRNA nanoparticles and in vivo monocyte programming

Size-dependent phagocytosis is a well-characterized phenomenon in monocytes and macrophages. However, this size effect for preferential gene delivery to these important cell targets has not been fully exploited because commonly adopted stabilization methods for electrostatically complexed nucleic acid nanoparticles, such as PEGylation and charge repulsion, typically arrest the vehicle size below 200 nm. Here, we bridge the technical gap in scalable synthesis of larger submicron gene delivery vehicles by electrostatic self-assembly of charged nanoparticles, facilitated by a polymer structurally designed to modulate internanoparticle Coulombic and van der Waals forces. Specifically, our strategy permits controlled assembly of small poly(β-amino ester)/messenger ribonucleic acid (mRNA) nanoparticles into particles with a size that is kinetically tunable between 200 and 1,000 nm with high colloidal stability in physiological media. We found that assembled particles with an average size of 400 nm safely and most efficiently transfect monocytes following intravenous administration and mediate their differentiation into macrophages in the periphery. When a CpG adjuvant is co-loaded into the particles with an antigen mRNA, the monocytes differentiate into inflammatory dendritic cells and prime adaptive anticancer immunity in the tumor-draining lymph node. This platform technology offers a unique ligand-independent, particle-size-mediated strategy for preferential mRNA delivery and enables therapeutic paradigmsviamonocyte programming.

Science & Technology - Other Topics↗
DOE OSTI2024

Stochastic machine learning via sigma profiles to build a digital chemical space

This work establishes a different paradigm on digital molecular spaces and their efficient navigation by exploiting sigma profiles. To do so, the remarkable capability of Gaussian processes (GPs), a type of stochastic machine learning model, to correlate and predict physicochemical properties from sigma profiles is demonstrated, outperforming state-of-the-art neural networks previously published. The amount of chemical information encoded in sigma profiles eases the learning burden of machine learning models, permitting the training of GPs on small datasets which, due to their negligible computational cost and ease of implementation, are ideal models to be combined with optimization tools such as gradient search or Bayesian optimization (BO). Gradient search is used to efficiently navigate the sigma profile digital space, quickly converging to local extrema of target physicochemical properties. While this requires the availability of pretrained GP models on existing datasets, such limitations are eliminated with the implementation of BO, which can find global extrema with a limited number of iterations. A remarkable example of this is that of BO toward boiling temperature optimization. Holding no knowledge of chemistry except for the sigma profile and boiling temperature of carbon monoxide (the worst possible initial guess), BO finds the global maximum of the available boiling temperature dataset (over 1,000 molecules encompassing more than 40 families of organic and inorganic compounds) in just 15 iterations (i.e., 15 property measurements), cementing sigma profiles as a powerful digital chemical space for molecular optimization and discovery, particularly when little to no experimental data is initially available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High-Fidelity Multiphysics Modeling of a Heat Pipe Microreactor Using BlueCrab

Researchers who are actively developing nuclear microreactors are planning to employ innovative designs and features using traditional commercial modeling tools that may be inadequate for their design and licensing activities. The codes developed under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provide flexibility in terms of geometry modeling and multiphysics coupling and are particularly well suited for modeling novel microreactor concepts. To test the maturity of these codes, this paper introduces a conceptual heat pipe microreactor (HP-MR) designed to gather various technologies of interest to microreactor developers such as control drums, heat pipes, and hydride moderators. Here, the objective of this effort is to demonstrate NEAMS tools capability to perform high-fidelity multiphysics simulations, using coupled neutronics (via the Griffin code), heat conduction (via the BISON code), heat pipe modeling (via the Sockeye code), and hydrogen redistribution in hydride metal moderator (via the SWIFT code). Codes are coupled in-memory through the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which permits flexible multiphysics data transfer schemes. The analysis confirmed two key aspects of the HP-MR concept: (1) its ability to follow the power load requested from the heat pipe and (2) its ability to avoid heat pipe cascading failure unless designed with high power close to operating failure limits of its heat pipes. The developed computational model was distributed publicly on the Virtual Test Bed for training purposes to accelerate adoption by industry and to provide a high-fidelity multiphysics solution for benchmarking against other tools. Additional multiphysics analyses including other transients and coupled physics were identified as necessary future work, together with a focus on validating multiphysics behavior against experiments.

Microreactor↗
DOE OSTI2025

Challenges and Opportunities Specific to Microreactors: Compact and Light-Weight Shielding During Operation and Transportation

The problem of designing a shield for a mobile microreactor has been addressed. The principal challenges encountered in this endeavor are the dual goals of increasing radiation protection and decreasing weight. It is recognized that these two goals are contradictory. Increasing shielding naturally increases weight. Conversely, decreasing weight naturally calls for decreasing material inventory, including possibly decreasing shield mass. The operational and regulatory drivers for shielding and transportation constraints are identified and summarized. The main constraints pertain to volume, mass, radiation dose, material feasibility and availability, and decommissioning expectations. The latter are limits on residual contamination and dose rates after the reactor is removed. Progress toward solving the challenge of shielding a transportable microreactor is made by considering a tungsten tetraboride (WB4) shell surrounding the reactor vessel. The shield and a generic microreactor were modeled using the MCNP code. It was determined that the presence of a 16-cm-thick WB4 shield reduces the dose equivalent rate during operations to 3.6 mrem/h just outside of a concrete vault and dome and soil berm surrounding the reactor, which is very near the occupational dose rate limits. Without the WB4 layer, the dose rate at the same location outside the berm would be 120 mrem/h. Most importantly, the presence of the WB4 shield substantially protects the surrounding concrete and soil from activation, thus decreasing the duration of administrative control for the site following removal of the reactor from 16 to 3.4 years. At that point, the site may be decommissioned and returned to unrestricted public access. A limitation on the incorporation of a WB4 shield as an intrinsic component of a microreactor is that it results in a design that is transportable only by using the largest road conveyances and that the load would require special permits for transit through the U.S. highway system. New directions for further improvements and possibly more effective solutions to the shielding problem of a mobile microreactor are discussed in the conclusion section.

Microreactor↗
DOE OSTI2026

Application of Fuel Depletion Chain Simplification to Experiment Analysis in the Advanced Test Reactor

An irradiation experiment analysis can be informed by high-fidelity reactor engineering depletion results, but this comes at a computational cost. Applying depletion chain simplification to the advanced test reactor driver fuel before performing experiment depletions permits their programmatic parameters to be calculated faster, with a small penalty to accuracy. Here, this work contrasts the results of two irradiation experiments with different neutronic characteristics. Overall, the simplified nuclide library produced using a simple one-group microscopic cross-section library for a pressurized water reactor in the depletion chain simplification process performed comparably in terms of accuracy and runtime to the simplified nuclide library produced using a three-group microscopic cross-section library generated specifically for the advanced test reactor experiments being modeled. This is attributed to the additional nuclides and transmutation pathways preserved in the one-group cross-section library, which has data for 297 nuclides, compared to the three-group cross-section library, which has data for 217 nuclides. This indicates that a cross-section library with more nuclides is better than a cross-section library with fewer nuclides for the depletion chain simplification process, even if the cross-section library with fewer nuclides better represents the flux spectrum of the system being considered.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Effective field theories for collective excitations of atomic nuclei

Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes—rotations, pairing rotations, and vibrations—are separated in energy from non-collective excitations, making it possible to describe them in the framework of effective field theory. Rotations and pairing rotations are the remnants of Nambu–Goldstone modes from the emergent breaking of rotational symmetry and phase symmetries in finite deformed and finite superfluid nuclei, respectively. The symmetry breaking severely constrains the structure of low-energy Lagrangians and thereby clarifies what is essential and simplifies the description. The approach via effective field theories exposes the essence of nuclear collective excitations and is defined with a breakdown scale in mind. This permits one to make systematic improvements and to estimate and quantify uncertainties. Effective field theories of collective excitations have been used to compute spectra, transition rates, and other matrix elements of interest. In particular, predictions of the nuclear matrix element for neutrinoless double beta decay then come with quantified uncertainties. This review summarizes these results and also compares the approach via effective field theories to well-known models and ab initio computations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Transport Barriers in magnetized plasmas- general theory with dynamical constraints

Abstract A fundamental dynamical constraint—that fluctuation induced charge-weighted particle flux must vanish- can prevent instabilities from accessing the free energy in the strong gradients characteristic of Transport Barriers (TBs). Density gradients, when large enough, lead to a violation of the constraint and hence preclude unstable modes and turbulent transport. This mechanism, then, broadens the class of configurations (in magnetized plasmas) where these high confinement states can be formed and sustained. The need for velocity shear, the conventional agent for TB formation, is obviated. The most important ramifications of the constraint is to permit a charting out of the domains conducive to TB formation and hence to optimally confined fusion worthy states; the detailed investigation is conducted through new analytic methods and extensive gyrokinetic simulations.

Physics↗