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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization

Stilbenes are a class of organic compounds with broad-ranging pharmaceutical and agricultural applications, which are typically isolated and purified through recrystallization. We are motivated by reducing experimental waste and optimizing yield via developing predictive simulations for processing-dependent crystal morphologies. Using resveratrol as a model stilbene system, we have developed an approach for simulating crystallization with molecular resolution using on-lattice kinetic Monte Carlo. In this work, we highlight modifications to the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) software package, which were essential to this application. Key enhancements include the incorporation of non-orthogonal cell shapes and monomer anisotropy approximations using bound hard spheres. This new SPPARKS application has been applied to resveratrol with attachment energy libraries obtained from density functional theory, resulting in excellent agreement with experimental morphology prediction.

crystallization↗
DOE OSTI2026

Broad frequency tuning of a Nb$_{3}$Sn superconducting microwave cavity for dark matter searches

We demonstrate a novel broad-frequency tuning mechanism for superconducting microwave cavities designed for dark matter searches. Using a Nb$_3$Sn-coated cigar-shaped cavity operating at approximately 9 GHz, we achieve continuous frequency tuning exceeding 1 GHz by mechanically separating the two cavity halves: a "tuning-by-opening" technique. Finite-element method simulations predict that radiative losses do not degrade the quality factor even for large openings, as a closed cavity with an intrinsic quality factor of $10^7$ maintains this value for apertures up to 9 mm, corresponding to a tuning range from 9.0 to 7.5 GHz. Experimental validation using both copper ring spacers and a continuous sliding mechanism confirms $Q_0$ values exceeding the dark matter quality factor across the entire explored frequency range, despite mechanical imperfections and film non-uniformities. This tuning approach avoids inserting elements into the resonant volume, making it particularly suitable for high-Q superconducting cavities in axion haloscope experiments and readily applicable to REBCO-based implementations capable of operating in multi-tesla magnetic fields.

Maiello, D. [Padua U.; INFN, Padua] (ORCID:0009000↗
DOE OSTI2022

Deterministic and Monte Carlo Nuclear Data Adjustment Methods [Slides]

For the Bayesian Monte Carlo methodology, a need to understand convergence of the posterior moments as a function of the number of parameter realizations is required. In high-dimensional systems, it can be very costly to sample entire parameter space and perform functional evaluation for every realization. Bayesian Monte Carlo allows one to relax the GLLS approximations of model linearity and prior/posterior PDF shape. The Bayesian Stochastic Collocation Method is a deterministic approach to “sample” the parameter space. It allows one to relax the GLLS approximations of model linearity and posterior PDF shape. Higher-order posterior moments (i.e., skewness, kurtosis, etc.) can be studied through polynomial expansion. Tensor product quadrature scales poorly and can use sparse grid quadrature methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A vortex sheet based analytical model of the curled wake behind yawed wind turbines

Motivated by the need for compact descriptions of the evolution of non-classical wakes behind yawed wind turbines, we develop an analytical model to predict the shape of curled wakes. Interest in such modelling arises due to the potential of wake steering as a strategy for mitigating power reduction and unsteady loading of downstream turbines in wind farms. We first estimate the distribution of the shed vorticity at the wake edge due to both yaw offset and rotating blades. By considering the wake edge as an ideally thin vortex sheet, we describe its evolution in time moving with the flow. Vortex sheet equations are solved using a power series expansion method, and an approximate solution for the wake shape is obtained. The vortex sheet time evolution is then mapped into a spatial evolution by using a convection velocity. Apart from the wake shape, the lateral deflection of the wake including ground effects is modelled. Our results show that there exists a universal solution for the shape of curled wakes if suitable dimensionless variables are employed. For the case of turbulent boundary layer inflow, the decay of vortex sheet circulation due to turbulent diffusion is included. Finally, we modify the Gaussian wake model by incorporating the predicted shape and deflection of the curled wake, so that we can calculate the wake profiles behind yawed turbines. Model predictions are validated against large-eddy simulations and laboratory experiments for turbines with various operating conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Measuring scale-dependent shape anisotropy by coarse-graining: Application to inhomogeneous Rayleigh-Taylor turbulence

Here, we generalize the “filtering spectrum” to probe scales along different directions by spatial coarse-graining. This multidimensional filtering spectrum quantifies the spectral content of flows that are not necessarily homogeneous. From multidimensional spectral information, we propose a simple metric for shape anisotropy at various scales. The method is applied to simulations of two-dimensional (2D) and 3D Rayleigh-Taylor (RT) turbulence, which is inhomogeneous and anisotropic. We show that 3D RT has clear shape anisotropy at large scales with approximately 4:3 vertical to horizontal aspect ratio but tends toward isotropy at small scales as expected. In sharp contrast, we find that RT in 2D simulations, which are still the main modeling framework for many applications, is isotropic at large scales and its shape anisotropy increases at smaller scales where structures tend to be horizontally elongated. While this may be surprising, it is consistent with recent results that large-scale isotropy in 2D RT is due to the generation of a large-scale overturning circulation via an upscale cascade, while small-scale anisotropy is due to the stable stratification resultant from such overturning and the inefficient mixing in 2D.

42 ENGINEERING↗
DOE OSTI2024

Minimal production of prompt gravitational waves during reheating

The inflationary reheating phase begins when accelerated expansion ends. As all Standard Model particles are coupled to gravity, gravitational interactions will lead to particle production. This includes the thermal bath, dark matter, and gravitational radiation. Here, we compute the spectrum of gravitational waves from the inflaton condensate during the initial phase of reheating. As particular examples of inflation, we consider the Starobinsky model and T models, all of which are in good phenomenological agreement with cosmic microwave background anisotropy measurements. The T models are distinguished by the shape of the potential about its minimum and can be approximated by V ∼ ϕ k , where ϕ is the inflaton. Interestingly, the shape of the gravitational wave spectrum (when observed) can be used to distinguish among the models considered. As we show, the Starobinsky model and T models with k = 2 , provide very different spectra when compared to models with k = 4 or k > 4 . Observation of multiple harmonics in the spectrum can be interpreted as a direct measurement of the inflaton mass. Furthermore, the cutoff in frequency can be used to determine the reheating temperature. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Demonstration of low-mode shape control in indirect-drive double shell implosions at the NIF

Double shell inertial confinement fusion is a concept for achieving robust thermonuclear burn that uses dense metal shells to compress deuterium-tritium (DT) fuel to fusion conditions. Double shell implosions are typically indirectly driven and involve a target that consists of a low-Z ablator, a foam layer, and a high-Z pusher surrounding the DT fuel. The goal of the campaign is to achieve a volumetric burn as radiation losses from the DT fuel are trapped by the opaque high-Z shell. The overall performance of double shell implosions relies on the efficient collisional transfer of kinetic energy between layers. The efficiency of this transfer (and therefore the overall performance of a given implosion) is degraded by the presence of low-mode asymmetries. P2 asymmetries are often observed in spatially resolved 2D radiographs of nominal double shell implosions. This work discusses three such experiments: one with an oblate P2 asymmetry, one with a prolate P2 asymmetry, and one with an approximate spherical symmetry. After performing a shape analysis of the oblate and prolate implosions to quantify asymmetries, these experimental results were compared with the results of hydrodynamic simulations for the two experiments. Differences between the experiment and simulation were then used to design an approximately spherical implosion by altering the incident laser cone fraction. Radiographs from the experiment that implemented the modified cone fraction show evidence of an implosion that is approximately spherical until bang time. This design is intended to serve as a point design for future studies that will seek to optimize various aspects of the double shell target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Fantômas unconfined: global QCD fits with Bézier parameterizations

Fantômas is a C++ toolkit for exploring the parametrization dependence of parton distribution functions (PDFs) and other correlator functions in quantum chromodynamics (QCD). Fantômas facilitates the generation of adaptable polynomial parametrizations for PDFs, called metamorphs, to find best-fit PDF solutions and quantify the epistemic uncertainty associated with the parametrizations during their fitting. The method employs Bézier curves as universal approximators for a variety of PDF shapes. Integrated into the xFitter framework for the global QCD analysis, Fantômas provides a foundation for general models of PDFs, while reducing the computational time compared to the approaches utilizing traditional polynomial parametrizations as well as providing an interpretable alternative to neural-network-based models. This paper outlines the structure and practical usage of the Fantômas toolkit, including its inputs, outputs, and implementation within xFitter. It also provides a practical example of using Fantômas for uncertainty quantification as well as the combination of PDF fits into a single ensemble.

Bézier curves↗
DOE OSTI2025

Direct ink writing of shear exfoliated two-dimensional nanomaterial- elastomeric multifunctional nanocomposite

Direct ink writing (DIW) of polymer nanocomposites with high loadings of two-dimensional (2D) nanofillers (graphene and hexagonal boron nitride (hBN)) is challenging because of potential clogging, use of hazardous solvents, and agglomeration. Here, in this work, a shear exfoliation and sieving method to prepare DIW ink with high loading of nanofillers produced from low-cost bulk layered materials such as graphite and bulk hBN powder for successful DIW printing without the use of any solvents, binders, or plasticizers. The single-step exfoliation technique resulted in a composite with substantial layer reduction along the c-axis, as confirmed by SEM, TEM, XRD, and Raman analysis. Incorporating exfoliated graphene (40 wt%) increased viscosity by ∼6 orders of magnitude due to enhanced particle–matrix interactions, leading to pronounced yield stress behavior and a yield stress of approximately 1598 Pa, which enabled excellent shape retention during extrusion. Using the DIW technique, porous structures such as desalination membranes, self-sensing bone scaffolds, thermal management coating, and serpentine strain sensors were fabricated. When tested in a direct contact membrane distillation setup, the fabricated membrane demonstrated a promising permeate flux of 21.85 Lm −2 h −1 and a salt rejection of 74.3 %. The fabricated serpentine sensor exhibited stable signal variations under cyclic tensile loading, with a working range of 0–200 % strain and a maximum gauge factor of 43,735. A cell culture test using the printed bone scaffold demonstrated promising cell attachment and proliferation. The DIW printed hBN nanocomposite exhibited reversible shape change under heat, demonstrating potential 4D printing capability and efficient thermal management when exposed to high heat or flame.

Desalination↗
DOE OSTI2025

Structural Characterization of the Platinum Nanoparticle Hydrogen-Evolving Catalyst Assembled on Photosystem I by Light-Driven Chemistry

Directed assembly of abiotic catalysts onto biological redox protein frameworks is of interest as an approach for the synthesis of biohybrid catalysts that combine features of both synthetic and biological materials. In this report, we provide a multiscale characterization of the platinum nanoparticle (NP) hydrogen-evolving catalysts that are assembled by light-driven reductive precipitation of platinum from an aqueous salt solution onto the photosystem I protein (PSI), isolated from cyanobacteria as trimeric PSI. The resulting PSI-NP assemblies were analyzed using a combination of X-ray energy-dispersive spectroscopy (XEDS), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), small-angle X-ray scattering (SAXS), and high-energy X-ray scattering with atomic pair distribution function (PDF) analyses. The results show that the PSI-supported NPs are approximately 1.8 nm diameter disk-shaped particles that assemble at discrete sites with 145 Å separation. This separation is too large to be consistent with NP nucleation and growth at a site adjacent to the F B cofactor site. Instead, we suggest a mechanism for NP growth at hydrophobic sites on the PSI stromal surface. The NPs photoreductively assembled on the PSI stromal surface are found to be analogous to the nanostructures produced by successive cycles of atomic layer deposition (ALD) of platinum onto 40 nm porous anodic alumina oxide supports, although the mechanisms for nucleation appear to differ. In conclusion, this work establishes a foundation for the investigation of the reductive assembly of abiotic metal catalysts at sites connected to photochemically reducing equivalent production in PSI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Asymptotically Compatible Reproducing Kernel Collocation and Meshfree Integration for Nonlocal Diffusion

Reproducing kernel (RK) approximations are meshfree methods that construct shape functions from sets of scattered data. We present an asymptotically compatible (AC) RK collocation method for nonlocal diffusion models with Dirichlet boundary condition. The numerical scheme is shown to be convergent to both nonlocal diffusion and its corresponding local limit as nonlocal interaction vanishes. The analysis is carried out on a special family of rectilinear Cartesian grids for a linear RK method with designed kernel support. The key idea for the stability of the RK collocation scheme is to compare the collocation scheme with the standard Galerkin scheme, which is stable. In addition, assembling the stiffness matrix of the nonlocal problem requires costly computational resources because high-order Gaussian quadrature is necessary to evaluate the integral. We thus provide a remedy to the problem by introducing a quasi-discrete nonlocal diffusion operator for which no numerical quadrature is further needed after applying the RK collocation scheme. The quasi-discrete nonlocal diffusion operator combined with RK collocation is shown to be convergent to the correct local diffusion problem by taking the limits of nonlocal interaction and spatial resolution simultaneously. The theoretical results are then validated with numerical experiments. We additionally illustrate a connection between the proposed technique and an existing optimization based approach based on generalized moving least squares.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Langdon effect in laser plasmas: Absorption and conduction

A plasma heated by inverse bremsstrahlung absorption of laser light develops a non-Maxwellian electron distribution function, called the Langdon effect [A. B. Langdon, Phys. Rev. Lett. 44, 575 (1980)]. These non-Maxwellian distributions are sufficiently long-lived to impact the absorption processes itself as well as the transport of heat by electrons. The theory of the Langdon effect in a homogeneous plasma is reviewed to clarify some aspects of Langdon's derivation as well as to confirm that the widely used super-Gaussian approximation works fairly well to describe the shape of the distribution function and reduction of the absorption rate. The Langdon effect on thermal conduction in an inhomogeneous plasma is developed by considering perturbations in a homogeneous absorbing plasma, which develops a heat flux due to both temperature and density gradients. A practical theory of the heat flux is developed by fitting the results of Vlasov–Fokker–Planck simulations, which avoids several approximations that compromised the usefulness of past theoretical predictions, most critically, the effect of electron–electron collisions on the fluxes. The present fits parameterize the coefficients of the temperature gradient (thermal conductivity) and the density gradient for a plasma of any ionization state and for any laser intensity where the theory of the Langdon effect remains locally valid. It is expected that this generalized theory of heat flow in an absorbing plasma will improve the predictive capability of radiation-hydrodynamics simulations of laser-produced plasmas, especially those formed in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

SHAPER: can you hear the shape of a jet?

The identification of interesting substructures within jets is an important tool for searching for new physics and probing the Standard Model at colliders. Many of these substructure tools have previously been shown to take the form of optimal transport problems, in particular the Energy Mover’s Distance (EMD). In this work, we show that the EMD is in fact the natural structure for comparing collider events, which accounts for its recent success in understanding event and jet substructure. We then present a Shape Hunting Algorithm using Parameterized Energy Reconstruction (SHAPER), which is a general framework for defining and computing shape-based observables. SHAPER generalizes N-jettiness from point clusters to any extended, parametrizable shape. This is accomplished by efficiently minimizing the EMD between events and parameterized manifolds of energy flows representing idealized shapes, implemented using the dual-potential Sinkhorn approximation of the Wasserstein metric. We show how the geometric language of observables as manifolds can be used to define novel observables with built-in infrared-and-collinear safety. We demonstrate the efficacy of the SHAPER framework by performing empirical jet substructure studies using several examples of new shape-based observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Investigating the electronic structure of high explosives with X-ray Raman spectroscopy

Abstract We investigate the sensitivity and potential of a synergistic experiment-theory X-ray Raman spectroscopy (XRS) methodology on revealing and following the static and dynamic electronic structure of high explosive molecular materials. We show that advanced ab-initio theoretical calculations accounting for the core-hole effect based on the Bethe-Salpeter Equation (BSE) approximation are critical for accurately predicting the shape and the energy position of the spectral features of C and N core-level spectra. Moreover, the incident X-ray dose typical XRS experiments require can induce, in certain unstable structures, a prominent radiation damage at room temperature. Upon developing a compatible cryostat module for enabling cryogenic temperatures ( $$\approx$$ ≈ 10 K) we suppress the radiation damage and enable the acquisition of reliable experimental spectra in excellent agreement with the theory. Overall, we demonstrate the high sensitivity of the recently available state-of-the-art X-ray Raman spectroscopy capabilities in characterizing the electronic structure of high explosives. At the same time, the high accuracy of the theoretical approach may enable reliable identification of intermediate structures upon rapid chemical decomposition during detonation. Considering the increasing availability of X-ray free-electron lasers, such a combined experiment-theory approach paves the way for time-resolved dynamic studies of high explosives under detonation conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Analysis of coherent Thomson scattering from a low temperature plasma

In this work, the spectrum of coherent Thomson scattering (CTS) induced by a periodic ponderomotive perturbation in a low-density low temperature plasma is considered. The analysis is performed for the case when the period of the resulting optical lattice is less than the Debye screening length in the plasma by solving an electron Boltzmann equation, where the total force is the sum of the periodic force due to the optical lattice and the electrostatic force due to self-consistent electric field in the plasma. An analogy between the CTS spectra calculated here and coherent Rayleigh scattering spectra in a neutral gas is established. For relatively low intensity for the optical lattice, the calculated CTS spectra are nearly Gaussian with widths slightly wider than the incoherent Thomson widths. We demonstrate that at higher intensities the line shape narrows and saturates to a width approximately half of that found at low lattice intensities. The proportionality of the spectral width to the square root of the electron temperature allows one to extract the electron temperature from the saturated spectra. Possible application of CTS for remote measuring the electron temperature in plasma is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Characterization and differentiation of aluminum powders used in improvised explosive devices – Part 1: Proof of concept of the utility of particle micromorphometry

Abstract Aluminum (Al) powders are commonly used in improvised explosive devices as metallic fuels, a component of explosive mixtures. These powders can be obtained readily from industrial‐scale and consumer products, and produced using unsophisticated “kitchen chemistry” techniques. This research demonstrates the potential of automated particle micromorphometry for comparisons between known source and questioned Al powders recovered from IEDs, as well as for insight into the method of Al powder manufacture. Al powder samples were obtained from legitimate manufacturers, and 56 samples were produced “in‐house” from Al‐containing spray paints and ball‐milled Al foils. Transmitted light microscope images of Al powder particles were acquired using an automated stage with automated z‐focus; 17 size and shape parameters were measured for all particles. Approximately 37,000–2,500,000 particles/sample were analyzed using an open‐source statistical package with customized code. Dimensionality reduction was required for processing the large datasets: eight of the 17 measured variables were selected based on inspection of the correlation matrix. Data from four subsamples from each of the 56 samples produced using “in‐house” methods were analyzed using ANOVA to assess the within‐ and between‐sample variation. High within‐sample variation was noted; however, ANOVA and post‐hoc Tukey's honestly significant difference (HSD) tests demonstrated that the between‐sample variation was substantially larger than the within‐sample variation. Each sample could be differentiated from all other samples in the test set. Future experiments will focus on ways to reduce the within‐sample variation, and additional statistical and microanalytical methods to classify sources and confidently constrain the method of Al powder manufacture.

Baldaino, JenaMarie↗
DOE OSTI2021

The Spiral Galaxies Flat Rotational Velocity Curve Explained by the Constant Group Velocity of a Nonlinear Density Wave

The rotation velocity curves of stars in galaxies, the motions of pairs of galaxies, and the behavior of galaxies in clusters and super-clusters all indicate that there is a lack of mass on different scales in the universe. In this paper, we derive the expression for rotational velocity using the nonlinear density wave theory considering only stellar components and we show that such theory can support the observed flat rotational velocity curve due to the main property of the soliton wave, which is a constant group velocity of the wave. The surface mass density (SMD) function, used to derive gravitational potential gradient and rotational velocity, is not assumed but rather derived as a solution of the nonlinear Srödinger equation, on the contrary to the widely used, in the literature, exponential disk approximation. Three parameters relevant to the curve shape are the intensities of equilibrium SMD, the amplitude of the wave, and total angular velocity or differential rotation, equivalently. Since the shape of the rotational velocity is highly sensitive to the mentioned parameters, this theory eventually provides a method for a very accurate estimation of galaxy mass and angular velocity as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗