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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Atomic layer oxidation on graphene sheets for tuning their oxidation levels, electrical conductivities, and band gaps

Graphene sheets that can exhibit electrical conducting and semiconducting properties are highly desirable and have potential applications in fiber communications, photodetectors, solar cells, semiconductors, and broadband modulators. However, there is currently no efficient method that is able to tune the band gap of graphene sheets. This paper adopts an efficient atomic layer oxidation (ALO) technique to cyclically increase the oxidation level of graphene sheets, thus, tuning their electrical conductance, band-gap structure, and photoluminescence (PL) response. The O/C atomic ratio as an increasing function of the ALO cycle number reflects two linear regions: 0.23% per cm 2 per cycle (0–15 cycles) and 0.054% per cm 2 per cycle (15–100 cycles). The excellent correlation coefficients reveal that the ALO process follows a self-limiting route to step-by-step oxidize graphene layers. The interlayer distance of ALO-graphene sheets shows an obvious increase after the ALO treatment, proved by X-ray diffraction. As analyzed by X-ray photon spectroscopy, the hydroxyl or epoxy group acts as a major contributor to the interlayer spacing distance and oxidation extent in the initial ALO stage, as compared to carbonyl and carboxyl groups. The ALO mechanism, based on Langmuir–Hinshelwood and Eley–Rideal models, is proposed to clarify the formation of oxygen functionalities and structural transformation from pristine graphene sheets to oxidized ones during the ALO cycle. With a tunable oxidation level, the electrical resistivity, semiconductor character, and PL response of ALO-graphene samples can be systematically controlled for desired applications. Finally, the ALO approach is capable of offering a straightforward route to tune the oxidation level of graphene sheets or other carbons.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders

In recent years, deep generative models have been successfully applied to various molecular design tasks, particularly in the life and materials sciences. One critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks that aim at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task are impractical. Furthermore, the black-box nature of typical downstream tasks that involve property prediction makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose an uncertainty-guided fine-tuning strategy that can effectively enhance a pre-trained variational autoencoder (VAE) for GMD through performance feedback in an active learning setting. The strategy begins by quantifying the model uncertainty of the generative model using an efficient active subspace-based UQ (uncertainty quantification) scheme. Next, the decoder diversity within the characterized model uncertainty class is explored to expand the viable space of molecular generation. The low-dimensionality of the active subspace makes this exploration tractable using a black-box optimization scheme, which in turn enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties using multiple VAE-based generative models demonstrate that our uncertainty-guided fine-tuning strategy consistently leads to improved models that outperform the original pre-trained models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Morphology and property tuning in ZnO–Ni hybrid metamaterials in vertically aligned nanocomposite (VAN) form

ZnO thin films have attracted significant interest in the past decades owing to their unique wide band gap properties, piezoelectric properties, non-linearity and plasmonic properties. Recent efforts have been made in coupling ZnO with secondary phases to enhance its functionalities, such as Au–ZnO nanocomposite thin films with tunable optical and plasmonic properties. In this work, magnetic nanostructures of Ni are incorporated in ZnO thin films in a vertically aligned nanocomposite (VAN) form to couple magnetic and plasmonic response in a complex hybrid metamaterial system. Nickel (Ni) is of interest due to its ferromagnetic and plasmonic properties along with gold (Au) which is also plasmonic. Therefore, two approaches, namely, tuning of the deposition pressure and use of a ZnO–Au seeding layer have been attempted to achieve unique Ni nanostructures in addition to tuning of the microstructure. Together, both approaches demonstrate a range of microstructures such as core–shell, nanodisk, nanocup, and nanocube-like morphologies not previously attempted. Additionally, there is effective tuning of properties. Specifically, the seeding layer thickness causes hyperbolic behavior as well as redshift in the surface plasmon resonance (SPR) wavelength. The addition of the ZnO–Au seeding layer directly influences the optical properties. Plus, regardless of the different approaches, the films demonstrate magnetic anisotropy based on the composition and microstructure of the film which impacted the saturation magnetization and coercivity. This study demonstrates the potential of ZnO-based complex hybrid metamaterials with coupled electro-magneto-optical properties for integrated photonic devices.

Bhatt, Nirali A. [Purdue Univ., West Lafayette, IN↗
DOE OSTI2011

Tuning indirect-drive implosions using cone power balance

We demonstrate indirect-drive implosion symmetry tuning in a vacuum hohlraum 6.6 mm in length and 3.56 mm in diameter with a CH capsule 6.38 {mu}m in thickness and 1414 {mu}m in diameter, scaled roughly 0.7 x from a National ignition facility (NIF) [E. Moses and C. R. Wuest, Fusion Sci. Technol. 47, 314 (2005)] The hohlraums have radiation drives of 117 {+-} 4 eV relevant to conditions for the first {approx}1 ns of ignition experiments. By varying the relative ratio of the energy between inner and outer beam cones illuminating the hohlraum at OMEGA [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)]. the shape of the x-ray self-emission, and hence the shape of the emitting object, can be tuned from prolate to oblate. The second-order Legendre coefficient, used to characterize the shape, changes from a negative to a positive value at the time of peak x-ray emission during the implosion through the variation of the cone power balance. With the appropriate selection of the cone power balance, the implosion can be tuned to produce a spherical implosion. Using capsules with thicker walls, this technique can be extended to measure the drive symmetry at later times as the length of the drive pulse is increased [N. M. Hoffman et al., J. Phys.: Conf. Ser. 112, 022075 (2008); N. M. Hoffman et al., Phys. Plasmas 3, 2022 (1996)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Wide single-mode tuning in quantum cascade lasers with asymmetric Mach-Zehnder interferometer type cavities with separately biased arms

We report on the experimental demonstration of a widely tunable single mode quantum cascade laser with Asymmetric Mach-Zehnder (AMZ) interferometer type cavities with separately biased arms. Current and, consequently, temperature tuning of the two arms of the AMZ type cavity resulted in a single mode tuning range of 20 cm{sup −1} at 80 K in continuous-wave mode operation, a ten-fold improvement from the lasers under a single bias current. In addition, we also observed a five fold increase in the tuning rate as compared to the AMZ cavities controlled by one bias current.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Color tuning of light-emitting-diodes by modulating the concentration of red-emitting silicon nanocrystal phosphors

Luminescent forms of nanostructured silicon have received significant attention in the context of quantum-confined light-emitting devices thanks to size-tunable emission wavelength and high-intensity photoluminescence, as well as natural abundance, low cost, and non-toxicity. Here, we show that red-emitting silicon nanocrystal (SiN) phosphors, obtained by electrochemical erosion of silicon, allow for effectively tuning the color of commercial light-emitting-diodes (LEDs) from blue to violet, magenta, and red, by coating the LED with polydimethylsiloxane encapsulating different SiN concentrations. High reliability of the tuning process, with respect to SiN fabrication and concentration, and excellent stability of the tuning color, with respect to LED bias current, is demonstrated through simultaneous electrical/optical characterization of SiN-modified commercial LEDs, thus envisaging exciting perspectives for silicon nanocrystals in the field of light-emitting applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning

Charge transfer excitations play a prominent role in the fields of molecular electronics and light harvesting. At the same time they have developed a reputation for being hard to predict with time-dependent density functional theory, which is the otherwise predominant method for calculating molecular structure and excitations. Recently, it has been demonstrated that range-separated hybrid functionals, in particular with an “optimally tuned” range separation parameter, describe charge-transfer excitations reliably for different molecules. Many of these studies focused on molecules in vacuum. Here we investigate the influence of solvation on the electronic excitations of thiophene oligomers, i.e., paradigm low gap systems. We take into account bulk solvation using a continuum solvation model and geometrical distortions from molecular dynamics. From our study, three main findings emerge. First, geometrical distortions increase absorption energies by about 0.5 eV for the longer thiophene oligomers. Second, combining optimal tuning of the range separation parameter with a continuum solvation method is not straightforward and has to be approached with great care. Third, optimally tuned range-separated hybrids without a short-range exchange component tend to inherit undesirable characteristics of semi-local functionals: with increasing system size the range separation parameter takes a smaller value, leading to a functional of effectively more semi-local nature and thus not accurately capturing, e.g., the saturation of the optical gap with increasing system size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Tuned range separated hybrid functionals for solvated low bandgap oligomers

The description of charge transfer excitations has long been a challenge to time dependent density functional theory. The recently developed concept of “optimally tuned range separated hybrid (OT-RSH) functionals” has proven to describe charge transfer excitations accurately in many cases. However, describing solvated or embedded systems is yet a challenge. This challenge is not only computational but also conceptual, because the tuning requires identifying a specific orbital, typically the highest occupied one of the molecule under study. For solvated molecules, this orbital may be delocalized over the solvent. We here demonstrate that one way of overcoming this problem is to use a locally projected self-consistent field diagonalization on an absolutely localized molecular orbital expansion. We employ this approach to determine ionization energies and the optical gap of solvated oligothiophenes, i.e., paradigm low gap systems that are of relevance in organic electronics. Dioxane solvent molecules are explicitly represented in our calculations, and the ambiguities of straightforward parameter tuning in solution are elucidated. We show that a consistent estimate of the optimal range separated parameter (ω) at the limit of bulk solvation can be obtained by gradually extending the solvated system. In particular, ω is influenced by the solvent beyond the first coordination sphere. For determining ionization energies, a considerable number of solvent molecules on the first solvation shell must be taken into account. We demonstrate that accurately calculating optical gaps of solvated systems using OT-RSH can be done in three steps: (i) including the chemical environment when determining the range-separation parameter, (ii) taking into account the screening due to the solvent, and (iii) using realistic molecular geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

New tuning method of the low-mode asymmetry for ignition capsule implosions

In the deuterium-tritium inertial confinement fusion implosion experiments on the National Ignition Facility, the hot spot and the surrounding main fuel layer show obvious P2 asymmetries. This may be caused by the large positive P2 radiation flux asymmetry during the peak pulse resulting form the poor propagation of the inner laser beam in the gas-filled hohlraum. The symmetry evolution of ignition capsule implosions is investigated by applying P2 radiation flux asymmetries during different time intervals. A series of two-dimensional simulation results show that a positive P2 flux asymmetry during the peak pulse results in a positive P2 shell ρR asymmetry; while an early time positive P2 flux asymmetry causes a negative P2 in the fuel ρR shape. The opposite evolution behavior of shell ρR asymmetry is used to develop a new tuning method to correct the radiation flux asymmetry during the peak pulse by adding a compensating same-phased P2 drive asymmetry during the early time. The significant improvements of the shell ρR symmetry, hot spot shape, hot spot internal energy, and neutron yield indicate that the tuning method is quite effective. The similar tuning method can also be used to control the early time drive asymmetries.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Tuning effect of vanadium substitution on the structural and electronic properties of potassium hollandite surfaces

Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandite, KMn 8 O 16 , a promising cathode material for electrochemical energy storage, and the vanadium-substituted analog KMn 7 VO 16 . The results show that there is a clear increase in the stability of KMn 8 O 16 with (001) < (110) < (100) or (010), apt to adopt an elongated rod-like morphology. The vanadium (V)-substitution lowers the crystal symmetry and prefers to occupy the surface sites, resulting in electron redistribution and selective tuning of surface energy depending on the surface structures. In particular, the higher stability of substituted V 4+ compared with Mn 4+ ions leads to stabilization of the (001) surface due to the direct interaction of reduced Mn δ+ ions on the surface, while such tuning effect decreases with the increase in surface stability, (110) > (100) and (010). As a result, the KMnO 16 rod is shortened upon V-substitution as observed experimentally, effectively facilitating the ion transport during discharge. The V substituents also introduce stabilization to the defect surfaces resulting from Mn 2+ dissolution during cycling, thereby hindering further structural decay. In conclusion, our study demonstrates the potential tuning effect of V-substitution to promote the ion transport and mitigate the capacity degradation of α-MnO 2 -based materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Simulation of Channel Flow with Square Ribs for Blanket First-Wall Cooling: Geometry-Specific Tuning of k-ω Model Using Adjoint Method

Cooling of the plasma-facing first wall is challenging in the design of blanket components because of the high heat flux (on the order of 𝑀𝑊/𝑚2) from the plasma, especially when a low thermal mass medium like helium is chosen as the coolant. Therefore, heat transfer enhancement in which the convective heat transfer rate is augmented by the addition of turbulence-promoting structures becomes a key initiative for providing sufficient cooling capability with helium. Previously, computational fluid dynamics simulations had been performed on pipe flows with different transverse and longitudinal ribbed geometries at Oak Ridge National Laboratory to compare the enhancement performance among different ribbed geometries. Rib shape morphing had been conducted to obtain an optimized rib profile. In the work presented here, the adjoint method is adopted in the ANSYS Fluent solver for turbulence model augmentation, and the Generalized k-ω (GEKO) turbulence model is employed because of its ability of tuning the turbulence model. The Nusselt number and pressure drop obtained from the channel flow with bottom ribbed wall experiments are used as the targets. Sensitivity analysis provides information as guidance to improve the turbulence model accuracy. The augmented GEKO model is tuned for the studied ribbed channel geometry and flow conditions, providing improved predictive accuracy within this context. Extension to other configurations offers potential but may require additional tuning and validation.

Xu, Tracy [ORNL] (ORCID:0009000193700887)↗
DOE OSTI2015

Self tuning scalar fields in spherically symmetric spacetimes

We search for self tuning solutions to the Einstein-scalar field equations for the simplest class of 'Fab-Four' models with constant potentials. We first review the conditions under which self tuning occurs in a cosmological spacetime, and by introducing a small modification to the original theory—introducing the second and third Galileon terms—show how one can obtain de Sitter states where the expansion rate is independent of the vacuum energy. We then consider whether the same self tuning mechanism can persist in a spherically symmetric inhomogeneous spacetime. We show that there are no asymptotically flat solutions to the field equations in which the vacuum energy is screened, other than the trivial one (Minkowski space). We then consider the possibility of constructing Schwarzschild de Sitter spacetimes for the modified Fab Four plus Galileon theory. We argue that the only model that can successfully screen the vacuum energy in both an FLRW and Schwarzschild de Sitter spacetime is one containing 'John' ∼ G{sup μ}{sub ν} ∂{sub μ}φ∂{sup ν}φ and a canonical kinetic term ∼ ∂{sub α}φ ∂{sup α}φ. This behaviour was first observed in [1]. The screening mechanism, which requires redundancy of the scalar field equation in the 'vacuum', fails for the 'Paul' term in an inhomogeneous spacetime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Adaptive machine learning for time-varying systems: low dimensional latent space tuning

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map combinations of accelerator parameters and images which are 2D projections of the 6D phase space distributions of charged particle beams as they are transported between various particle accelerator locations. Despite their strengths, applying ML to time-varying systems, or systems with shifting distributions, is an open problem, especially for large systems for which collecting new data for re-training is impractical or interrupts operations. Particle accelerators are one example of large time-varying systems for which collecting detailed training data requires lengthy dedicated beam measurements which may no longer be available during regular operations. We present a novel method of adaptive ML for time-varying systems. Our approach is to map very high (N ≈ 100k) dimensional inputs (a combination of scalar parameters and images) into the low dimensional (N ≈ 2) latent space at the output of the encoder section of an encoder-decoder CNN. We then actively tune the low dimensional latent space-based representation of complex system dynamics by the addition of an adaptively tuned feedback vector directly before the decoder sections builds back up to our image-based high-dimensional phase space density representations. This method allows us to learn correlations within and to quickly tune the characteristics of incredibly large parameter space systems and to track their evolution in real time based on feedback without massive new data sets for re-training. We demonstrate that our method can accurately predict and track the phase space of charged particle beams at various locations in a particle accelerator by adaptively adjusting in real-time while the unknown input beam distribution of the accelerator is changing in shape, charge, and offset and while the RF system of the accelerator itself is also changing in an unpredictable way. For FACET-II we demonstrate that such an approach has the potential to use transverse deflecting cavity and energy spread spectrum beam measurements to accurately predict 2D projections of the 6D phase space of the electron beam at the plasma wakefield acceleration interaction point where such diagnostics are unavailable.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Algorithm sensitivity analysis and parameter tuning for tissue image segmentation pipelines

Motivation: Sensitivity analysis and parameter tuning are important processes in large-scale image analysis. They are very costly because the image analysis workflows are required to be executed several times to systematically correlate output variations with parameter changes or to tune parameters. An integrated solution with minimum user interaction that uses effective methodologies and high performance computing is required to scale these studies to large imaging datasets and expensive analysis workflows. Results: The experiments with two segmentation workflows show that the proposed approach can (i) quickly identify and prune parameters that are non-influential; (ii) search a small fraction (about 100 points) of the parameter search space with billions to trillions of points and improve the quality of segmentation results (Dice and Jaccard metrics) by as much as 1.42 x compared to the results from the default parameters; (iii) attain good scalability on a high performance cluster with several effective optimizations. Conclusions: Our work demonstrates the feasibility of performing sensitivity analyses, parameter studies and auto-tuning with large datasets. The proposed framework can enable the quantification of error estimations and output variations in image segmentation pipelines.

Biochemistry & Molecular Biology↗
DOE OSTI2026

Customized Bayesian optimization for efficient beam tuning at the facility for rare isotope beams

Bayesian optimization (BO) has recently emerged as a powerful approach for on-line beam tuning, and it is rapidly gaining adoption across accelerator facilities due to its flexibility and efficiency in handling complex optimization tasks. At the Facility for Rare Isotope Beams, rapid and reliable tuning is essential to support the delivery of diverse ion species. To improve the practicality of BO in this setting, we implemented several enhancements, including scalarized composite objective construction for multicriteria optimization, asynchronous evaluation for better resource utilization, prior-mean-assisted optimization to accelerate convergence, and a local search strategy for rapid completion of the task. We present the details of these methods, discuss challenges-encountered, and share our experience applying them to specific beam-tuning tasks.

Accelerators & storage rings↗
DOE OSTI2020

Tune compensation in nearly scaling fixed field alternating gradient accelerators

In this paper, we investigate the stability of the particle trajectories in fixed field alternating gradient accelerators (FFAs) in the presence of field errors. The emphasis is on the scaling radial sector FFA type: A collaboration work is ongoing in view of better understanding the properties of the 150 MeV scaling FFA at Kyoto University Institute for Integrated Radiation and Nuclear Science in Japan and progress toward high-intensity operation. Analysis of certain types of field imperfections revealed some interesting features that required the development of an analytical model based on the scalloping angle of the orbits. This helped explain some of the experimental results as well as generalize the concept of a scaling FFA to a nonscaling one for which the tune variations obey a well-defined law. Based on this, a compensation scheme of tune variations in imperfect scaling FFAs is presented. This is the cornerstone of a novel concept of a fixed tune FFA in which the scaling is not achieved at every azimuthal position of the ring but rather in an average sense.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Tuning of the intrinsic magnetic damping parameter in epitaxial CoNi(001) films : Role of the band-filling effect

The band-filling effect, which is due to tuning the electron occupation number near the Fermi level, on the intrinsic magnetic damping parameter is demonstrated by employing high-quality epitaxial Co 1–x Ni x alloy films, in which the Fermi level and the density of states can be continuously tuned by varying the Ni concentration x. The intrinsic magnetic damping parameter, measured by the time-resolved magneto-optical Kerr effect, changes weakly at small x and increases sharply for x > 0.80. The experimental results are well reproduced by the density functional theory calculation. More interestingly, the magnetic damping parameter and the density of states near the Fermi level share similar variation trends, demonstrating their correlation. In this work, the band-filling effect in 3d magnetic transition metal alloys provides a way to tune the magnetic damping parameter as a key element in the controlg of energy loss and speed of spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗