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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Twisted moiré photonic crystal enabled optical vortex generation through bound states in the continuum

The twisted stacking of two layered crystals has led to the emerging moiré physics as well as intriguing chiral phenomena such as chiral phonon and photon generation. In this work, we identified and theoretically formulated a non-trivial twist-enabled coupling mechanism in twisted bilayer photonic crystal (TBPC), which connects the bound state in the continuum (BIC) mode to the free space through the twist-enabled channel. Moreover, the radiation from TBPC hosts an optical vortex in the far field with both odd and even topological orders. We quantitatively analyzed the twist-enabled coupling between the BIC mode and other non-local modes in the photonic crystals, giving rise to radiation carrying orbital angular momentum. The optical vortex generation is robust against geometric disturbance, making TBPC a promising platform for well-defined vortex generation. As a result, TBPCs not only provide a new approach to manipulating the angular momentum of photons, but may also enable novel applications in integrated optical information processing and optical tweezers. Our work broadens the field of moiré photonics and paves the way toward the novel application of moiré physics.

42 ENGINEERING↗
DOE OSTI2021

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of polymer solutions. The CG model is based on the generalized Langevin equation, where the memory kernel plays the critical role in determining the dynamics in all time scales. Thus, we propose methods for transfer learning of memory kernels. The key ingredient of our methods is Gaussian process regression. By integration with the model order reduction via proper orthogonal decomposition and the active learning technique, the transfer learning can be practically efficient and requires minimum training data. Through two example polymer solution systems, we demonstrate the accuracy and efficiency of the proposed transfer learning methods in the construction of transferable memory kernels. The transferability allows for out-of-sample predictions, even in the extrapolated domain of parameters. Built on the transferable memory kernels, the CG models can reproduce the dynamic properties of polymers in all time scales at different thermodynamic conditions (such as temperature and solvent viscosity) and for different systems with varying concentrations and lengths of polymers.

Ma, Zhan↗
DOE OSTI2017

Rapid sampling of stochastic displacements in Brownian dynamics simulations

Here, we present a new method for sampling stochastic displacements in Brownian Dynamics (BD) simulations of colloidal scale particles. The method relies on a new formulation for Ewald summation of the Rotne-Prager-Yamakawa (RPY) tensor, which guarantees that the real-space and wave-space contributions to the tensor are independently symmetric and positive-definite for all possible particle configurations. Brownian displacements are drawn from a superposition of two independent samples: a wave-space (far-field or long-ranged) contribution, computed using techniques from fluctuating hydrodynamics and non-uniform fast Fourier transforms; and a real-space (near-field or short-ranged) correction, computed using a Krylov subspace method. The combined computational complexity of drawing these two independent samples scales linearly with the number of particles. The proposed method circumvents the super-linear scaling exhibited by all known iterative sampling methods applied directly to the RPY tensor that results from the power law growth of the condition number of tensor with the number of particles. For geometrically dense microstructures (fractal dimension equal three), the performance is independent of volume fraction, while for tenuous microstructures (fractal dimension less than three), such as gels and polymer solutions, the performance improves with decreasing volume fraction. This is in stark contrast with other related linear-scaling methods such as the force coupling method and the fluctuating immersed boundary method, for which performance degrades with decreasing volume fraction. Calculations for hard sphere dispersions and colloidal gels are illustrated and used to explore the role of microstructure on performance of the algorithm. In practice, the logarithmic part of the predicted scaling is not observed and the algorithm scales linearly for up to 4×10 6 particles, obtaining speed ups of over an order of magnitude over existing iterative methods, and making the cost of computing Brownian displacements comparable to the cost of computing deterministic displacements in BD simulations. Finally, a high-performance implementation employing non-uniform fast Fourier transforms implemented on graphics processing units and integrated with the software package HOOMD-blue is used for benchmarking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structural determinants of protocadherin-15 mechanics and function in hearing and balance perception

The vertebrate inner ear, responsible for hearing and balance, is able to sense minute mechanical stimuli originating from an extraordinarily broad range of sound frequencies and intensities or from head movements. Integral to these processes is the tip-link protein complex, which conveys force to open the inner-ear transduction channels that mediate sensory perception. Protocadherin-15 and cadherin-23, two atypically large cadherins with 11 and 27 extracellular cadherin (EC) repeats, are involved in deafness and balance disorders and assemble as parallel homodimers that interact to form the tip link. Here we report the X-ray crystal structure of a protocadherin-15 + cadherin-23 heterotetrameric complex at 2.9-Å resolution, depicting a parallel homodimer of protocadherin-15 EC1-3 molecules forming an antiparallel complex with two cadherin-23 EC1-2 molecules. In addition, we report structures for 10 protocadherin-15 fragments used to build complete high-resolution models of the monomeric protocadherin-15 ectodomain. Molecular dynamics simulations and validated crystal contacts are used to propose models for the complete extracellular protocadherin-15 parallel homodimer and the tip-link bond. Steered molecular dynamics simulations of these models suggest conditions in which a structurally diverse and multimodal protocadherin-15 ectodomain can act as a stiff or soft gating spring. These results reveal the structural determinants of tip-link–mediated inner-ear sensory perception and elucidate protocadherin-15’s structural and adhesive properties relevant in disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Engineered synthetic antibodies as probes to quantify the energetic contributions of ligand binding to conformational changes in proteins

Conformational changes in proteins due to ligand binding are ubiquitous in biological processes and are integral to many biological systems. However, it is often challenging to link ligand-induced conformational changes to a resulting biological function because it is difficult to distinguish between the energetic components associated with ligand binding and those due to structural rearrangements. Consequently, here, we used a unique approach exploiting conformation-specific and regio-specific synthetic antibodies (sABs) to probe the energetic contributions of ligand binding to conformation changes. Using maltose-binding protein (MBP) as a model system, customized phage-display selections were performed to generate sABs that stabilize MBP in different conformational states, modulating ligand-binding affinity in competitive, allosteric, or peristeric manners. We determined that the binding of a closed conformation–specific sAB (sAB-11M) to MBP in the absence of maltose is entropically driven, providing new insight into designing antibody-stabilized protein interactions. Crystal structures of sABs bound to MBP, together with biophysical data, delineate the basis of free energy differences between different conformational states and confirm the use of the sABs as energy probes for dissecting enthalpic and entropic contributions to conformational transitions. Our work provides a foundation for investigating the energetic contributions of distinct conformational dynamics to specific biological outputs. We anticipate that our approach also may be valuable for analyzing the energy landscapes of regulatory proteins controlling biological responses to environmental changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

The supercritical pile gamma-ray burst model: The GRB afterglow steep decline and plateau phase

We present a process that accounts for the steep decline and plateau phase of the Swift X-Ray Telescope (XRT) light curves, vexing features of gamma-ray burst (GRB) phenomenology. This process is an integral part of the 'supercritical pile' GRB model, proposed a few years ago to account for the conversion of the GRB kinetic energy into radiation with a spectral peak at E {sub pk} ∼ m{sub e}c {sup 2}. We compute the evolution of the relativistic blast wave (RBW) Lorentz factor Γ to show that the radiation-reaction force due to the GRB emission can produce an abrupt, small (∼25%) decrease in Γ at a radius that is smaller (depending on conditions) than the deceleration radius R{sub D} . Because of this reduction, the kinematic criticality criterion of the 'supercritical pile' is no longer fulfilled. Transfer of the proton energy into electrons ceases and the GRB enters abruptly the afterglow phase at a luminosity smaller by ∼m{sub p} /m{sub e} than that of the prompt emission. If the radius at which this slow-down occurs is significantly smaller than R{sub D} , the RBW internal energy continues to drive the RBW expansion at a constant (new) Γ and its X-ray luminosity remains constant until R{sub D} is reached, at which point it resumes its more conventional decay, thereby completing the 'unexpected' XRT light curve phase. If this transition occurs at R ≅ R{sub D} , the steep decline is followed by a flux decrease instead of a 'plateau,' consistent with the conventional afterglow declines. Besides providing an account of these peculiarities, the model suggests that the afterglow phase may in fact begin before the RBW reaches R ≅ R{sub D} , thus providing novel insights into GRB phenomenology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Understanding and mitigating process drift in aerosol jet printing

Aerosol jet printing offers a versatile, high-resolution prototyping capability for flexible and hybrid electronics. Despite its rapid growth in recent years, persistent problems such as process drift hinder the adoption of this technology in production environments. Here we explore underlying causes of process drift during aerosol jet printing and introduce an engineered solution to improve deposition stability. In this work it is shown that the ink level within the cartridge is a critical factor in determining atomization efficiency, such that the reduction in ink volume resulting from printing itself can induce significant and systematic process drift. By integrating a custom 3D-printed cartridge with an ink recirculation system, ink composition and level within the cartridge are better maintained. This strategy allows extended duration printing with improved stability, as evidenced by 30 h of printing over 5 production runs. This provides an important tool for extending the duration and improving reliability for aerosol jet printing, a key factor for integration in practical manufacturing operations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evaluation of an event-driven 3FI ASIC for spectroscopic X-ray detection with synchrotron radiation

The novel design and evaluation on the NSLS-II beamline of the 3FI application-specific integrated circuit (ASIC) bump-bonded to a simple, planar, 2D segmented silicon sensor are presented. The ASIC was developed for full-field fluorescence spectral X-ray imaging (3FI). It is a small-scale prototype that features a square array of 32 × 32 pixels, and the size of the pixels is 100 µm × 100 µm. The ASIC was implemented in a 65 nm CMOS integrated circuit fabrication process. Each pixel incorporates a charge-sensitive amplifier, a shaping filter, a discriminator, a peak detector and a sample-and-hold circuit, allowing detection of events and storage of signal amplitudes. The system operates in a frameless event-driven readout mode, outputting analog values for threshold-triggered events, allowing high-speed multi-element X-ray fluorescence data acquisition. The 3FI ASIC achieves per-channel spectrometric performance at a power consumption of only 200 µW per pixel, with nearly all dissipation confined to the analog front-end. An energy resolution is measured at the level of 308 eV full width at half-maximum (FWHM) at 8.04 keV (Cu Kα), and 138 eV FWHM at 3.69 keV (Ca Kα). This per-pixel capability makes the prototype suitable for in situ trace element microanalysis in biological and environmental studies. Moreover, the frameless architecture of the detector is designed to address limitations of conventional X-ray fluorescence microscopy, which typically requires mechanical scanning, by enabling continuous high-throughput data acquisition in future full-field implementations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Assessing Advanced Technology in CENATE

PNNL's Center for Advanced Technology Evaluation (CENATE) is a new U.S. Department of Energy center whose mission is to assess and facilitate access to emerging computing technology. CENATE is assessing a range of advanced technologies, from evolutionary to disruptive. Technologies of interest include the processor socket (homogeneous and accelerated systems), memories (dynamic, static, memory cubes), motherboards, networks (network interface cards and switches), and input/output and storage devices. CENATE is developing a multi-perspective evaluation process based on integrating advanced system instrumentation, performance measurements, and modeling and simulation. We show evaluations of two emerging network technologies: silicon photonics interconnects and the Data Vortex network. CENATE's evaluation also addresses the question of which machine is best for a given workload under certain constraints. We show a performance-power tradeoff analysis of a well-known machine learning application on two systems.

Tallent, Nathan R.↗
DOE OSTI2022

Trade-off Analysis of Operational Technologies to Advance Cyber Resilience through Automated and Autonomous Response to Threats

The advancement of cyber resilience requires a preliminary stage of characterizing the trade-off space of mitigation options and how these might affect the stability and determinism of an operational technology (OT). This first step will set the stage for the proper cyber-secure and cyber-resilient design and confirm the affects that can be considered and approved by the OT and the security groups. To provide a baseline for this discussion, this paper provides a consideration of the cyberphysical interactions, possible mitigation steps against certain attacks and their corresponding affects that lend to the security design planning and evaluation process. As an integral part of the proposed scheme this work introduces the concept of systemwide fuzzer, i.e., a tool that manipulates the system state in an effort to determine mitigation response sequences that minimize detriments and maximize benefit in accordance with specified operational requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Serpentine Magnet Designs for the Interaction Region of the Electron-Ion Collider (EIC)

The Electron-Ion Collider (EIC), hosted by Brookhaven National Laboratory, is designed to deliver a peak luminosity of 1 × 10 34 cm −2 sec −1 . The interaction region (IR) of the EIC imposes several constraints in terms of field quality, aperture, and spatial layout, which necessitates the development of several unique superconducting serpentine direct wind magnets. These magnets are constructed using either a single strand or a small-diameter 6-around-1 NbTi cable, presenting unique challenges for design and optimization. This paper introduces a new computational code specifically developed to streamline and integrate the design process for these magnets, enabling faster design iterations while addressing their complex requirements. Here, in this paper, we first introduce the code, which builds on established electromagnetic fundamentals. The code incorporates tools for optimizing winding patterns and for correcting magnetic multipoles; additionally, it interfaces with established magnet design software. We also present the design of several serpentine magnets for the EIC IR, demonstrating the code’s capability to deliver precise and efficient solutions. These designs highlight the code’s ability to accelerate the development cycle, ensuring the serpentine magnets meet the demanding specifications of the EIC project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Sci-Thur PM – Colourful Interactions: Highlights 01: Design to delivery of spatially fractionated mini-beam canine radiotherapy

Spatial fractionation of radiation using arrays of narrow parallel micro-planar beams (less than 1 mm), is a relatively new concept with many unknowns specifically within the underlying biology of cell death. A tungsten collimator has been designed to produce mini-beams with a Varian linear accelerator for translational animal research into the effectiveness of spatial fractionation mini-beam radiotherapy (MBRT). This work presents the treatment planning process and workflow for the application of MBRT treatments within a clinical study. For patient dose calculations, the MBRT collimator was incorporated into a Monte Carlo based treatment planning system called MMCTP. Treatment planning was split between Eclipse and MMCTP, as the field apertures were determined within Eclipse prior to being sent to MMCTP for dose calculations. The calculated plan was transferred back into Aria with updated MUs per field for patient treatment. Patients were positioned within a vac-lock bag lying prone with a bite block and a thermoplastic mask to immobilize the head. Prior to treatment, a delivery verification plan was created within MMCTP. DQA output measurements of the treatment fields agreed with the calculated dose to within 1.5%. We have presented a workflow for MBRT treatments that include the planning technique, dose calculation method, DQA process and data integration into a record and verify system. The clinical study following this workflow represent the first series of linac based MBRT patients and depending on the clinical outcome of the study, our technique could be applied to human MBRT treatments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI 3 and a monolayer of WSe 2 . We observe unprecedented control of the spin and valley pseudospin in WSe 2 , where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe 2 valley splitting and polarization via flipping of the CrI 3 magnetization. The WSe2 photoluminescence intensity strongly depends on the relative alignment between photoexcited spins in WSe 2 and the CrI 3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Route Sanitizer: Connected Vehicle Trajectory De-Identification Tool

Route Sanitizer is ORNL's connected vehicle moving object database de-identification tool and a graphical user interface to ORNL's connected vehicle de-identification algorithm. It uses the Google Chrome (soon to be Electron) platform so it will run on different computing platforms. The basic de-identification strategy is record redaction: portions of a vehicle trajectory (e.g. sequences of precise temporal spatial records) are removed. It does not alter retained records. The algorithm uses custom techniques to find areas within trajectories that may be considered private, then it suppresses those in addition to enough of the trajectory surrounding those locations to protect against "inference attacks" in a mathematically sound way. Map data is integrated into the process to make this possible.

Carter, JasonM↗
DOE OSTI2019

hfem3d_parfrac

A toolkit of FORTRAN90 and PYTHON routines to automate calculation of electrostatic response of fracture networks in geomaterials, specifically designed for distributed memory compute clusters. Software integrates pre-processing of Cubit-generated meshes with calculations from HFEM3D and post-processing for aggregate data analysis.SAND2019-11083 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, Gungor↗
DOE OSTI2022

Reaction Rover

Reaction Rover is a software application designed to enable reaction optimization with little or no human intervention and to provide a flexible platform to facilitate rapid testing, automation, and implementation of new reaction optimization algorithms. Toward these goals, Reaction Rover is designed to be modular, allowing the optimization algorithm, analyzer, and reactor components to be changed for any given process using easily integrated plugins. The Reaction Rover platform is a key development that enables the testing, use, and automation of machine learning (ML) and non-ML optimizers in a variety of laboratory situations.

Windus, Theresa↗
DOE OSTI2021

Group-velocity-dispersion engineering of tantala integrated photonics

Designing integrated photonics, especially to leverage Kerr-nonlinear optics, requires accurate and precise knowledge of the refractive index across the visible to infrared spectral ranges. Tantala ( T a 2 O 5 ) is an emerging material platform for integrated photonics and nanophotonics that offers broadband ultralow loss, moderately high nonlinearity, and advantages for scalable and heterogeneous integration. We present refractive index measurements on a thin film of tantala, and we explore the efficacy of this data for group-velocity-dispersion (GVD) engineering with waveguide and ring-resonator devices. In particular, the observed spectral extent of supercontinuum generation in fabricated waveguides and the wavelength dependence of free spectral range (FSR) in optical resonators provide a sensitive test of our integrated photonics design process. Our work opens up new design possibilities with tantala, including with octave-spanning soliton microcombs.

Black, Jennifer A.↗
DOE OSTI2014

Global Validation of a Process-Based Model on Vegetation Gross Primary Production Using Eddy Covariance Observations

Gross Primary Production (GPP) is the largest flux in the global carbon cycle. However, large uncertainties in current global estimations persist. In this study, we examined the performance of a process-based model (Integrated BIosphere Simulator, IBIS) at 62 eddy covariance sites around the world. Our results indicated that the IBIS model explained 60% of the observed variation in daily GPP at all validation sites. Comparison with a satellite-based vegetation model (Eddy Covariance-Light Use Efficiency, EC-LUE) revealed that the IBIS simulations yielded comparable GPP results as the EC-LUE model. Global mean GPP estimated by the IBIS model was 107.50±1.37 Pg C year-1 (mean value ± standard deviation) across the vegetated area for the period 2000–2006, consistent with the results of the EC-LUE model (109.39±1.48 Pg C year-1). To evaluate the uncertainty introduced by the parameter Vcmax, which represents the maximum photosynthetic capacity, we inversed Vcmax using Markov Chain-Monte Carlo (MCMC) procedures. Using the inversed Vcmax values, the simulated global GPP increased by 16.5 Pg C year-1, indicating that IBIS model is sensitive to Vcmax, and large uncertainty exists in model parameterization.

Science & Technology - Other Topics↗