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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Adaptive model tuning studies for non-invasive diagnostics and feedback control of plasma wakefield acceleration at FACET-II

Beam-driven plasma wakefield acceleration (PWFA) achieves the same energy gain in a single meter, for which conventional accelerators require several kilometers, however much work is still required to match the beam quality of conventional accelerators. The PWFA processes to be studied at the FACET-II facility will utilize extremely short (down to a few fs) high energy (10 GeV), high charge (few nC) electron and eventually positron bunches. The PWFA process is extremely sensitive to the detailed longitudinal current profiles of these bunches and it would be of great benefit to have precise measurement and control of these profiles. We present an adaptive model tuning technique for FACET-II to adaptively tune online models based on real time accelerator and beam data to continuously provide a non-invasive diagnostic which predicts the longitudinal phase space (LPS) of extremely short and highly compressed electron beams, which otherwise require destructive X-band transverse deflecting cavity (XTCAV)-based measurements. Based on simulation studies, our method has the potential for: (1). The development of a non-invasive longitudinal phase space diagnostic by adaptively tuning models based on non-invasive measurements such as energy spread spectra which could be recorded at all of the bunch compressors in the facility. (2). Utilize these diagnostic to perform model-independent feedback-based to achieve desired longitudinal phase space distributions. (3). Utilize the model-independent feedback approach to maximize energy gain while minimizing emittance growth and energy gain variance of the PWFA process by tuning accelerator parameters, while monitoring what longitudinal phase space the algorithm has found, information that will be useful for further analytical and simulation studies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

Local site ordering offers a new paradigm for property control in functional materials. However, systems that exhibit a propensity for local order and global disorder are often challenging to characterize, and demonstrations of ordering-induced property tuning are few and far between. Here, we demonstrate that short-range ordering tunes the optical absorption edge in the long-range disordered alloy system (ZnSnN2)1-x(ZnO)2x at x = 0.25. We use combinatorial cosputtering to synthesize a set of thin-film samples spanning this alloy space. X-ray diffraction demonstrates lattice contraction as a function of alloy composition, confirming that a mixed-anion and -cation alloy has been synthesized. Using N and O K-edge X-ray absorption near-edge structure in conjunction with simulations of cation-disordered supercell structures, we find that samples exhibit octet-rule-breaking motifs around both anions. Upon annealing at an alloy composition of x = 0.25, X-ray absorption analysis suggests that local motif structure shifts toward octet-rule-conserving while long-range disorder is maintained. Spectroscopic ellipsometry reveals that local ordering increases the absorption edge energy at constant composition. Additionally, alloy-induced optical absorption edge tuning is demonstrated. This work paves the way toward property tuning with short-range ordering in (ZnSnN2)1-x(ZnO)2x and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals

In the framework of density functional theory (DFT), the lowest triplet excited state (T1) can be evaluated using multiple formulations, the most straightforward of which are unrestricted density functional theory (UDFT) and time-dependent density functional theory (TDDFT). Assuming the exact exchange-correlation (XC) functional is applied, UDFT and TDDFT provide identical energies for T1 ( ET), which is also a constraint that we require our XC functionals to obey. However, this condition is not satisfied by most of the popular XC functionals, leading to inaccurate predictions of low-lying, spectroscopically and photochemically important excited states, such as T1 and the lowest singlet excited state (S1). Inspired by the optimal tuning strategy for frontier orbital energies [T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 2009, 131, 2818], we proposed a novel and nonempirical prescription of constructing an XC functional in which the agreement between UDFT and TDDFT in ET is strictly enforced. Referred to as "triplet tuning", our procedure allows us to formulate the XC functional on a case-by-case basis, using the molecular structure as the exclusive input, without fitting to any experimental data. The first triplet tuned XC functional, TT-ωPBEh, is formulated as a long-range-corrected (LRC) hybrid of Perdew-Burke-Ernzerhof (PBE) and Hartree-Fock (HF) functionals [M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 2009, 130, 054112] and tested on four sets of large organic molecules. Compared to existing functionals, TT-ωPBEh manages to provide more accurate predictions for key spectroscopic and photochemical observables, including but not limited to ET, the optical band gap ( ES), the singlet-triplet gap (Δ EST), and the vertical ionization potential ( I⊥), as it adjusts the effective electron-hole interactions to arrive at the correct excitation energies. This promising triplet tuning scheme can be applied to a broad range of systems that were notorious in DFT for being extremely challenging.

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

Custom tuning of Rieske oxygenase reactivity

Rieske oxygenases use a Rieske-type [2Fe-2S] cluster and a mononuclear iron center to initiate a range of chemical transformations. However, few details exist regarding how this catalytic scaffold can be predictively tuned to catalyze divergent reactions. Therefore, in this work, using a combination of structural analyses, as well as substrate and rational protein-based engineering campaigns, we elucidate the architectural trends that govern catalytic outcome in the Rieske monooxygenase TsaM. We identify structural features that permit a substrate to be functionalized by TsaM and pinpoint active-site residues that can be targeted to manipulate reactivity. Exploiting these findings allowed for custom tuning of TsaM reactivity: substrates are identified that support divergent TsaM-catalyzed reactions and variants are created that exclusively catalyze dioxygenation or sequential monooxygenation chemistry. Importantly, we further leverage these trends to tune the reactivity of additional monooxygenase and dioxygenase enzymes, and thereby provide strategies to custom tune Rieske oxygenase reaction outcomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Broadband continuous single-mode tuning of a short-cavity quantum-cascade VECSEL

Changing the length of a laser cavity is a simple method for continuously tuning the wavelength of a laser but is rarely used for broad fractional tuning, with a notable exception of the vertical-cavity surface-emitting laser (VCSEL). This is because, to avoid mode hopping, the cavity must be kept optically short to ensure a large free spectral range compared to the gain bandwidth of the amplifying material. Terahertz quantum-cascade lasers are ideal candidates for such a short cavity scheme as they demonstrate exceptional gain bandwidths (up to octave spanning) and can be integrated with broadband amplifying metasurfaces. Our report presents such a quantum-cascade metasurface-based vertical-external-cavity surface-emitting laser (VECSEL) that exhibits over 20% continuous fractional tuning of a single laser mode. Such tuning is possible because the metasurface has subwavelength thickness, which allows lasing on low-order Fabry–Pérot cavity modes. Good beam quality and high output power are simultaneously obtained.

42 ENGINEERING↗
DOE OSTI2016

Geometrical tuning art for entirely subwavelength grating waveguide based integrated photonics circuits

Here, subwavelength grating (SWG) waveguide is an intriguing alternative to conventional optical waveguides due to the extra degree of freedom it offers in tuning a few important waveguide properties, such as dispersion and refractive index. Devices based on SWG waveguides have demonstrated impressive performances compared to conventional waveguides. However, the high loss of SWG waveguide bends jeopardizes their applications in integrated photonic circuits. In this work, we propose a geometrical tuning art, which realizes a pre-distorted refractive index profile in SWG waveguide bends. The pre-distorted refractive index profile can effectively reduce the mode mismatch and radiation loss simultaneously, thus significantly reduce the bend loss. This geometry tuning art has been numerically optimized and experimentally demonstrated in present study. Through such tuning, the average insertion loss of a 5 μm SWG waveguide bend is reduced drastically from 5.43 dB to 1.10 dB per 90° bend for quasi-TE polarization. In the future, the proposed scheme will be utilized to enhance performance of a wide range of SWG waveguide based photonics devices.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Alkali-induced catalytic tuning at metal and metal oxide interfaces

Alkali metals have been recognized as effective promoters in heterogeneous catalysis, capable of enhancing catalytic activity and tuning product distributions. Over the past few decades, significant efforts have been made aiming to reveal the mechanisms underlying the promoting effect of alkalis. However, the roles that alkali metals play in the catalytic process remain elusive due to challenges in capturing their catalytic behaviours upon exposure to reactive environments. This review summarizes recent surface science and theoretical studies of alkali (potassium, cesium)-decorated metal and metal oxide model catalysts, revealing the crucial tuning by alkalis of activity and selectivity for CO 2 hydrogenation. The analysis of electronic structures identifies the selective binding mechanism of the positively charged alkali ions on the surface, being able to reduce the surface work function and lead to strong electron polarization on the surfaces. Depending on the alkali–support interaction, the deposition of alkalis can selectively modify the bindings of reaction intermediates involved in CO 2 hydrogenation via the interplay among the ionic, covalent and electrostatic tunings. As a result, CO 2 can be effectively activated and converted into diverse products at the alkali–support interface, ranging from formic acid to methanol and ethanol. The identified selective bond-tuning advances the application of alkalis in promoting catalytic activity and controlling catalytic selectivity at alkali–support interfaces.

03 NATURAL GAS↗
DOE OSTI2014

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

The performance of second-order symmetry-adapted perturbation theory (SAPT) calculations using Kohn-Sham (KS) orbitals is evaluated against benchmark results for intermolecular interactions. Unlike previous studies of this “SAPT(KS)” methodology, the present study uses non-empirically tuned long-range corrected (LRC) functionals for the monomers. The proper v{sub xc} (r)→0 asymptotic limit is achieved by tuning the range separation parameter in order to satisfy the condition that the highest occupied KS energy level equals minus the molecule's ionization energy, for each monomer unit. Tests for He{sub 2}, Ne{sub 2}, and the S22 and S66 data sets reveal that this condition is important for accurate prediction of the non-dispersion components of the energy, although errors in SAPT(KS) dispersion energies remain unacceptably large. In conjunction with an empirical dispersion potential, however, the SAPT(KS) method affords good results for S22 and S66, and also accurately predicts the whole potential energy curve for the sandwich isomer of the benzene dimer. Tuned LRC functionals represent an attractive alternative to other asymptotic corrections that have been employed in density-functional-based SAPT calculations, and we recommend the use of tuned LRC functionals in both coupled-perturbed SAPT(DFT) calculations and dispersion-corrected SAPT(KS) calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Online tuning of impedance matching circuit for long pulse inductively coupled plasma source operation—An alternate approach

Impedance matching circuit between radio frequency (RF) generator and the plasma load, placed between them, determines the RF power transfer from RF generator to the plasma load. The impedance of plasma load depends on the plasma parameters through skin depth and plasma conductivity or resistivity. Therefore, for long pulse operation of inductively coupled plasmas, particularly for high power (∼100 kW or more) where plasma load condition may vary due to different reasons (e.g., pressure, power, and thermal), online tuning of impedance matching circuit is necessary through feedback. In fusion grade ion source operation, such online methodology through feedback is not present but offline remote tuning by adjusting the matching circuit capacitors and tuning the driving frequency of the RF generator between the ion source operation pulses is envisaged. The present model is an approach for remote impedance tuning methodology for long pulse operation and corresponding online impedance matching algorithm based on RF coil antenna current measurement or coil antenna calorimetric measurement may be useful in this regard.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Viscoelastic effects on frequency tuning of a dielectric elastomer membrane resonator

As a recent application of dielectric elastomers (DEs), DE resonators have become an alternative to conventional silicon-based resonators used in MEMS and have attracted much interest from the research community. However, most existing modeling works for the DE resonators ignore the intrinsic viscoelastic effect of the material that may strongly influence their dynamic performance. Based on the finite-deformation viscoelasticity theory for dielectrics, this paper theoretically examines the in-plane oscillation of a DE membrane resonator to demonstrate how the material viscoelasticity affects the actuation and frequency tuning processes of the resonator. From the simulation results, it is concluded that not only the applied voltage can change the natural frequency of the resonator, but also the inelastic deformation contributes to frequency tuning. Due to the viscoelasticity of the material, the electrical loading rate influences the actuation process of the DE resonator, while it has little effect on the final steady frequency tuned by the prescribed voltage within the safety range. With the consideration of the typical failure modes of the resonator and the evolution process of the material, the tunable frequency range and the safe range of the applied voltage of the DE membrane resonator with different dimension parameters are determined in this work, which are found to be dependent on the electrical loading rate. This work is expected to provide a better understanding on the frequency tuning of viscoelastic DE membrane resonators and a guideline for the design of DE devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Tuning of the hole spin relaxation time in single self-assembled In{sub 1−x}Ga{sub x}As/GaAs quantum dots by electric field

We investigate the electric field tuning of the phonon-assisted hole spin relaxation in single self-assembled In{sub 1−x}Ga{sub x}As/GaAs quantum dots (QDs), using an atomistic empirical pseudopotential method. We find that the electric field along the growth direction can tune the hole spin relaxation time for more than one order of magnitude. The electric field can prolong or shorten the hole spin lifetime and the tuning shows an asymmetry in terms of the field direction. The asymmetry is more pronounced for the taller dot. The results show that the electric field is an effective way to tune the hole spin-relaxation in self-assembled QDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

1.55-μm mode-locked quantum-dot lasers with 300 MHz frequency tuning range

Passive mode-locking of two-section quantum-dot mode-locked lasers grown by metalorganic vapor phase epitaxy on InP is reported. 1250-μm long lasers exhibit a wide tuning range of 300 MHz around the fundamental mode-locking frequency of 33.48 GHz. The frequency tuning is achieved by varying the reverse bias of the saturable absorber from 0 to −2.2 V and the gain section current from 90 to 280 mA. 3 dB optical spectra width of 6–7 nm leads to ex-facet optical pulses with full-width half-maximum down to 3.7 ps. Single-section quantum-dot mode-locked lasers show 0.8 ps broad optical pulses after external fiber-based compression. Injection current tuning from 70 to 300 mA leads to 30 MHz frequency tuning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An approach to control tuning range and speed in 1D ternary photonic band gap material nano-layered optical filter structures electro-optically

This paper demonstrates a way to control spectrum tuning capability in one-dimensional (1D) ternary photonic band gap (PBG) material nano-layered structures electro-optically. It is shown that not only tuning range, but also tuning speed of tunable optical filters based on 1D ternary PBG structures can be controlled Electro-optically. This approach finds application in tuning range enhancement of 1D Ternary PBG structures and compensating temperature sensitive transmission spectrum shift in 1D Ternary PBG structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory

Long considered a failure, second-order symmetry-adapted perturbation theory (SAPT) based on Kohn–Sham orbitals, or SAPT0(KS), can be resurrected for semiquantitative purposes using long-range corrected density functionals whose asymptotic behavior is adjusted separately for each monomer. Here, as in other contexts, correct asymptotic behavior can be enforced via “optimal tuning” based on the ionization energy theorem of density functional theory, but the tuning procedure is tedious, expensive for large systems, and comes with a troubling dependence on system size. Here, we show that essentially identical results are obtained using a fast, convenient, and automated tuning procedure based on the size of the exchange hole. In conjunction with “extended” (X)SAPT methods that improve the description of dispersion, this procedure achieves benchmark-quality interaction energies, along with the usual SAPT energy decomposition, without the hassle of system-specific tuning.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Energy savings modelling of re-tuning energy conservation measures in large office buildings

Today, many large commercial buildings use sophisticated building automation systems (BASs) to manage a wide range of building equipment. While the capabilities of BASs have increased over time, many buildings still do not fully use the BAS’s capabilities and are not properly commissioned, operated or maintained, which leads to inefficient operation, increased energy use, and reduced lifetimes of the equipment. This paper investigates the energy savings potential of several common HVAC system re-tuning measures on a typical large office building, using the Department of Energy’s building energy modeling software, EnergyPlus. The baseline prototype model uses roughly as much energy as an average large office building in existing building stock, but does not utilize any re-tuning measures. Individual re-tuning measures simulated against this baseline include automatic schedule adjustments, damper minimum flow adjustments, thermostat adjustments, as well as dynamic resets (set points that change continuously with building and/or outdoor conditions) to static pressure, supply-air temperature, condenser water temperature, chilled and hot water temperature, and chilled and hot water differential pressure set points. Six combinations of these individual measures have been formulated – each designed to conform to limitations to implementation of certain individual measures that might exist in typical buildings. All the individual measures and combinations were simulated in 16 climate locations representative of specific U.S. climate zones. The modeling results suggest that the most effective energy savings measures are those that affect the demand-side of the building (air-systems and schedules). Many of the demand-side individual measures were capable of reducing annual total HVAC system energy consumption by over 20% in most cities that were modeled. Supply side measures affecting HVAC plant conditions were only modestly successful (less than 5% annual HVAC energy savings for most cities for all measures). Combining many of the re-tuning measures revealed deep savings potential. Some of the more aggressive combinations revealed 35-75% reductions in annual HVAC energy consumption, depending on climate and building vintage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Event generator tuning using Bayesian optimization

Monte Carlo event generators contain a large number of parameters that must be determined by comparing the output of the generator with experimental data. Generating enough events with a fixed set of parameter values to enable making such a comparison is extremely CPU intensive, which prohibits performing a simple brute-force grid-based tuning of the parameters. Bayesian optimization is a powerful method designed for such black-box tuning applications. In this article, we show that Monte Carlo event generator parameters can be accurately obtained using Bayesian optimization and minimal expert-level physics knowledge. A tune of the PYTHIA 8 event generator using $e^+e^-$ events, where 20 parameters are optimized, can be run on a modern laptop in just two days. Combining the Bayesian optimization approach with expert knowledge should enable producing better tunes in the future, by making it faster and easier to study discrepancies between Monte Carlo and experimental data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Fine-tuning machine-learned particle-flow reconstruction for new detector geometries in future colliders

We demonstrate transfer learning capabilities in a machine-learned algorithm trained for particle-flow reconstruction in high energy particle colliders. This paper presents a cross-detector fine-tuning study, where we initially pretrain the model on a large full simulation dataset from one detector design, and subsequently fine-tune the model on a sample with a different collider and detector design. Specifically, we use the Compact Linear Collider detector (CLICdet) model for the initial training set and demonstrate successful knowledge transfer to the CLIC-like detector (CLD) proposed for the Future Circular Collider in electron-positron mode. We show that with an order of magnitude less samples from the second dataset, we can achieve the same performance as a costly training from scratch, across particle-level and event-level performance metrics, including jet and missing transverse momentum resolution. Furthermore, we find that the fine-tuned model achieves comparable performance to the traditional rule-based particle-flow approach on event-level metrics after training on 100,000 CLD events, whereas a model trained from scratch requires at least 1 million CLD events to achieve similar reconstruction performance. To our knowledge, this represents the first full-simulation cross-detector transfer learning study for particle-flow reconstruction. These findings offer valuable insights towards building large foundation models that can be fine-tuned across different detector designs and geometries, helping to accelerate the development cycle for new detectors and opening the door to rapid detector design and optimization using machine learning.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Model-independent particle accelerator tuning

We present a new model-independent dynamic feedback technique, rotation rate tuning, for automatically and simultaneously tuning coupled components of uncertain, complex systems. The main advantages of the method are: 1) It has the ability to handle unknown, time-varying systems, 2) It gives known bounds on parameter update rates, 3) We give an analytic proof of its convergence and its stability, and 4) It has a simple digital implementation through a control system such as the Experimental Physics and Industrial Control System (EPICS). Because this technique is model independent it may be useful as a real-time, in-hardware, feedback-based optimization scheme for uncertain and time-varying systems. In particular, it is robust enough to handle uncertainty due to coupling, thermal cycling, misalignments, and manufacturing imperfections. As a result, it may be used as a fine-tuning supplement for existing accelerator tuning/control schemes. We present multi-particle simulation results demonstrating the scheme’s ability to simultaneously adaptively adjust the set points of twenty two quadrupole magnets and two RF buncher cavities in the Los Alamos Neutron Science Center Linear Accelerator’s transport region, while the beam properties and RF phase shift are continuously varying. The tuning is based only on beam current readings, without knowledge of particle dynamics. We also present an outline of how to implement this general scheme in software for optimization, and in hardware for feedback-based control/tuning, for a wide range of systems.

42 ENGINEERING↗