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Results for “optimization analysis”

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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Adjoint approach to calculating shape gradients for three-dimensional magnetic confinement equilibria

The shape gradient quantifies the change in some figure of merit resulting from differential perturbations to a shape. Shape gradients can be applied to gradient-based optimization, sensitivity analysis and tolerance calculation. An efficient technique for computing the shape gradient for toroidal three-dimensional magnetohydrodynamic (MHD) equilibria is introduced. The method is based on the self-adjoint property of the equations for driven perturbations of MHD equilibria and is similar to the Onsager symmetry of transport coefficients. Two versions of the shape gradient are considered. One describes the change in a figure of merit due to an arbitrary displacement of the outer flux surface; the other describes the change in the figure of merit due to the displacement of a coil. The method is implemented for several example figures of merit and compared with direct calculation of the shape gradient. In these examples the adjoint method reduces the number of equilibrium computations by factors of $O(N)$ , where $N$ is the number of parameters used to describe the outer flux surface or coil shapes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

X-ray Emission Spectroscopy as an in Situ Diagnostic Tool for X-ray Crystallography of Metalloproteins Using an X-ray Free-Electron Laser

Serial femtosecond crystallography (SFX) using the ultrashort X-ray pulses from a X-ray free-electron laser (XFEL) provides a new way of collecting structural data at room temperature that allows for following the reaction in real time after initiation. XFEL experiments are conducted in a shot-by-shot mode as the sample is destroyed and replenished after each X-ray pulse, and therefore, monitoring and controlling the data quality by using in situ diagnostic tools is critical. To study metalloenzymes, we developed the use of simultaneous collection of X-ray diffraction of crystals along with X-ray emission spectroscopy (XES) data that is used as a diagnostic tool for crystallography, by monitoring the chemical state of the metal catalytic center. We have optimized data analysis methods and sample delivery techniques for fast and active feedback to ensure the quality of each batch of samples and the turnover of the catalytic reaction caused by reaction triggering methods. Here, we describe this active in situ feedback system using Photosystem II as an example that catalyzes the oxidation of H2O to O2at the Mn4CaO5active site. We used the first moments of the Mn Kβ1,3emission spectra, which are sensitive to the oxidation state of Mn, as the primary diagnostics. This approach is applicable to different metalloproteins to determine the integrity of samples and follow changes in the chemical states of the reaction that can be initiated by light or activated by substrates and offers a metric for determining the diffraction images that are used for the final data sets.

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

X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates

Enzyme reactivity is often enhanced by changes in oxidation state, spin state, and metal-ligand covalency of associated metallocofactors. The development of spectroscopic methods for studying these processes coincidentally with structural rearrangements is essential for elucidating metalloenzyme mechanisms. Herein, we demonstrate the feasibility of collecting X-ray emission spectra of metalloenzyme crystals at a third-generation synchrotron source. In particular, we report the development of a von Hamos spectrometer for the collection of Fe Kβ emission optimized for analysis of dilute biological samples. Here, we further showcase its application in crystals of the immunosuppressive heme-dependent enzyme indoleamine 2,3-dioxygenase. Spectra from protein crystals in different states were compared with relevant reference compounds. Complementary density functional calculations assessing covalency support our spectroscopic analysis and identify active site conformations that correlate to high- and low-spin states. These experiments validate the suitability of an X-ray emission approach for determining spin states of previously uncharacterized metalloenzyme reaction intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Uncleaved prefusion-optimized gp140 trimers derived from analysis of HIV-1 envelope metastability

The trimeric HIV-1 envelope glycoprotein (Env) is critical for host immune recognition and neutralization. Despite advances in trimer design, the roots of Env trimer metastability remain elusive. Here we investigate the contribution of two Env regions to metastability. First, we computationally redesign a largely disordered bend in heptad region 1 (HR1) of SOSIP trimers that connects the long, central HR1 helix to the fusion peptide, substantially improving the yield of soluble, well-folded trimers. Structural and antigenic analyses of two distinct HR1 redesigns confirm that redesigned Env closely mimics the native, prefusion trimer with a more stable gp41. Next, we replace the cleavage site between gp120 and gp41 with various linkers in the context of an HR1 redesign. Electron microscopy reveals a potential fusion intermediate state for uncleaved trimers containing short but not long linkers. Together, these results outline a general approach for stabilization of Env trimers from diverse HIV-1 strains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Analysis of oscillation characteristics and optimal conditions for high power operation of Gyrotron FU CW GIII

The oscillation characteristics of Gyrotron FU CW GIII and its wave frequency and output power dependences on the magnetic field strength, the gun coil current, and the anode voltage were investigated experimentally. The experimental results were analyzed theoretically using a self-consistent code that included the electron properties in the cavity, corresponding to the actual operating conditions in the experiments. As a result, it was found that the variation in frequency with the magnetic field strength was related to an axial profile change in the electromagnetic wave in the cavity. In addition, the optimal condition that gives the maximum output power was found to be determined by the pitch factor rather than by the electron beam radius under the given operating conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Study on neutronic of very small Pb - Bi cooled no-onsite refueling nuclear power reactor (VSPINNOR)

A conceptual design study on Very Small Pb-Bi No-Onsite Refueling Cooled Nuclear Reactor (VSPINNOR) with Uranium nitride fuel using MCNPX program has been performed. In this design the reactor core is divided into three regions with different enrichment. At the center of the core is laid fuel without enrichment (internal blanket). While for the outer region using fuel enrichment variations. VSPINNOR fast reactor was operated for 10 years without refueling. Neutronic analysis shows optimized result of VSPINNOR has a core of 50 cm radius and 100 cm height with 300 MWth thermal power output at 60% fuel fraction that can be operated 18 years without refueling or fuel shuffling.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Short-circuit current density imaging of crystalline silicon solar cells via lock-in thermography: Robustness and simplifications

Spatially resolved determination of solar cell parameters is beneficial for loss analysis and optimization of conversion efficiency. One key parameter that has been challenging to access by an imaging technique on solar cell level is short-circuit current density. This work discusses the robustness of a recently suggested approach to determine short-circuit current density spatially resolved based on a series of lock-in thermography images and options for a simplified image acquisition procedure. For an accurate result, one or two emissivity-corrected illuminated lock-in thermography images and one dark lock-in thermography image have to be recorded. The dark lock-in thermography image can be omitted if local shunts are negligible. Furthermore, it is shown that omitting the correction of lock-in thermography images for local emissivity variations only leads to minor distortions for standard silicon solar cells. Hence, adequate acquisition of one image only is sufficient to generate a meaningful map of short-circuit current density. Beyond that, this work illustrates the underlying physics of the recently proposed method and demonstrates its robustness concerning varying excitation conditions and locally increased series resistance. Experimentally gained short-circuit current density images are validated for monochromatic illumination in comparison to the reference method of light-beam induced current.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The shallow water equations as a hybrid flow model for the numerical and experimental analysis of hydro power stations

The numerical analysis of hydro power stations is an important method of the hydraulic design and is used for the development and optimisation of hydro power stations in addition to the experiments with the physical submodel of a full model in the hydraulic laboratory. For the numerical analysis, 2D and 3D models are appropriate and commonly used.The 2D models refer mainly to the shallow water equations (SWE), since for this flow model a large experience on a wide field of applications for the flow analysis of numerous problems in hydraulic engineering already exists. Often, the flow model is verified by in situ measurements. In order to consider 3D flow phenomena close to singularities like weirs, hydro power stations etc. the development of a hybrid fluid model is advantageous to improve the quality and significance of the global model. Here, an extended hybrid flow model based on the principle of the SWE is presented. The hybrid flow model directly links the numerical model with the experimental data, which may originate from physical full models, physical submodels and in-situ measurements. Hence a wide field of application of the hybrid model emerges including the improvement of numerical models and the strong coupling of numerical and experimental analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Electron reflection in thermionic energy converters

We investigate the impact of electron reflection on space charge in thermionic energy converters. Using the particle-in-cell code Warp3D, we simulate electron reflection and discover that specular and diffuse reflection produce fundamentally distinct behavior. Our simulations suggest that the effects of reflection may have been misidentified in experiments as anomalously large gap sizes. As a result, electron reflection may significantly alter the analysis and optimization of real-world converters.

Lim, Ian T.↗
DOE OSTI2016

Analysis of the effects of mismatched errors on coherent beam combining based on a self-imaging waveguide

A theoretical model of coherent beam combining (CBC) based on a self-imaging waveguide (SIW) is built and the effects of mismatched errors on SIW-based CBC are simulated and analysed numerically. With the combination of the theoretical model and the finite difference beam propagation method, two main categories of errors, assembly and nonassembly errors, are numerically studied to investigate their effect on the beam quality by using the M{sup 2} factor. The optimisation of the SIW and error control principle of the system is briefly discussed. The generalised methodology offers a good reference for investigating waveguide-based high-power coherent combining of fibre lasers in a comprehensive way. (lasers and laser beams)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Generation of gamma radiation by a subterawatt ultrashort laser pulse: optimisation of preplasma and pulse duration

We report an experimental and numerical study of the acceleration of electrons in a plasma interacting with a subterawatt laser pulse (intensity of ∼3 × 10{sup 18} W cm{sup −2} at a pulse duration of 50 fs). A preplasma layer on the surface of a molybdenum target is formed by an additional laser pulse with a duration of 8 ns and an intensity of ∼2 × 10{sup 12} W cm{sup −2}. It is shown that an increase in the laser pulse duration to 1700 fs at a constant energy (and a proportional decrease in intensity) leads to an increase in the yield of bremsstrahlung γ-radiation by more than an order of magnitude when the nanosecond pulse is ahead of the femtosecond one by 15 − 25 ns. Interferometry data and results of diagnostics of optical and γ-radiation of a plasma demonstrate that the collisional ionisation of atoms by electrons oscillating in the field of such a laser pulse plays an essential role in the formation of electron density profile. The sensitivity of the described effect to the level of amplified spontaneous emission is determined, despite the nanosecond pulse impact. Numerical simulations show that at a large pulse duration, the acceleration of electrons is stipulated by the beaking of plasma waves excited during stimulated Raman scattering of laser radiation. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

SAM Two-Phase Flow Model Development and Applications for Operational Transients in Advanced Reactors

As advanced nuclear technologies continue to develop, the need for the flexible operation and generation of these advanced reactors becomes necessary to maximize economic potential. As large-scale experiments are not always feasible, modeling and simulations of advanced reactors play a crucial role in design optimization and analysis. The SAM (System Analysis Module) code developed at Argonne National Laboratory is a state-of-the-art system-level thermal-hydraulic code aimed at simulating advanced reactor systems. Recent code developments have implemented two-phase flow modeling using the homogeneous equilibrium model, and a new steam generator component has been developed to utilize the two-phase flow implementation. In addition to verification tests, a load-following simulation was performed to model a realistic load-following transient in a proposed integrated system consisting of a conceptual advanced reactor known as the Advanced Burner Test Reactor (ABTR) and thermal energy storage (TES) tanks. The integrated system model uses two large TES tanks designed for sodium and a model helical coil steam generator to simulate the operational load-following transient. The flow rates of the feedwater and secondary loops are regulated to meet a prescribed steam generator load consistent with the electricity demand over a 24-h period. In conclusion, the results found the ABTR system was able to maintain stable reactor conditions and primary- and secondary-side characteristics over the course of the load-following transient.

Advanced Burner Test Reactor (ABTR)↗
DOE OSTI2015

Paper-64 constraints on reionization: The 21 cm power spectrum at z = 8.4

In this paper, we report new limits on 21 cm emission from cosmic reionization based on a 135 day observing campaign with a 64-element deployment of the Donald C. Backer Precision Array for Probing the Epoch of Reionization in South Africa. This work extends the work presented in Parsons et al. with more collecting area, a longer observing period, improved redundancy-based calibration, improved fringe-rate filtering, and updated power-spectral analysis using optimal quadratic estimators. The result is a new 2σ upper limit on Δ{sup 2}(k) of (22.4 mK){sup 2} in the range 0.15<k<0.5h Mpc{sup −1} at z = 8.4. This represents a three-fold improvement over the previous best upper limit. As we discuss in more depth in a forthcoming paper, this upper limit supports and extends previous evidence against extremely cold reionization scenarios. We conclude with a discussion of implications for future 21 cm reionization experiments, including the newly funded Hydrogen Epoch of Reionization Array.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Evidence for a universal Fermi-liquid scattering rate throughout the phase diagram of the copper-oxide superconductors

Abstract The phase diagram of the cuprate superconductors continues to pose formidable scientific challenges. While these materials are typically viewed as doped Mott insulators, it is well known that they are Fermi liquids at high hole-dopant concentrations. It was recently demonstrated that at moderate doping, in the pseudogap (PG) region of the phase diagram, the charge carriers are also best described as a Fermi liquid. Nevertheless, the relationship between the two Fermi-liquid (FL) regions and the nature of the strange-metal (SM) state at intermediate doping have remained unsolved. Here we show for the case of the model cuprate superconductor HgBa 2 CuO 4+ δ that the normal-state transport scattering rate determined from the cotangent of the Hall angle remains quadratic in temperature across the PG temperature, upon entering the SM state, and that it is doping-independent below optimal doping. Analysis of prior transport results for other cuprates reveals that this behavior is universal throughout the entire phase diagram and points to a pervasive FL transport scattering rate. These observations can be reconciled with a variety of other experimental results for the cuprates upon considering the possibility that the PG phenomenon is associated with the gradual, non-uniform localization of one hole per planar CuO 2 unit.

Barišić, N.↗
DOE OSTI2020

Distributed Aerodynamic Control using Active Trailing-Edge Flaps for Large Wind Turbines

This work presents a numerical framework to investigate distributed aerodynamic control devices for application in large wind turbines. Tool capabilities were extended to facilitate multiple aerodynamic polar tables. The airfoil aerodynamics characteristics were automatically determined, and blade-pitch, generator-torque, and trailing-edge-flap controllers were tuned in-the-loop according to a specific blade design. This automated workflow allows analysis and optimization of trailing-edge flaps, enabling codesign studies. Results targeted reductions of root-flap-bending moment derivatives. The applied trailing-edge-flap control reduced the standard deviation of root-flap-bending moments by more than 6% and benefit related parameters, e.g., reduce blade-tip deflections, by up to 8%. Because of varying thrust distributions along the blade span, different flap designs have nonlinear characteristics in terms of the control objective and show best performance when located at the radial position with maximum thrust. In general, larger flaps provide a greater influence to reduce the target control objective.

17 WIND ENERGY↗
DOE OSTI2017

Use of DAGMan in CRAB3 to improve the splitting of CMS user jobs

CRAB3 is a workload management tool used by CMS physicists to analyze data acquired by the Compact Muon Solenoid (CMS) detector at the CERN Large Hadron Collider (LHC). Research in high energy physics often requires the analysis of large collections of files, referred to as datasets. The task is divided into jobs that are distributed among a large collection of worker nodes throughout the Worldwide LHC Computing Grid (WLCG). Splitting a large analysis task into optimally sized jobs is critical to efficient use of distributed computing resources. Jobs that are too big will have excessive runtimes and will not distribute the work across all of the available nodes. However, splitting the project into a large number of very small jobs is also inefficient, as each job creates additional overhead which increases load on infrastructure resources. Currently this splitting is done manually, using parameters provided by the user. However the resources needed for each job are difficult to predict because of frequent variations in the performance of the user code and the content of the input dataset. As a result, dividing a task into jobs by hand is difficult and often suboptimal. In this work we present a new feature called “automatic splitting” which removes the need for users to manually specify job splitting parameters. We discuss how HTCondor DAGMan can be used to build dynamic Directed Acyclic Graphs (DAGs) to optimize the performance of large CMS analysis jobs on the Grid. We use DAGMan to dynamically generate interconnected DAGs that estimate the processing time the user code will require to analyze each event. This is used to calculate an estimate of the total processing time per job, and a set of analysis jobs are run using this estimate as a specified time limit. Some jobs may not finish within the alloted time; they are terminated at the time limit, and the unfinished data is regrouped into smaller jobs and resubmitted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Early events in G-quadruplex folding captured by time-resolved small-angle X-ray scattering

Abstract Time-resolved small-angle X-ray experiments are reported here that capture and quantify a previously unknown rapid collapse of the unfolded oligonucleotide as an early step in the folding of hybrid 1 and hybrid 2 telomeric G-quadruplex structures. The rapid collapse, initiated by a pH jump, is characterized by an exponential decrease in the radius of gyration from 24.3 to 12.6 Å. The collapse is monophasic and is complete in <600 ms. Additional hand-mixing pH-jump kinetic studies show that slower kinetic steps follow the collapse. The folded and unfolded states at equilibrium were further characterized by SAXS studies and other biophysical tools, showing that G4 unfolding was complete at alkaline pH, but not in LiCl solution as is often claimed. The SAXS Ensemble Optimization Method analysis reveals models of the unfolded state as a dynamic ensemble of flexible oligonucleotide chains with a variety of transient hairpin structures. These results suggest a G4 folding pathway in which a rapid collapse, analogous to molten globule formation seen in proteins, is followed by a confined conformational search within the collapsed particle to form the native contacts ultimately found in the stable folded form.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗