SEARCH · Engineering Papers

Results for “large deviations”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,009 records · Page 56

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Bose-Einstein condensation phenomenology in systems with repulsive interactions

The role of repulsive interactions in statistical systems of Bose particles is investigated. Three different phenomenological frameworks are considered: A mean-field model, an excluded volume model, and a model with a medium-dependent effective mass. All three models are tuned to yield similar equations of state, with only minor deviations from the ideal Bose gas at small chemical potentials. Our analysis indicates, however, that these models lead to qualitatively different results for the Bose-Einstein condensation phenomenon. We discuss the different aspects of this phenomenon, namely, an onset of the Bose-Einstein condensation, particle number fluctuations, and a behavior of the Bose condensate. The obtained results can be helpful for interpreting the lattice QCD data at small temperature and large isospin chemical potential and the data on multiple pion production in high-energy nuclear collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Introducing a multiscale feature integration network for inpainting with applications to enhanced CMB map reconstruction

We introduce a novel neural network, SkyReconNet, which combines the expanded receptive fields of dilated convolutional layers along with standard convolutions, to capture both the global and local features for reconstructing the missing information in an image. We implement our network to inpaint the masked regions in a full-sky cosmic microwave background (CMB) map. Inpainting CMB maps is a particularly formidable challenge when dealing with extensive and irregular masks, such as galactic masks which can obscure substantial fractions of the sky. The hybrid design of SkyReconNet leverages the strengths of standard and dilated convolutions to accurately predict CMB fluctuations in the masked regions by effectively utilizing the information from surrounding unmasked areas. During training, the network optimizes its weights by minimizing a composite loss function that combines the structural similarity index measure (SSIM) and mean squared error (MSE). SSIM preserves the essential structural features of the CMB, ensuring an accurate and coherent reconstruction of the missing CMB fluctuations, while MSE minimizes the pixelwise deviations, thus enhancing the overall accuracy of the predictions. The predicted CMB maps and their corresponding angular power spectra align closely with the targets, achieving the performance limited only by the fundamental uncertainty of cosmic variance. The network’s generic architecture enables application to other physics-based challenges involving data with missing or defective pixels, systematic artifacts, etc. In conclusion, our results demonstrate its effectiveness in addressing the challenges posed by large irregular masks, offering a significant inpainting tool not only for CMB analyses but also for image-based experiments across disciplines where such data imperfections are prevalent.

Cosmic microwave background↗

NASA NTRS2018

Electrolyzer Exergy Analysis for an Environmental Control and Life Support System

An exergy based analysis of the Environmental Control and Life Support System (ECLSS) aboard the International Space Station (ISS) is conducted to assess its overall performance. Exergy is chosen as a measure of performance because it accounts for both the first and second laws of thermodynamics. The exergy efficiency of a system is first defined as the total exergy destroyed by the system relative to the total exergy input to the system. To determine the ECLSS exergy efficiency, the system is divided into constituent subsystems which in turn are divided into assemblies and components. Based on this system decomposition, exergy balances are derived for each assembly or component. Exergy balances and supporting calculations are implemented in MATLAB® code. The major subsystems of the ECLSS considered in this analysis include the Atmosphere Revitalization Subsystem (ARS), Atmosphere Control and Supply Subsystem (ACS), Temperature and Humidity Control Subsystem (THC), Water Recovery and Management Subsystem (WRM), and Waste Management Subsystem (WM). This paper focuses on the ARS and its constituent assemblies and components. Exergy efficiency of the ARS and its constituent assemblies and components is first presented. The Oxygen Generation Assembly (OGA), an assembly within the ARS, is then highlighted because the exergy destruction by the OGA is a large magnitude contributor to the overall exergy destruction of the ECLSS. The OGA produces oxygen to meet the crew's metabolic demand via water electrolysis in a proton exchange membrane (PEM) electrolyzer. The exergy destruction of the OGA's PEM electrolyzer is a function of the amount of oxygen produced, which determines the necessary current density and voltage drop across the PEM electrolyzer. In addition, oxygen production in the PEM electrolyzer requires deviation from the Nernst potential, presenting trade-offs between the exergy efficiency and critical life support functions. The results of parametric studies of PEM electrolyzer performance are presented with an emphasis on the impacts of polarization and operational conditions on exergy efficiency.

Chow, Raymond↗

DOE OSTI2020

Inexact convex relaxations for AC optimal power flow: Towards AC feasibility

Convex relaxations of AC optimal power flow (AC-OPF) problems have attracted significant interest as in several instances they provably yield the global optimum to the original non-convex problem. If, however, the relaxation is inexact, the obtained solution is not AC-feasible. The quality of the obtained solution is essential for several practical applications of AC-OPF, but detailed analyses are lacking in existing literature. Here, this paper aims to cover this gap. We provide an in-depth investigation of the solution characteristics when convex relaxations are inexact, we assess the most promising AC feasibility recovery methods for large-scale systems, and we propose two new metrics that lead to a better understanding of the quality of the identified solutions. We perform a comprehensive assessment on 96 different test cases, ranging from 14 to 3120 buses, and we show the following: (i) Despite an optimality gap of less than 1%, several test cases still exhibit substantial distances to both AC feasibility and local optimality and the newly proposed metrics characterize these deviations. (ii) Penalization methods fail to recover an AC-feasible solution in 15 out of 45 test cases. (iii) The computational benefits of warm-starting non-convex solvers have significant variation, but a computational speedup exists in over 75% of cases.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Comparative study of two Saccharomyces cerevisiae strains with kinetic models at genome-scale

The parameterization of kinetic models requires measurement of fluxes and/or metabolite levels for a base strain and a few genetic perturbations thereof. Unlike stoichiometric models that are mostly invariant to the specific strain, it remains unclear whether kinetic models constructed for different strains of the same species have similar or significantly different kinetic parameters. This important question underpins the applicability range and prediction limits of kinetic reconstructions. To this end, herein we parameterize two separate large-scale kinetic models using K-FIT with genome-wide coverage corresponding to two distinct strains of Saccharomyces cerevisiae: CEN.PK 113-7D strain (model k-sacce306-CENPK), and growth-deficient BY4741 (isogenic to S288c; model k-sacce306-BY4741). The metabolic network for each model contains 306 reactions, 230 metabolites, and 119 substrate-level regulatory interactions. The two models (for CEN.PK and BY4741) recapitulate, within one standard deviation, 77% and 75% of the fitted dataset fluxes, respectively, determined by 13 C metabolic flux analysis for wild-type and eight single-gene knockout mutants of each strain. Strain-specific kinetic parameterization results indicate that key enzymes in the TCA cycle, glycolysis, and arginine and proline metabolism drive the metabolic differences between these two strains of S. cerevisiae. Our results suggest that although kinetic models cannot be readily used across strains as stoichiometric models, they can capture species-specific information through the kinetic parameterization process.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

maranasgroup/yeastsMFA

The parameterization of kinetic models requires measurement of fluxes and/or metabolite levels for a base strain and a few genetic perturbations thereof. Unlike stoichiometric models that are mostly invariant to the specific strain, it remains unclear whether kinetic models constructed for different strains of the same species have similar or significantly different kinetic parameters. This important question underpins the applicability range and prediction limits of kinetic reconstructions. To this end, herein we parameterize two separate large-scale kinetic models using K-FIT with genome-wide coverage corresponding to two distinct strains of Saccharomyces cerevisiae: CEN.PK 113-7D strain (model k-sacce306-CENPK), and growth-deficient BY4741 (isogenic to S288c; model k-sacce306-BY4741). The metabolic network for each model contains 306 reactions, 230 metabolites, and 119 substrate-level regulatory interactions. The two models (for CEN.PK and BY4741) recapitulate, within one standard deviation, 77% and 75% of the fitted dataset fluxes, respectively, determined by 13C metabolic flux analysis for wild-type and eight single-gene knockout mutants of each strain. Strain-specific kinetic parameterization results indicate that key enzymes in the TCA cycle, glycolysis, and arginine and proline metabolism drive the metabolic differences between these two strains of S. cerevisiae. Our results suggest that although kinetic models cannot be readily used across strains as stoichiometric models, they can capture species-specific information through the kinetic parameterization process.

Dinh, Hoang↗

DOE OSTI2023

maranasgroup/k-sacce306

The parameterization of kinetic models requires measurement of fluxes and/or metabolite levels for a base strain and a few genetic perturbations thereof. Unlike stoichiometric models that are mostly invariant to the specific strain, it remains unclear whether kinetic models constructed for different strains of the same species have similar or significantly different kinetic parameters. This important question underpins the applicability range and prediction limits of kinetic reconstructions. To this end, herein we parameterize two separate large-scale kinetic models using K-FIT with genome-wide coverage corresponding to two distinct strains of Saccharomyces cerevisiae: CEN.PK 113-7D strain (model k-sacce306-CENPK), and growth-deficient BY4741 (isogenic to S288c; model k-sacce306-BY4741). The metabolic network for each model contains 306 reactions, 230 metabolites, and 119 substrate-level regulatory interactions. The two models (for CEN.PK and BY4741) recapitulate, within one standard deviation, 77% and 75% of the fitted dataset fluxes, respectively, determined by 13C metabolic flux analysis for wild-type and eight single-gene knockout mutants of each strain. Strain-specific kinetic parameterization results indicate that key enzymes in the TCA cycle, glycolysis, and arginine and proline metabolism drive the metabolic differences between these two strains of S. cerevisiae. Our results suggest that although kinetic models cannot be readily used across strains as stoichiometric models, they can capture species-specific information through the kinetic parameterization process.

Dinh, Hoang↗

DOE OSTI2023

Increased power gains from wake steering control using preview wind direction information

Abstract. Yaw controllers typically rely on measurements taken at the wind turbine, resulting in a slow reaction to wind direction changes and subsequent power losses due to misalignments. Delayed yaw action is especially problematic in wake steering operation because it can result in power losses when the yaw misalignment angle deviates from the intended one due to a changing wind direction. This study explores the use of preview wind direction information for wake steering control in a two-turbine setup with a wind speed in the partial load range. For these conditions and a simple yaw controller, results from an engineering model identify an optimum preview time of 90 s. These results are validated by forcing wind direction changes in a large-eddy simulation model. For a set of six simulations with large wind direction changes, the average power gain from wake steering increases from only 0.44 % to 1.32 %. For a second set of six simulations with smaller wind direction changes, the average power gain from wake steering increases from 1.24 % to 1.85 %. Low-frequency fluctuations are shown to have a larger impact on the performance of wake steering and the effectiveness of preview control, in particular, than high-frequency fluctuations. From these results, it is concluded that the benefit of preview wind direction control for wake steering is substantial, making it a topic worth pursuing in future work.

17 WIND ENERGY↗

NASA NTRS1978

Characterization of the non axial thrust generated by large solid propellant rocket motors in three axis stabilized ascent

Nonaxial thrusts produced by solid rocket motors during three-axis stabilized attitude control have been determined from ascent experience on twenty three Burner II, Burner IIA and Block 5D-1 upper stage vehicles. A data base representing four different rocket motor designs (three spherical and one extended spherical) totaling twenty five three-axis stabilized firings is generated. Solid rocket motor time-varying resultant and lateral side force vector magnitudes, directions and total impulses, and roll torque couple magnitudes, directions, and total impulses are tabulated in the appendix. Population means and three sigma deviations are plotted. Existing applicable ground test side force and roll torque magnitudes and total impulses are evaluated and compared to the above experience data base. Within the spherical motor population, the selected AEDC ground test data consistently underestimated experienced motor side forces, roll torques and total impulses. Within the extended spherical motor population, the selected AEDC test data predicted experienced motor side forces, roll torques, and total impulses, with surprising accuracy considering the very small size of the test and experience populations.

Kosmann, W. J.↗

DOE OSTI2020

Point defect evolution under irradiation: Finite size effects and spatio-temporal correlations

The evolution of point defect concentrations under irradiation is controlled by their diffusion properties, and by their formation and elimination mechanisms. The latter includes the mutual recombination of vacancies and interstitials, and the elimination of point defects at sinks. Two models are traditionally used to predict the defect concentration evolution, the standard rate theory (SRT) and the atomistic kinetic Monte Carlo (AKMC). We show in this work a large discrepancy in the defect concentrations between both methods when the average number of defects in the AKMC simulation box is close or lower than one. The reason is that AKMC naturally captures strong space and time correlations between vacancies and interstitials generated by the finite size of the periodic simulation box. These correlations strongly affect the recombination rate and the point defect concentrations. SRT fails to predict such correlations, and the corresponding solution deviates from the more accurate solution given by the AKMC simulation under similar conditions. These finite size correlation effects are strong when the elimination of point defects occurs by recombination only, but can still be significant in the presence of sinks. In order to account for the spacio-temporal correlation in a continuum framework, we introduce a Correlated Pair Theory (CPT). This theory fully takes into account the correlations between vacancy and interstitial pairs and predicts point defect concentrations in good agreement with AKMC simulations. Inversely, if the goal is for the AKMC to reproduce defect concentrations in bulk using small simulation boxes, the naturally occurring correlations need to be corrected. We show here that the CPT can be used to modify the elimination rates in the AKMC simulations, so as to yield point defect concentrations in agreement with SRT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1987

Utilization of Global Reference Atmosphere Model (GRAM) for shuttle entry

At high latitudes, dispersions in values of density for the middle atmosphere from the Global Reference Atmosphere Model (GRAM) are observed to be large, particularly in the winter. Trajectories have been run from 28.5 deg to 98 deg. The critical part of the atmosphere for reentry is 250,000 to 270,000 ft. 250,000 ft is the altitude where the shuttle trajectory levels out. For ascending passes the critical region occurs near the equator. For descending entries the critical region is in northern latitudes. The computed trajectory is input to the GRAM, which computes means and deviations of atmospheric parameters at each point along the trajectory. There is little latitude dispersion for the ascending passes; the strongest source of deviations is seasonal; however, very wide seasonal and latitudinal deviations are exhibited for the descending passes at all orbital inclinations. For shuttle operations the problem is control to maintain the correct entry corridor and avoid either aerodynamic skipping or excessive heat loads.

Joosten, Kent↗

NASA NTRS1992

Gravity field improvement using global positioning system data from TOPEX/Poseidon - A covariance analysis

The TOPEX/Poseidon satellite data can be used to improve the knowledge of the earth's gravitational field. The GPS data are especially useful for improving the gravity field over the world's oceans, where the current tracking data are sparse. Using realistic scenario for processing 10 days of GPS data, a covariance analysis is performed to obtain the expected improvement to the GEM-T2 gravity field. The large amount of GPS data and the large number of parameters (1979 parameters for the gravity field, plus carrier-phase biases, etc.) required special filtering techniques for efficient solution. The gravity-bin technique is used to compute the covariance matrix associated with the spherical harmonic gravity field. The covariance analysis shows that the GPS data from one 10-day arc of TOPEX/Poseidon with no a priori constraints can resolve medium degree and order (3-26) parameters with sigmas (standard deviations) that are an order of magnitude smaller than the corresponding sigmas of GEM-T2. When the information from GEM-T2 is combined with the TOPEX/Poseidon GPS measurements, an order-of-magnitude improvement is observed in low- and medium-degree terms with significant improvements spread over a wide range of degree and order.

Bertiger, Willy I.↗

DOE OSTI2025

Optimizing flow condensation models for next-generation refrigerants in axial micro-fin aluminum tubes

To support the transition to next-generation refrigerants, accurate modelling of heat transfer and pressure drop is essential for designing efficient heat exchangers. Current models, largely based on traditional refrigerants and unexpanded micro-fin tubes, may not reliably predict performance for new refrigerants and expanded micro-fin geometries. This study evaluates four condensation models using experimental data for six A2L refrigerants: R-32, R-454B, R-454C, R-455A, R-1234yf, and R-1234ze(E). For heat transfer models, the Han and Lee (2005) model initially yields the best accuracy (mean absolute Deviation, MAD = 22.1%). To further improve predictions, a correction factor reduces the Cavallini et al. (2009) model’s MAD from 68.2% to 15.4%, while optimization of the Kedzierski and Goncalves (1997) model achieves a MAD of 13.1%. For pressure drop, the Cavallini et al. (1997) model proves most accurate (MAD = 6.4%), with the simpler Haraguchi et al. (1993) model also effective (MAD = 9.4%). Keywords: Flow condensation models, heat transfer coefficient, frictional pressure drop, next-generation refrigerants, aluminum micro-fin tubes

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗

DOE OSTI2022

Stealthy Cyber Anomaly Detection On Large Noisy Multi-material 3D Printer Datasets Using Probabilistic Models

As Additive Layer Manufacturing (ALM) becomes pervasive in industry, its applications in safety critical component manufacturing are being explored and adopted. However, ALM's reliance on embedded computing renders it vulnerable to tampering through cyber-attacks. Sensor instrumentation of ALM devices allows for rigorous process and security monitoring, but also results in a massive volume of noisy data for each run. As such, in-situ, near-real-time anomaly detection is very challenging. The ideal algorithm for this context is simple, computationally efficient, minimizes false positives, and is accurate enough to resolve small deviations. In this paper, we present a probabilistic-model-based approach to address this challenge. To test our approach, we analyze current measurements from a polymer composite 3D printer during emulated tampering attacks. Our results show that our approach can consistently and efficiently locate small changes in the presence of substantial operational noise.

Yoginath, Srikanth↗

DOE OSTI2024

Characterising the Higgs boson with ATLAS data from the LHC Run-2

The Higgs boson was discovered by the ATLAS and CMS Collaborations in 2012 using data from Run 1 of the Large Hadron Collider (2010 2012). In Run 2 (2015 2018), about 140 fb -1 of proton–proton collisions at a centre-of-mass energy of 13 TeV were collected by the ATLAS experiment. This review presents the most important Run 2 results obtained by the ATLAS Collaboration regarding the properties of the Higgs boson and its interactions with other particles. The performed studies significantly enhance the understanding of the Higgs boson, while hunting for deviations from the predictions of the Standard Model of particle physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Superspin renormalization and slow relaxation in random spin systems

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-12 systems. Our formalism is suitable for systems with U(1) and Z2 symmetries, and we apply it to chains of randomly positioned spins with dipolar XX+YY interactions, as arise in Rydberg quantum simulators and other platforms. The formalism generates a sequence of effective Hamiltonians that provide approximate descriptions for dynamics on successively smaller energy scales. These effective Hamiltonians involve “superspins”: two-level collective degrees of freedom constructed from (anti)aligned microscopic spins. Conserved densities can then be understood as relaxing via coherent collective spin flips. For the well-studied simpler case of randomly interacting nearest-neighbor XX+YY chains, the superspins reduce to single spins. Our formalism also leads to a numerical method capable of simulating the dynamics up to an otherwise inaccessible combination of large system size and late time. Focusing on disorder-averaged infinite-temperature autocorrelation functions, in particular the spin survival probability Sp¯(t), we demonstrate quantitative agreement between our algorithm and exact diagonalization (ED) at low but nonzero frequencies. Such agreement holds for chains with nearest-neighbor, next-nearest-neighbor, and long-range dipolar interactions. Our results indicate decay of Sp¯(t) slower than any power law and feature no significant deviation from the ∼1/ln2(t) asymptote expected from the infinite-randomness fixed-point of the nearest-neighbor model. We also apply the RSRG-X formalism to two-dimensional long-range systems of moderate size and find slow late-time decay of Sp¯(t).

Zhao, Yi J↗

DOE OSTI2024

Evaluation of Converter Performance Considering Static and Dynamic Device Part-to-Part Variability

This paper presents a methodology to incorporate and analyze the impact of semiconductor device part-to-part variation on power converter performance. By integrating extensive static and dynamic device characterization data with an automated compact model generation process that reflects manufacturing variability, device models with inherent variability features are utilized in converter simulations for a comprehensive assessment of performance impacts. The traditional converter performance evaluation process typically yields fixed efficiency values, often dismissing the inherent part-to-part variability caused by the manufacturing process of semiconductor devices. To address this limitation, a large population of devices was characterized to capture variations in static parameters-such as transfer, output, and capacitance characteristics-as well as dynamic behaviors, including switching losses. This data-driven approach enables the development of individual compact models, which were then integrated into converter simulations to evaluate efficiency ranges rather than single point estimated values. The converter simulation results show that part-to-part component variation can lead to significant efficiency deviations, exceeding several percentage points in high-power conversion applications. By offering a more accurate representation of converter behavior under real-world manufacturing conditions, this methodology enables designers to anticipate performance variability, improving the robustness of power converter designs.

device characterization↗