Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “reference model”

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.

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

At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A large-scale comparison of Artificial Intelligence and Data Mining (AI&DM) techniques in simulating reservoir releases over the Upper Colorado Region

In recent years, the Artificial Intelligence and Data Mining (AI&DM) models have become popular tools in assisting various aspects of reservoir operation. However, the practical uses are still rarely reported. Comparison experiment of many AI&DM models over a large number of reservoir cases is particularly valuable to help reservoir operators first examine the usefulness and transferability of different AI&DM models, and then identify the most stable and reliable AI&DM model in assist of various decision-making processes. In this study, a total of 12 AI&DM models with different parameterizations and simulation scenarios are comprehensively tested out and compared in simulating the controlled reservoir outflows of 33 reservoir cases over the Upper Colorado Region, United States. Results show that the Random Forecast and the Long-Short-Term-Memory model could consistently derive the best statistical performance than other models under the baseline simulation scenario. The employed AI&DM models could obtain satisfactory statistical interquartile ranges (25–75%) between [0.6–0.9], [0.3–0.8], and [0.2–0.8], for CORR, NSE, and KGE measurements, respectively, and [1.5–6.5], [–15 to 20], and [0.5–8.5] for the normalized RMSE, PBIAS and RSR measurements, respectively. Results also show Multi-Layer Perceptron model and Extreme Gradient Boosting Tree Algorithm produced more stable and superior performance than other models under more complex input scenarios. We also found that the performance of different AI&DM models are closely relevant to the reservoir elevations, sizes, and functionalities. Discussions were made about the sensitivity of AI&DM models’ parameterizations and the key advantages of AI&DM models over the rule-based reservoir models. We further identify that the main advantage of AI&DM models is the flexibility in designing input structures, whereas the rule-based simulation model is rather limited. Future studies were suggested regarding the best way reservoir operators and researchers could use, select, and apply different AI&DM models in simulating reservoir releases under different natural and modeling environments. Finally, this comparison study also serves as a reference and a piece of groundwork for further promoting the practical uses of AI&DM models in assisting reservoir operation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Hole Transfer in Dye-Sensitized Cesium Lead Halide Perovskite Photovoltaics: Effect of Interfacial Bonding

Lead halide perovskites have gained attention as an active material in solid-state dye-sensitized photovoltaics due to their high absorption of visible light and long charge-transport lengths. In perovskite-based dye-sensitized photovoltaic architectures the perovskite material is typically paired with a hole-transport material, such as spiro-OMeTAD, which extracts a hole from the photoexcited perovskite to generate free charge carriers. In this study, we explored two competing charge-transfer pathways at the interface between lead halide perovskite and spiro-OMeTAD: “through-bond” and “through-space”. For the through-bond pathway we use a segment of spiro-OMeTAD that contains methoxy linker groups, which will be referred to as “dye with methoxy linker groups” (DML). For the through-space pathway we use a segment of spiro-OMeTAD with removed linker groups, triphenylamine, which will be referred to as “dye”. Four atomistic models were studied: (I) a periodic cesium lead iodide (CsPbI3) perovskite nanowire (NW) that is paired with the dye molecule, (II) a periodic CsPbI3 perovskite NW paired with the DML molecule where the linker groups form coordination bond to the surface of the nanowire, (III) a CsPbI 3 perovskite thin film (TF) paired with the dye molecule, and (IV) a CsPbI 3 perovskite TF paired with the DML molecule. Charge-transfer dynamics, providing rates of electron/hole relaxation and relaxation pathways, are calculated using reduced density matrix formalism using Redfield theory. Finally, it was found that the terminal surface of the perovskite (Pb–I vs Cs–I) has important implications for energetic alignment at the perovskite–dye interface due to band bending. Finally, computed charge-transfer rates match well with upper and lower bounds of reported experimental results where “fast” picosecond rates correspond to through-bond pathway and “slow” nanosecond rates correspond to through-space.

14 SOLAR ENERGY↗
DOE OSTI2010

Dynamic free energies, cage escape trajectories, and glassy relaxation in dense fluids of uniaxial hard particles

We extend the naïve mode coupling theory and nonlinear Langevin equation theory of coupled translational-rotational activated dynamics in dense fluids of uniaxial hard particles to more anisotropic rods, and mechanistically analyze in depth the dynamic free-energy surface, hopping process, kinetic vitrification, and fragility. Universal behavior is predicted for the transient center-of-mass (CM) localization length and angle based on a differential volume fraction that quantifies the distance from the dynamic crossover and proper geometric nondimensionalization of the localization quantities. The thermally activated real space cage escape process is increasingly controlled by the CM translation relative to the rotational motion as the particle aspect ratio grows. The mean first passage or structural relaxation time grows faster than exponentially with volume fraction, and is a nonmonotonic function of aspect ratio. The latter results in a kinetic vitrification volume fraction and dynamic fragility that vary nonmonotonically with shape anisotropy. Here, the barrier hopping time based on the simplified CM theory where particle rotation is dynamically frozen is massively reduced by ~2–3.5 orders of magnitude if the cooperative rotation-translation paths are exploited to escape local cage constraints.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Re-entrant kinetic arrest and elasticity of concentrated suspensions of spherical and nonspherical repulsive and attractive colloids

We have designed and studied a new experimental colloidal system to probe how the weak shape anisotropy of uniaxial particles and variable repulsive (Coulombic) and attractive (van der Waals) forces influence slow dynamics, shear elasticity, and kinetic vitrification in dense suspensions. The introduction of shape anisotropy dramatically delays kinetic vitrification and reduces the shear elastic modulus of colloidal diatomics relative to their chemically identical spherical analogs. Tuning the interparticle interaction from repulsive, to nearly hard, to attractive by increasing suspension ionic strength reveals a nonmonotonic re-entrant dynamical phase behavior (glass–fluid–gel) and a rich variation of the shear modulus. The experimental results are quantitatively confronted with recent predictions of ideal mode coupling and activated barrier hopping theories of kinetic arrest and elasticity, and good agreement is generally found with a couple of exceptions. Furthermore, the systems created may have interesting materials science applications such as flowable ultrahigh volume fraction suspensions, or responsive fluids that can be reversibly switched between a flowing liquid and a solid nonequilibrium state based on in situ modification of suspension ionic strength.

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

Observer POD for radiographic testing

The radiographic testing (RT) is a non-destructive testing (NDT) method capable of finding volumetric and open planar defects depending on their orientation. The radiographic contrast is higher for larger penetrated length of the defect in a component. Even though, the detectability of defects does not only depend on the contrast, but also on the noise, the defect area and the geometry of the defect. The currently applied Probability of Detection (POD) approach uses a detection threshold that is only based on a constant noise level or on a constant contrast threshold. This does not reflect accurately the results of evaluations by human observers. A new approach is introduced, using the widely applied POD evaluation and additionally a detection threshold depending on the lateral area and shape of the indication. This work shows the process of calculating the POD curves with simulated data by the modeling software aRTist and with artificial reference data of different defect types, such as ASTM E 476 EPS plates, flat bottom holes and notches. Additional experiments with different operators confirm that the depth of a defect, the lateral area and shape of its indication contribute with different weight to the detectability of the defect if evaluated by human operators on monitors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Direct Numerical Simulation of Turbulent Flow Inside a Differentially Heated Composite Cavity

In this work, turbulent flow inside a modified differentially heated cavity at high Rayleigh number (Ra ~ 10 9 ) has been studied through fully resolved direct numerical simulation (DNS) using the high-order spectral element method code Nek5000. The flow configuration includes two separate physical phenomena: the natural recirculation itself, and the flow inside a curved channel. Simulations have been carried out using both the Boussinesq approximation and the low-Mach compressible formulation. Significant discrepancies between the two methods inform of the extreme caution that should be exercised when using the Boussinesq approximation in the limits of its applicability. The DNS solutions are analyzed in terms of polynomial-order convergence and Reynolds stress budgets, and the turbulence quantities and velocity profiles are presented as a reference for the validation of turbulence models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

The Impulse Approximation Scattering Function and Its Use in Monte Carlo Photon Transport Simulations

The viability of using the impulse approximation scattering function in Monte Carlo photon transport simulations is explored. This scattering function can be constructed from the double differential incoherent scattering cross section developed by Ribberfors and Berggren. A commonly used method for modeling photon Doppler broadening, which is referred to as the hybrid Doppler broadening method, can also be derived from this cross section. A new photon Doppler broadening method, called the consistent Doppler broadening method, is derived and discussed. This method eliminates some of the commonly employed approximations in the hybrid Doppler broadening method, in part, by using the impulse approximation scattering function. Integrated incoherent cross sections generated using the impulse approximation scattering function and the widely used Waller-Hartree scattering function are in good agreement above 20 keV. Below 20 keV, differences as high as 70% are observed, which differs from the roughly 5% differences observed by Ribberfors for some of the materials. Integral and spectral quantities for two problems are also generated using the Monte Carlo photon transport capabilities of the Framework for REsearch in Nuclear ScIence and Engineering (FRENSIE). Due to the small, relative result differences observed when using the impulse approximation scattering function, it is considered a viable alternative to the Waller-Hartree scattering function. In addition, some small, but expected, differences in spectral fluxes at low energies can be avoided by adopting the consistent Doppler broadening method.

42 ENGINEERING↗
DOE OSTI2022

Unleashing the full power of LHCb to probe stealth new physics

In this paper, we describe the potential of the LHCb experiment to detect stealth physics. This refers to dynamics beyond the standard model that would elude searches that focus on energetic objects or precision measurements of known processes. Stealth signatures include long-lived particles and light resonances that are produced very rarely or together with overwhelming backgrounds. We will discuss why LHCb is equipped to discover this kind of physics at the Large Hadron Collider and provide examples of well-motivated theoretical models that can be probed with great detail at the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Non-relativistic effective theory of dark matter direct detection

Dark matter direct detection searches for signals coming from dark matter scattering against nuclei at a very low recoil energy scale ∼ 10 keV. In this paper, a simple non-relativistic effective theory is constructed to describe interactions between dark matter and nuclei without referring to any underlying high energy models. It contains the minimal set of operators that will be tested by direct detection. The effective theory approach highlights the set of distinguishable recoil spectra that could arise from different theoretical models. If dark matter is discovered in the near future in direct detection experiments, a measurement of the shape of the recoil spectrum will provide valuable information on the underlying dynamics. We bound the coefficients of the operators in our non-relativistic effective theory by the null results of current dark matter direct detection experiments. We also discuss the mapping between the non-relativistic effective theory and field theory models or operators, including aspects of the matching of quark and gluon operators to nuclear form factors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Chameleon-photon mixing in a primordial magnetic field

The existence of a sizable, O(10{sup -10}-10{sup -9} G), cosmological magnetic field in the early Universe has been postulated as a necessary step in certain formation scenarios for the large-scale O({mu}G) magnetic fields found in galaxies and galaxy clusters. If this field exists then it may induce significant mixing between photons and axion-like particles (ALPs) in the early Universe. The resonant conversion of photons into ALPs in a primordial magnetic field has been studied elsewhere by Mirizzi, Redondo and Sigl (2009). Here we consider the nonresonant mixing between photons and scalar ALPs with masses much less than the plasma frequency along the path, with specific reference to the chameleon scalar field model. The mixing would alter the intensity and polarization state of the cosmic microwave background (CMB) radiation. We find that the average modification to the CMB polarization modes is negligible. However the average modification to the CMB intensity spectrum is more significant and we compare this to high-precision measurements of the CMB monopole made by the far infrared absolute spectrophotometer on board the COBE satellite. The resulting 95% confidence limit on the scalar-photon conversion probability in the primordial field (at 100 GHz) is P{sub {gamma}{r_reversible}{phi}<}2.6x10{sup -2}. This corresponds to a degenerate constraint on the photon-scalar coupling strength, g{sub eff}, and the magnitude of the primordial magnetic field. Taking the upper bound on the strength of the primordial magnetic field derived from the CMB power spectra, B{sub {lambda}{<=}5}.0x10{sup -9} G, this would imply an upper bound on the photon-scalar coupling strength in the range g{sub eff} < or approx. 7.14x10{sup -13} GeV{sup -1} to g{sub eff} < or approx. 9.20x10{sup -14} GeV{sup -1}, depending on the power spectrum of the primordial magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Scattering Functions of Yolk-Shell Particles

The single-particle small-angle scattering properties of the yolk-shell particle, a new type of core-shell particle with a mobile core within the hosting shell, are systematically investigated. The Debye spatial autocorrelation function, pair distance distribution function and intraparticle structure factor (form factor) are calculated and compared to the corresponding scattering functions of reference systems of hard sphere and concentric core-shell particles with identical sizes. Based on our theoretical calculations, we find that the broken centrosymmetry, originating from the mobility of the trapped yolk, results in an imaginary scattering amplitude. As a result, it contributes an additional destructive interference term which smears certain features present in the scattering functions of the reference systems. Based on our theoretical models, we present the prospect of jointly using small angle neutron and x-ray scattering techniques to quantitatively determine the structural characteristics of yolk-shell particles.

Scattering Functions↗
DOE OSTI2019

Iterative Learning Control for High-Speed Rosette Trajectory Tracking

We demonstrate high-speed tracking of a selfrepeating non-raster scan AFM pattern known as rosette. To generate this pattern, the lateral axes of the scanner trace a sum of two sinusoids with different frequencies but identical amplitudes. A feedback controller is combined with an iterative learning controller (ILC) to track this repetitive pattern. The feedback controller is designed based on the internal model principle and incorporates the fundamental reference frequencies. The ILC eliminates the repeating deterministic disturbances that appear in the tracking error. To verify the efficacy of the control approach, an experiment is conducted using a two degrees-of-freedom microelectromechanical system nanopositioner to track a rosette pattern sequentially at the rate= of five frames per second. The experimental results show that the root-mean-square value of tracking error has been reduced by more than 50% owing to the ILC

42 ENGINEERING↗
DOE OSTI2019

Estimating physics models and quantifying their uncertainty using optimization with a Bayesian objective function

This paper reports a verification study for a method that fits functions to sets of data from several experiments simultaneously. The method finds a maximum a posteriori probability (MAP) estimate of a function subject to constraints (e. g., convexity in the study), uncertainty about the estimate, and a quantitative characterization of how data from each experiment constrains that uncertainty. While the present work focuses on a model of the Equation Of State (EOS) of gasses produced by detonating a high explosive, the method can be applied to a wide range of physics processes with either parametric or semi-parametric models. As a verification exercise, a reference EOS is used and artificial experimental data sets are created using numerical integration of ordinary differential equations and pseudo-random noise. The method yields an estimate of the EOS that is close to the reference, and identifies how each experiment most constrains the result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A Forward Feedback Control Scheme for a Solar Thermochemical Moving Bed Counter-Current Flow Reactor

Abstract Pelletized thermochemical energy storage media has a potential for long-duration energy storage. Production of solid-state energy storage media can be done within a cavity chemical reactor that captures concentrated solar radiation from a solar thermal field. The temperature stability of a solar reactor is directly influenced by the solar flux intercepted. This paper presents a low-order physical model to simulate the dynamic response of temperature inside a tubular plug-flow reactor prototype. Solid granular particles are fed to the reactor from the top whereas a counter-current flowing gas enters the reactor from the bottom. An in-house code was developed to model transient heat transfer of the reactor wall, gas, and moving particles. The model was preliminarily validated with packed beds for different temperature ranges and two gas flowrates. Dynamic response of the reactor temperature is simulated for different input power and gas/particle flowrates. The results show that the system response can be controlled efficiently by utilizing input power (solar flux) as a control parameter. A conventional proportional integral (PI) controller is designed to control the temperature inside the reactor and to maintain it during the solar flux intermittency. The controller parameters are tuned using the Ziegler–Nichols method to ensure optimal system response. The results show that the feedback control model is successful in tracking different reference reactor temperatures within a reasonable settling time of 30 min and eliminated overshoot. This study can be extended to include a hybrid reactor with a multi-input, multi-output variable system.

Energy & Fuels↗
DOE OSTI2016

SU-F-J-74: High Z Geometric Integrity and Beam Hardening Artifact Assessment Using a Retrospective Metal Artifact Reduction (MAR) Reconstruction Algorithm

Purpose: To test the efficacy of a retrospective metal artifact reduction (MAR) reconstruction algorithm for a commercial computed tomography (CT) scanner for radiation therapy purposes. Methods: High Z geometric integrity and artifact reduction analysis was performed with three phantoms using General Electric’s (GE) Discovery CT. The three phantoms included: a Computerized Imaging Reference Systems (CIRS) electron density phantom (Model 062) with a 6.5 mm diameter titanium rod insert, a custom spine phantom using Synthes Spine hardware submerged in water, and a dental phantom with various high Z fillings submerged in water. Each phantom was reconstructed using MAR and compared against the original scan. Furthermore, each scenario was tested using standard and extended Hounsfield Unit (HU) ranges. High Z geometric integrity was performed using the CIRS phantom, while the artifact reduction was performed using all three phantoms. Results: Geometric integrity of the 6.5 mm diameter rod was slightly overestimated for non-MAR scans for both standard and extended HU. With MAR reconstruction, the rod was underestimated for both standard and extended HU. For artifact reduction, the mean and standard deviation was compared in a volume of interest (VOI) in the surrounding material (water and water equivalent material, ∼0HU). Overall, the mean value of the VOI was closer to 0 HU for the MAR reconstruction compared to the non-MAR scan for most phantoms. Additionally, the standard deviations for all phantoms were greatly reduced using MAR reconstruction. Conclusion: GE’s MAR reconstruction algorithm improves image quality with the presence of high Z material with minimal degradation of its geometric integrity. High Z delineation can be carried out with proper contouring techniques. The effects of beam hardening artifacts are greatly reduced with MAR reconstruction. Tissue corrections due to these artifacts can be eliminated for simple high Z geometries and greatly reduced for more complex geometries.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Siting Lab [SWR-24-95]

Siting Lab contains a collection of user-friendly tutorials and guides for working with the Siting Lab (https://data.openei.org/siting_lab) data within the context of the reV model. The python code examples demonstrate the creation and transformation of Siting Lab data into reV compliant format as well as working with the reV model inputs and outputs. Specifically, Siting Lab provides a collection of Jupyter Notebooks that serve as guides for working with data from NREL's spatial analysis portfolio. These notebooks teach users how to create and interact with reV data in order to facilitate external use of the model. The guides in this repository reference NREL's Supply Curve data as well as Siting Lab spatial data available on OEDI.

Lopez, Anthony↗
DOE OSTI2025

viral_fam_classifier

This code applies publicly available Hidden Markov Model (HMM) profiles to publicly available reference genomes of viruses. It parses the output of these searches to determine bitscore cut-offs for viral taxonomic lineages that may be represented by each HMM. Subsequently, the code will allow the user to classify novel viral sequences using these bitscore cut-offs. This code is a work-in-progress.

Kantor, Rose [Lawrence Livermore National Laborato↗