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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Capturing the variable reactivity of goethites in surface complexation modeling by correlating model parameters with specific surface area

The development of predictive tools capable of simulating adsorption behavior on goethite (α-FeOOH) surfaces has evolved over the past several decades. Recent research has focused on capturing the variation of surface reactivity and adsorption behavior for different preparations of synthetic goethites. Here in this research, an approach to estimate modeling parameters based on the specific surface area (SSA) of goethites was established and combined with a Charge Distribution – Multi-site Complexation (CD-MUSIC) surface complexation model. It was assumed that differences in crystal face contributions (CFC), inner-Helmholtz capacitances (C 1 ), and protonation constants of surface oxygens (pK a ’s) among different preparations of goethite contribute to the variation of surface reactivity. Thus, correlations of these modeling parameters with the SSA of a range of goethites were identified by comprehensively combining microscopic, macroscopic, and modeling data reported in literature along with adsorption data collected from macroscopic experiments conducted as part of this study. A CD-MUSIC model shown to be capable of accurately predicting adsorption for several metal ions and oxyanion selenite on a 62.9 m 2 /g SSA goethite served as the basis for the development of the adsorption modeling approach described in this paper. The predictive capability of the newly developed modeling approach was verified by comparing predictions of protons, SeO 3 2- , and Cd 2+ adsorption with experimental data from goethites with SSAs ranging between 21.3 and 105 m 2 /g; in total, 40 adsorption data sets from 13 different goethites were used for model verification. The results from this study indicate that the variation of surface reactivity of goethites can be successfully simulated by changing CFC, C 1 , and pK 2,singly (i.e. second protonation constant of singly-coordinated oxygens on the goethite surface) based on the SSA, which implies that self-consistent adsorption parameters can be applied to predict adsorption behavior over a range of goethite preparations.

58 GEOSCIENCES↗
DOE OSTI2020

Development of a Model Correlating Axial HEPA Filter Performance Between Elevated and Standard Conditions

The ASME AG-1 Code specifies minimum rated airflow based on standard cubic feet per minute (SCFM) for axial high efficiency particulate air (HEPA) filters and actual cubic feet per minute (ACFM) for radial HEPA filters with corresponding maximum pressure drop. A quantitative analysis can be performed to demonstrate the variation in filter efficiency and develop a correlation of performance between axial filters subjected to ACFM and SCFM. This study illustrates the variation in filter efficiency of axial HEPA filters subjected to ACFM and SCFM flow rate conditions at varying atmospheric pressures. It also presents the methods used to calculate correction factors to convert filter efficiency and pressure drop from elevated to standard conditions. The Axial Large Scale Test Stand (ALSTS) in the Institute for Clean Energy Technology (ICET) at Mississippi State University has been utilized to control aerosol concentration, flowrate, atmospheric pressure, relative humidity, and temperature. The filter test matrix consists of axial HEPA filters rated at 1,000 and 1,500 CFM with varying filter pack types. Each filter is subjected to varying pressures of 14.70 psi, 13.55 psi, 12.40 psi, and 11.25 psi, temperatures of 70 deg. F, 110 deg. F, and 150 deg. F, and relative humidities of 50% and 80%, resulting in twenty-four unique testing points. The corresponding SCFM flow rates are computed for each point in order to form a comparison. Evaluation of the effects of designating ACFM or SCFM will be based upon the filter efficiencies of generated Dioctyl Phthalate (DOP) particles at a diameter of 0.3 micrometers. The results show filter efficiency decreasing as atmospheric pressure decreases due to increased filter face velocity. A correlation model is developed to convert filter efficiency and pressure drop at elevated conditions to those of standard pressure, relative humidity, and temperature.

42 ENGINEERING↗
DOE OSTI2018

Blob-hole correlation model for edge turbulence and comparisons with NSTX gas puff imaging data [Blob-hole correlation model for edge turbulence and comparisons with NSTX GPI data]

We report that gas puff imaging (GPI) observations made in NSTX have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracking of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Finally, other properties of the experimentally observed extrema are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Comparison of Stochastic Correlation Models

Five models of stochastic correlation are compared on the basis of the generated associations of Wiener processes. Associations are characterised by the copulas and their K-functions. A confidence domain for the randomly changing K-functions is build on the basis of simulated Wiener process pairs. The models are ordered by the magnitude of the domains of confidence bounds. Larger confidence domains or higher bounds represent higher correlation risk when the models are applied in mathematical finance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Reconstruction of implanted marker trajectories from cone-beam CT projection images using interdimensional correlation modeling

Purpose: Cone-beam CT (CBCT) is a widely used imaging modality for image-guided radiotherapy. Most vendors provide CBCT systems that are mounted on a linac gantry. Thus, CBCT can be used to estimate the actual 3-dimensional (3D) position of moving respiratory targets in the thoracic/abdominal region using 2D projection images. The authors have developed a method for estimating the 3D trajectory of respiratory-induced target motion from CBCT projection images using interdimensional correlation modeling. Methods: Because the superior–inferior (SI) motion of a target can be easily analyzed on projection images of a gantry-mounted CBCT system, the authors investigated the interdimensional correlation of the SI motion with left–right and anterior–posterior (AP) movements while the gantry is rotating. A simple linear model and a state-augmented model were implemented and applied to the interdimensional correlation analysis, and their performance was compared. The parameters of the interdimensional correlation models were determined by least-square estimation of the 2D error between the actual and estimated projected target position. The method was validated using 160 3D tumor trajectories from 46 thoracic/abdominal cancer patients obtained during CyberKnife treatment. The authors’ simulations assumed two application scenarios: (1) retrospective estimation for the purpose of moving tumor setup used just after volumetric matching with CBCT; and (2) on-the-fly estimation for the purpose of real-time target position estimation during gating or tracking delivery, either for full-rotation volumetric-modulated arc therapy (VMAT) in 60 s or a stationary six-field intensity-modulated radiation therapy (IMRT) with a beam delivery time of 20 s. Results: For the retrospective CBCT simulations, the mean 3D root-mean-square error (RMSE) for all 4893 trajectory segments was 0.41 mm (simple linear model) and 0.35 mm (state-augmented model). In the on-the-fly simulations, prior projections over more than 60° appear to be necessary for reliable estimations. The mean 3D RMSE during beam delivery after the simple linear model had established with a prior 90° projection data was 0.42 mm for VMAT and 0.45 mm for IMRT. Conclusions: The proposed method does not require any internal/external correlation or statistical modeling to estimate the target trajectory and can be used for both retrospective image-guided radiotherapy with CBCT projection images and real-time target position monitoring for respiratory gating or tracking.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

CMPLE: Correlation Modeling to Decode Photosynthesis Using the Minorize–Maximize Algorithm

In plant genomic experiments, correlations among various biological traits (phenotypes) give new insights into how genetic diversity may have tuned biological processes to enhance fitness under diverse conditions. Consequently, knowing how the correlations are affected by genetic (G) and environmental (E) factors helps develop climate-resilient plants. However, the current literature lacks any method for assessing the effect of predictors on pairwise correlations among multiple phenotypes together with easily interpretable model parameters. To address this need, we propose to model pairwise correlations directly in terms of G and E and develop a computationally efficient inference procedure. Two major novelties in our methodology are (1) the use of a composite pairwise likelihood method to avoid the positive definiteness restriction on the correlation matrix and (2) the use of a novel Minorize–Maximize (MM) algorithm for the efficient estimation of a large number of parameters. The proposed method shows excellent numerical performance on synthetic datasets. Here, the analysis of the motivating data on cowpea reveals that the rates of solar energy storage by photosynthesis (the aggregate trait) are differentially affected by different genetic loci through two distinct processes: “photoinhibition” which results from photodamage caused by excess light, and “photoprotection” which protects plants from photodamage but also results in energy loss.

Correlation modeling↗
DOE OSTI2018

Blob-hole correlation model for edge turbulence and comparisons with NSTX GPI data

Gas puff imaging (GPI) observations made in NSTX [Zweben S J, et al., 2017 Phys. Plasmas 24 102509] have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracing of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Other properties of the experimentally observed extrema are discussed.

Myra, J R↗
DOE OSTI2015

Theoretical investigation on the relationship between the torque correlation and spin correlation models for the Gilbert damping constant

To gain insight into the relationship between the spin correlation (SC) and torque correlation (TC) models for the Gilbert damping constant, α, we first make a simple consideration on the physical aspect of these models and calculate α for the Fe{sub 50}Co{sub 50} disordered alloy by the two models using the first principles technique. Electron scattering is introduced through the random arrangement of atoms and is treated with coherent potential approximation. The results indicate that in the TC model, vertex correction (VC) does not have significant contribution and the results are insensitive to the infinitesimal positive value, δ, which is used in Green's function. In the SC model, on the other hand, the VC is indispensable and the obtained values of α are found to be considerably sensitive to δ. We confirm that the value of α in the SC model approaches the value obtained in the TC model in the limit δ→+0.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers

We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller-Plesset perturbation theory (MP2). In particular, we discuss the use of two types of orbital energy dependent regularizers, κ and σ, in conjunction with orbital-optimized MP2 (OOMP2). The resulting fifth-order-scaling methods, κ-OOMP2 and σ-OOMP2, have been examined for bond-breaking, thermochemistry, nonbonded interactions, and biradical problems. Both methods with strong enough regularization restore restricted to unrestricted instability (i.e., Coulson-Fischer points) that unregularized OOMP2 lacks when breaking bonds in H 2 , C 2 H 6 , C 2 H 4 , and C 2 H 2 . The training of the κ and σ regularization parameters was performed with the W4-11 set. We further developed scaled correlation energy variants, κ-S-OOMP2 and σ-S-OOMP2, by training on the TAE140 subset of the W4-11 set. Those new OOMP2 methods were tested on the RSE43 set and the TA13 set where unmodified OOMP2 itself performs very well. The modifications we made were found insignificant in these data sets. Furthermore, we tested the new OOMP2 methods on singlet biradicaloids using Yamaguchi's approximate spin-projection. Unlike the unregularized OOMP2, which fails to converge these systems due to the singularity, we show that regularized OOMP2 methods successfully capture strong biradicaloid characters. While further assessment on larger data sets is desirable, κ-OOMP2 with κ = 1.45 E h-1 appears to combine favorable recovery of Coulson-Fischer points with good numerical performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cooperative Automated Cohort Driving on Connected Infrastructure, Arterial Roadways, and Highways: Final Project Demonstration and System-of-Systems Model Correlation

This project seeks to synergize vehicle automated driving and connectivity data to improve mobility and energy efficiency of groups of mixed vehicles operating in close proximity (vehicle cohort) on various infrastructure. A custom cellular communication network links vehicles operating as a cohort with infrastructure to a centralized system-of-systems digital twin with an AI-based optimal behavior planner. The data contained in this set are from final testing and technology demonstrations to U.S. Department of Energy staff at the American Center for Mobility. The data contain single-lane, single-light scenarios; multi-lane, multi-light arterial scenarios; and limited-access highway scenarios. All test cases were derived from simulations and replicated on the test track. The project employed two and four light-duty vehicles with connectivity and drive automation for the testing. The baseline scenario without connectivity was run under the control of the system-of-systems centralized planner but operating each vehicle with an intelligent driver model controlling the velocity, lane utilization, and vehicle gap. This was to ensure the highest compatibility with the simulation in terms of dynamic behavior. The connected cohort case utilized AI optimization to perform coordinated and cooperative control for energy, as well as safe, comfortable behavior for the cohort. The dataset is appropriately named with unconnected and connected designations, with comparisons sharing the same run index number. The included PowerPoint and PDF files describe the test setup and provide an overview of results from the project. ![image](de-EE0009209_March_2023_Data_Arterial_Scenario_Results.png)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Thermal hydraulic analysis of the AFIP-7 irradiation test in the Advanced test Reactor – Model correlation and performance evaluation

We report as a system level code, RELAP5 is widely used in the nuclear field for the reactor hydraulic analysis. In the component/experimental level, it is frequently employed as well. This paper demonstrates that the RELAP5 flow simulation of the AFIP-7 irradiation experiment which has a complicated 3D geometry/flow path deviates by ~28% from the flow evaluation through a computational fluid dynamics (CFD) simulation, which has been validated against a flow test performed at Oregon State University. Thermal safety compliance analysis of an experiment planned to be irradiated in the Advanced Test Reactor is usually performed using the finite element analysis code, Abaqus. This research reveals the disadvantages of the Abaqus simulation in the flow instability and departure from nucleate boiling evaluations via a conjugate heat transfer analysis of the AFIP-7 irradiation experiment. As a result, a detailed CFD simulation is suggested for irradiation experiments with complicated flow paths, rather than a simplified RELAP5 simulation or hand calculations. The validated simulation approach will be integrated with the Boehmite correlations to investigate the oxide growth prediction on the fuel cladding in Part II of this research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Evaluation of particle–anti-particle scaled correlation within effective models

Correlations and fluctuations of physical quantities are known to play an important role in phase transitions and critical phenomena. In recent years some experimental attempts were made in the scope of the Beam Energy Scan program to locate a possible critical point in the QCD phase diagram. In this work we use the Nambu–Jona-Lasinio model to investigate the off-diagonal quark susceptibility, which is related to the quark–anti-quark scaled correlation at the mean field level. We show that this correlation has a significant peak near the critical point and, therefore, may be a useful quantity to measure in experiment. We further study the effects of a repulsive vector coupling, which reduces the strength of the scaled correlation near the critical point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗