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Results for “correlation screening”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Functional Predictor Variables for the Leaching Potential of Arsenic and Selenium from Coal Fly Ash

The release of leachates from intact coal ash impoundments is a concern due to the enrichment and mobilization of toxic elements such as arsenic (As) and selenium (Se). This study aims to explore the intrinsic properties of coal fly ash that correlate with the relative leachability of As and Se. We performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic regions. We assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition, and pH. The results of regression models indicated that major elements (Fe, Ca, and Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Production of neo acids from biomass-derived monomers

Neo acids are highly branched carboxylic acids currently produced from fossil fuels. In this work, we produce renewable neo acids from lignocellulosic biomass-derived furan and keto acids via C–C coupling through hydroxyalkylation/alkylation (HAA), followed by ring-opening of furans through hydrodeoxygenation (HDO). Here, we show effective C–C coupling over acid catalysts. Catalyst screening and multi-parameter optimization using machine learning optimize the yield and elucidate the correlation between variables and outcomes. We demonstrate selective furan ring-opening without affecting the carboxylic acid to make neo acids using a co-catalyst involving Pd supported on carbon and metal triflate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG 1 antibody

Subcutaneous injection is the preferred route of administration for many antibody therapeutics for reasons that include its speed and convenience. However, the small volume limit (typically ≤2 mL) for subcutaneous delivery often necessitates antibody formulations at high concentrations (commonly ≥100 mg/mL), which may lead to physicochemical problems. For example, antibodies with large hydrophobic or charged patches can be prone to self-interaction giving rise to high viscosity. Here, we combined X-ray crystallography with computational modeling to predict regions of an anti-glucagon receptor (GCGR) IgG 1 antibody prone to self-interaction. An extensive mutational analysis was undertaken of the complementarity-determining region residues residing in hydrophobic surface patches predicted by spatial aggregation propensity, in conjunction with residue-level solvent accessibility, averaged over conformational ensembles from molecular dynamics simulations. Dynamic light scattering (DLS) was used as a medium throughput screen for self-interaction of ~200 anti-GCGR IgG 1 variants. A negative correlation was found between the viscosity determined at high concentration (180 mg/mL) and the DLS interaction parameter measured at low concentration (2–10 mg/mL). Additionally, anti-GCGR variants were readily identified with reduced viscosity and antigen-binding affinity within a few fold of the parent antibody, with no identified impact on overall developability. The methods described here may be useful in the optimization of other antibodies to facilitate their therapeutic administration at high concentration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Data Assessment and Assimilation for Atmospheric Radiation Measurement Data Using Dynamic Bayesian Networks

A data-driven machine learning approach to scientific sensor data assessment may automatically learn directly from the structural and temporal patterns in abundant observations. The project has developed data assessment and assimilation models to screen datasets using dynamic Bayesian network (DBN) and deep learning (DL) methods, which rely on correlations between variables, across time, and between spatial locations, to detect poor or invalid data with a high degree of confidence.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1980

Quantitative optical scanning tests of complex microcircuits

An approach for the development of the optical scanner as a screening inspection instrument for microcircuits involves comparing the quantitative differences in photoresponse images and then correlating them with electrical parameter differences in test devices. The existing optical scanner was modified so that the photoresponse data could be recorded and subsequently digitized. A method was devised for applying digital image processing techniques to the digitized photoresponse data in order to quantitatively compare the data. Electrical tests were performed and photoresponse images were recorded before and following life test intervals on two groups of test devices. Correlations were made between differences or changes in the electrical parameters of the test devices.

Erickson, J. J.↗
NASA NTRS1993

Results of the second Round Robin on opening-load measurement conducted by ASTM Task Group E24.04.04 on crack closure measurement and analysis

A second experimental Round Robin on the measurement of the crack opening load in fatigue crack growth tests has been completed by the ASTM Task Group E24.04.04 on Crack Closure Measurement and Analysis. Fourteen laboratories participated in the testing of aluminum alloy compact tension specimens. Opening-load measurements were made at three crack lengths during constant Delta K, constant stress ratio tests by most of the participants. Four participants made opening-load measurements during threshold tests. All opening-load measurements were based on the analysis of specimens compliance behavior, where the displacement/strain was measured either at the crack mouth or the mid-height back face location. The Round Robin data were analyzed for opening load using two non-subjective analysis methods: the compliance offset and the correlation coefficient methods. The scatter in the opening load results was significantly reduced when some of the results were excluded from the analysis population based on an accept/reject criterion for raw data quality. The compliance offset and correlation coefficient opening load analysis methods produced similar results for data populations that had been screened to eliminate poor quality data.

Phillips, E. P.↗
NASA NTRS2013

Aerosol Optical Depths over Oceans: a View from MISR Retrievals and Collocated MAN and AERONET in Situ Observations

In this study, aerosol optical depths over oceans are analyzed from satellite and surface perspectives. Multiangle Imaging SpectroRadiometer (MISR) aerosol retrievals are investigated and validated primarily against Maritime Aerosol Network (MAN) observations. Furthermore, AErosol RObotic NETwork (AERONET) data from 19 island and coastal sites is incorporated in this study. The 270 MISRMAN comparison points scattered across all oceans were identified. MISR on average overestimates aerosol optical depths (AODs) by 0.04 as compared to MAN; the correlation coefficient and root-mean-square error are 0.95 and 0.06, respectively. A new screening procedure based on retrieval region characterization is proposed, which is capable of substantially reducing MISR retrieval biases. Over 1000 additional MISRAERONET comparison points are added to the analysis to confirm the validity of the method. The bias reduction is effective within all AOD ranges. Setting a clear flag fraction threshold to 0.6 reduces the bias to below 0.02, which is close to a typical ground-based measurement uncertainty. Twelve years of MISR data are analyzed with the new screening procedure. The average over ocean AOD is reduced by 0.03, from 0.15 to 0.12. The largest AOD decrease is observed in high latitudes of both hemispheres, regions with climatologically high cloud cover. It is postulated that the screening procedure eliminates spurious retrieval errors associated with cloud contamination and cloud adjacency effects. The proposed filtering method can be used for validating aerosol and chemical transport models.

AERONET↗
DOE OSTI2017

Developing a Descriptor-Based Approach for CO and NO Adsorption Strength to Transition Metal Sites in Zeolites

The discovery of new materials tailored for a given application typically requires the screening of a large number of compounds, and this process can be significantly accelerated by computational analysis. In such an approach the performance of a compound is correlated to a materials property, a so-called descriptor. Here we develop a descriptor-based approach for the adsorption of CO and NO to Cu, Ni, Co, and Fe sites in zeolites. Here we start out by discussing a possible design strategy for zeolite catalysts, define the studied test set of sites in the zeolites SSZ-13 and mordenite, and define a set of appropriate descriptors. In a subsequent step we use these descriptors in single-parameter, two-parameter, and multiparameter regression analysis and finally use a machine-learning genetic algorithm to reduce the number of variables. We find that one or two descriptors are not sufficient to accurately capture the interactions between molecules and metal centers in zeolites, and indeed a multiparameter approach is necessary. Even though many of the descriptors are directly correlated, we identify the position of the s orbital and the number of valence electrons of the active site as well as the HOMO–LUMO gap of the adsorbate as most important descriptors. Furthermore, the reconstruction of the active sites upon adsorption plays a crucial role, and when it is explicitly included in the analysis, correlations improve significantly. In the future we expect that the fundamental methodology developed here will be adapted and transferred to selected problems in adsorption and catalysis and will assist the rational design of materials for the given application.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Taming the virtual space for incremental full configuration interaction

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend iFCI beyond previous basis set limitations, this work introduces a novel natural orbital (NO) screening approach, incremental NO full configuration interaction (iNO-FCI). By consideration of the importance of virtual orbital selection in the convergence of iFCI, iNO-FCI maximizes the consistency between orbitals selected for each correlated body. iNO-FCI employs a principle of cancellation of errors and ensures that the same set of virtual NOs is used for interdependent terms. Here, this strategy significantly reduces computational cost without compromising precision. Computational savings of up to 95% are demonstrated, allowing access to larger basis sets that were previously computationally prohibitive. iNO-FCI is herein introduced and benchmarked for several difficult test cases involving double-bond dissociation, biradical systems, conjugated π systems, and the spin gap of a Cu-based transition metal complex.

Correlation energy↗
DOE OSTI2016

Effective electrostatic interactions among charged thermo-responsive microgels immersed in a simple electrolyte

This work explores the nature and thermodynamic behavior of the effective electrostatic interactions among charged microgels immersed in a simple electrolyte, taking special interest in the effects due to the thermally induced variation of the microgel size while the remaining parameters (microgel charge and concentration, plus the amount of added salt) are kept constant. To this end, the rigorous approach obtained from applying the precise methodology of the dressed ion theory to the proper definition of the effective direct correlation functions, which emerge from tracing-out the degrees of freedom of the microscopic ions, is employed to provide an exact description of the parameters characterizing such interactions: screening length, effective permittivity, and renormalized charges. A model solution with three components is assumed: large permeable anionic spheres for the microgels, plus small charged hard spheres of equal size for the monovalent cations and anions. The two-body correlations among the components of this model suspension, used as the input for the determination of the effective interaction parameters, are here calculated by using the hyper-netted chain approximation. It is then found that at finite microgel concentrations the values of these parameters change as the microgel size increases, even though the ionic strength of the supporting electrolyte and the bare charge of the microgels remain fixed during this process. The variation of the screening length, as well as that of the effective permittivity, is rather small, but still interesting in view of the fact that the corresponding Debye length stays constant. The renormalized charges, in contrast, increase markedly as the microgels swell. The ratio of the renormalized charge to the corresponding analytic result obtained in the context of an extended linear response theory allows us to introduce an effective charge that accounts for the non-linear effects induced by the short-ranged association of microions to the microgels. The behavior of these effective charges as a function of the amount of added salt and the macroion charge, size, and concentration reveals the interplay among all these system parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (E bind ) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on E bind of a metal atom to the support and the cohesive energy of the bulk metal (E c ). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (E bind ) 2 /E c in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Core-Level Spectroscopy with Hard and Soft X-rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

The electronic properties of nine solid phosphorus (P)-containing compounds with varying oxidation states and chemical environments, including GaP (–III) , InP (–III) , red-P (0) , H 3 P (III) O 3 , Na 2 H 2 P 2 (IV) O 6 , H 3 P (V) O 4 , KH 2 P (V) O 4 , Na 2 HP (V) O 4 , and InP (V) O 4 , are investigated using X-ray absorption near-edge structure (XANES) spectroscopy in the hard (P K-edge) and soft X-ray regime (P L 2,3 - edge). We find shifts in the absorption-edge positions and correlate them with the ligands surrounding the P atom, likely causing a different core–hole interaction screening for different compounds. Complementing the experimental analysis, ab initio many-body calculations of XANES spectra provide insights into the excitonic nature of the observed spectral features and their impact on the electronic structure of the materials. Furthermore, we report on P K-edge XANES measurements on aqueous phosphorus-containing acids, including H 3 PO 3 , H 3 PO 4 , and their mixtures. At first sight, the spectra of the aqueous acids are similar to those of their solid counterparts. However, close inspection reveals a slight red shift of the absorption edge and the presence of fewer spectral features compared with spectra of the respective solids. Mixtures of aqueous acids display spectral features corresponding to the individual components, indicating the potential for speciation and quantification through fingerprinting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Small- and Wide-Angle X-ray Scattering Studies of Liquid–Liquid Phase Separation in Silicate Melts

Incongruent liquid-liquid phase separation is a common phenomenon in molten oxides, but there are few structural studies due to the high temperatures involved ca. >1600oC. In this work, we present a high-energy x-ray combined small/wide angle scattering (SAXS/WAXS) method that can directly probe non-equilibrium phase diagrams. The Porod exponent in the SAXS signal is extracted, which measures the roughness of the interface formed between different phases. Problematic volatilization of silica in Al 2 O 3 -, CaO-, and MgO-bearing silica-rich liquids were minimized using levitation, laser heating and rapid time-resolved measurements (lasting tens of seconds), to probe the kinetics of the phase separation process. The WAXS measurement simultaneously probes the local atomic structure of the liquid state and shows that the primary structural changes are associated with the SiO 2 network. Cation coordination numbers extracted from pair distribution functions support the model that the origin of phase separation in binary silicate systems is due to Coulombic repulsions between poorly screened cations. For CaO-SiO 2 , the liquid-liquid phase separation is found to correlate with a pause in the temperature dependent atomic disorder associated with SiO4 tetrahedra.

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

Differences in Printed Contacts Lead to Susceptibility of Silicon Cells to Series Resistance Degradation

Here, in this case study, we investigate a degradation mode occurring at the cell level in fielded multi-Si modules. The modules exhibit a mix of affected and unaffected cells. Affected cells show a progressive, series-resistance-related power degradation as shown via module- and cell-level IV curves, along with electroluminescence (EL) and PL imaging at the module, cell, and cell core sample scales. Scanning electron microscopy and energy-dispersive X-ray spectroscopy reveal a difference in the oxides in the silver paste used in screen printing of the gridline contacts. The paste in the affected cells is lead rich, whereas the paste in the unaffected cells is zinc rich. This suggests that the cells were screen printed with different silver paste compositions and possibly firing conditions, and that the different composition correlates with the susceptibility to degradation. Our results indicate degradation of the contact at the oxide-silver interface, causing a severe increase in series resistance across the cell that continues to progress over time.

14 SOLAR ENERGY↗
DOE OSTI2019

MAGNETIZED ELECTRON SOURCE FOR JLEIC COOLER

Magnetized bunched-beam electron cooling is a critical part of the Jefferson Lab Electron Ion Collider (JLEIC). Strong cooling of ion beams will be accomplished inside a cooling solenoid where the ions co-propagate with an electron beam generated from a source immersed in a magnetic field. This contribution describes the production and characterization of magnetized electron beam using a compact 300 kV DC high voltage photogun and bialkali-antimonide photocathodes. Beam magnetization was studied using a diagnostic beamline that includes viewer screens for measuring the shearing angle of the electron beamlet passing through a narrow upstream slit. Correlated beam emittance with magnetic field (0-1.5 kG)at the photocathode was measured for various laser spot sizes. Measurements of photocathode lifetime were carried out at different magnetized electron beam currents up to 28 mA and high bunch charge up to 0.7 nano-Coulomb was demonstrated.

Suleiman, R.↗
DOE OSTI2022

Simultaneous mitigation of density and energy errors in approximate DFT for transition metal chemistry (Final Technical Report)

There were three major goals and objectives of this project: 1) Develop tools to understand density-driven errors in transition metal complexes, 2) Evaluate and minimize energy delocalization error and static correlation error through judicious functional choice, and 3) applying this workflow to machine-learning accelerated screening of redox couples. Over the reporting period, we developed a framework for eliminating flat plane errors. We introduced fully non-empirical coefficients. We demonstrated the approach on both molecules and solids. We investigated and eliminated density driven errors and demonstrated their impact on potential energy surfaces. We trained machine learning models both in a method-dependent fashion and to predict errors in method accuracy. We built large data sets of small molecule energetics and multi-reference character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Multidisciplinary study of Wyoming test sites

The author has identified the following significant results. Comparisons between ERTS-1 and EREP 70 mm images revealed that the EREP S-190A imagery is superior to ERTS-1 in spacial resolution but lacks tonal fidelity. However, tests of the S-192 screening film indicate that it will provide the necessary tonal fidelity for color additive work. No resolution comparisons were made with the S-192 imagery because the screening film, the only S-192 data currently available, does not represent an optimum quality product. Correlative ground truth data and aircraft imagery have been gathered for each of the EREP data passes. These data will not only serve as a primary means of calibrating EREP data and checking interpretations, but also aid in making decisions about optimum band combinations for S-190A and S-192.

Houston, R. S.↗
NASA NTRS1976

Optical computing with laser light

Linear and nonlinear optical processing techniques (Fourier transformation, convolution and correlation, arithmetic operations - addition and subtraction with gratings, generalized orthogonal transformations; theta modulation, half-tone screen process, optical feedback) for mathematical computations are reviewed. The use of gratings and computer holograms in addition, subtraction, differentiation, and application of generalized transformations is discussed. Use of nonlinear optical elements with or without optical coherent feedback in such nonlinear operations as taking logarithms and thresholding is described. Applications in hybrid systems incorporating digital computer and optical processor with real-time interface devices, or optical threshold and logic devices for parallel processing to apply digital techniques to optical information are considered.

Lee, S. H.↗