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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Cosmogony as an extrapolation of magnetospheric research

A theory of the origin and evolution of the Solar System which considered electromagnetic forces and plasma effects is revised in light of information supplied by space research. In situ measurements in the magnetospheres and solar wind can be extrapolated outwards in space, to interstellar clouds, and backwards in time, to the formation of the solar system. The first extrapolation leads to a revision of cloud properties essential for the early phases in the formation of stars and solar nebulae. The latter extrapolation facilitates analysis of the cosmogonic processes by extrapolation of magnetospheric phenomena. Pioneer-Voyager observations of the Saturnian rings indicate that essential parts of their structure are fossils from cosmogonic times. By using detailed information from these space missions, it is possible to reconstruct events 4 to 5 billion years ago with an accuracy of a few percent.

Alfven, H.↗
NASA NTRS1992

Extrapolation procedures in Mott electron polarimetry

In standard Mott electron polarimetry using thin gold film targets, extrapolation procedures must be used to reduce the experimentally measured asymmetries A to the values they would have for scattering from single atoms. These extrapolations involve the dependent of A on either the gold film thickness or the maximum detected electron energy loss in the target. A concentric cylindrical-electrode Mott polarimeter, has been used to study and compare these two types of extrapolations over the electron energy range 20-100 keV. The potential systematic errors which can result from such procedures are analyzed in detail, particularly with regard to the use of various fitting functions in thickness extrapolations, and the failure of perfect energy-loss discrimination to yield accurate polarizations when thick foils are used.

Gay, T. J.↗
NASA NTRS1998

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2006

Determination of Extrapolation Distance With Pressure Signatures Measured at Two to Twenty Span Lengths From Two Low-Boom Models

A study was performed to determine a limiting separation distance for the extrapolation of pressure signatures from cruise altitude to the ground. The study was performed at two wind-tunnel facilities with two research low-boom wind-tunnel models designed to generate ground pressure signatures with "flattop" shapes. Data acquired at the first wind-tunnel facility showed that pressure signatures had not achieved the desired low-boom features for extrapolation purposes at separation distances of 2 to 5 span lengths. However, data acquired at the second wind-tunnel facility at separation distances of 5 to 20 span lengths indicated the "limiting extrapolation distance" had been achieved so pressure signatures could be extrapolated with existing codes to obtain credible predictions of ground overpressures.

Mack, Robert J.↗
DOE OSTI2018

Long-term nitrogen dioxide exposure assessment using back-extrapolation of satellite-based land-use regression models for Australia

Highlights: • We assessed how well a year-2006 satellite-based LUR model captures historical NO{sub 2}. • We used three methods to estimate annual mean NO{sub 2} during 1990–2005. • We measured their performance using standard LUR validation techniques. • Back-extrapolated 2006 levels captured up to 76% of spatial variability (90–05). Assessing historical exposure to air pollution in epidemiological studies is often problematic because of limited spatial and temporal measurement coverage. Several methods for modelling historical exposures have been described, including land-use regression (LUR). Satellite-based LUR is a recent technique that seeks to improve predictive ability and spatial coverage of traditional LUR models by using satellite observations of pollutants as inputs to LUR. Few studies have explored its validity for assessing historical exposures, reflecting the absence of historical observations from popular satellite platforms like Aura (launched mid-2004). We investigated whether contemporary satellite-based LUR models for Australia, developed longitudinally for 2006–2011, could capture nitrogen dioxide (NO{sub 2}) concentrations during 1990–2005 at 89 sites around the country. We assessed three methods to back-extrapolate year-2006 NO{sub 2} predictions: (1) ‘do nothing’ (i.e., use the year-2006 estimates directly, for prior years); (2) change the independent variable ‘year’ in our LUR models to match the years of interest (i.e., assume a linear trend prior to year-2006, following national average patterns in 2006–2011), and; (3) adjust year-2006 predictions using selected historical measurements. We evaluated prediction error and bias, and the correlation and absolute agreement of measurements and predictions using R{sup 2} and mean-square error R{sup 2} (MSE-R{sup 2}), respectively. We found that changing the year variable led to best performance; predictions captured between 41% (1991; MSE-R{sup 2} = 31%) and 80% (2003; MSE-R{sup 2} = 78%) of spatial variability in NO{sub 2} in a given year, and 76% (MSE-R{sup 2} = 72%) averaged over 1990–2005. We conclude that simple methods for back-extrapolating prior to year-2006 yield valid historical NO{sub 2} estimates for Australia during 1990–2005. These results suggest that for the time scales considered here, satellite-based LUR has a potential role to play in long-term exposure assessment, even in the absence of historical predictor data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

A simple extrapolation of thermodynamic perturbation theory to infinite order

Recent analyses of the third and fourth order perturbation contributions to the equations of state for square well spheres and Lennard-Jones chains show trends that persist across orders and molecular models. In particular, the ratio between orders (e.g., A{sub 3}/A{sub 2}, where A{sub i} is the ith order perturbation contribution) exhibits a peak when plotted with respect to density. The trend resembles a Gaussian curve with the peak near the critical density. This observation can form the basis for a simple recursion and extrapolation from the highest available order to infinite order. The resulting extrapolation is analytic and therefore cannot fully characterize the critical region, but it remarkably improves accuracy, especially for the binodal curve. Whereas a second order theory is typically accurate for the binodal at temperatures within 90% of the critical temperature, the extrapolated result is accurate to within 99% of the critical temperature. In addition to square well spheres and Lennard-Jones chains, we demonstrate how the method can be applied semi-empirically to the Perturbed Chain - Statistical Associating Fluid Theory (PC-SAFT)

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

Imaging outside the box: Resolution enhancement in X-ray coherent diffraction imaging by extrapolation of diffraction patterns

Coherent diffraction imaging is a high-resolution imaging technique whose potential can be greatly enhanced by applying the extrapolation method presented here. We demonstrate the enhancement in resolution of a non-periodical object reconstructed from an experimental X-ray diffraction record which contains about 10% missing information, including the pixels in the center of the diffraction pattern. A diffraction pattern is extrapolated beyond the detector area and as a result, the object is reconstructed at an enhanced resolution and better agreement with experimental amplitudes is achieved. The optimal parameters for the iterative routine and the limits of the extrapolation procedure are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Flat-histogram extrapolation as a useful tool in the age of big data

In this work, we review recent work by the authors to revisit the concept of extrapolating thermodynamic properties of classical systems using statistical mechanical principles. Specifically, we discuss how the combination of these principles with biased sampling techniques enables the prediction of free energy landscapes and other detailed information, such as structural properties, of the system in question. Remarkably accurate estimates of physical properties across a broad range of conditions have been achieved using this approach, greatly reducing the number of simulations needed to explore a given system's behaviour. While approximate, these extrapolations significantly amplify the amount of reasonably accurate information that can be extracted from simulations enabling a small set of them to feed data-intensive regression algorithms such as neural networks. Thus, this extrapolation methodology represents a useful tool for performing tasks such as high-throughput screening of physical properties, optimising force field parameters, exploring equilibrium phase behaviour, and enabling theory-guided data science for these systems.

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

SU-F-T-64: An Alternative Approach to Determining the Reference Air-Kerma Rate from Extrapolation Chamber Measurements

Purpose: Since 2008 the Physikalisch-Technische Bundesanstalt (PTB) has been offering the calibration of {sup 125}I-brachytherapy sources in terms of the reference air-kerma rate (RAKR). The primary standard is a large air-filled parallel-plate extrapolation chamber. The measurement principle is based on the fact that the air-kerma rate is proportional to the increment of ionization per increment of chamber volume at chamber depths greater than the range of secondary electrons originating from the electrode x{sub 0}. Methods: Two methods for deriving the RAKR from the measured ionization charges are: (1) to determine the RAKR from the slope of the linear fit to the so-called ’extrapolation curve’, the measured ionization charges Q vs. plate separations x or (2) to differentiate Q(x) and to derive the RAKR by a linear extrapolation towards zero plate separation. For both methods, correcting the measured data for all known influencing effects before the evaluation method is applied is a precondition. However, the discrepancy of their results is larger than the uncertainty given for the determination of the RAKR with both methods. Results: A new approach to derive the RAKR from the measurements is investigated as an alternative. The method was developed from the ground up, based on radiation transport theory. A conversion factor C(x{sub 1}, x{sub 2}) is applied to the difference of charges measured at the two plate separations x{sub 1} and x{sub 2}. This factor is composed of quotients of three air-kerma values calculated for different plate separations in the chamber: the air kerma Ka(0) for plate separation zero, and the mean air kermas at the plate separations x{sub 1} and x{sub 2}, respectively. The RAKR determined with method (1) yields 4.877 µGy/h, and with method (2) 4.596 µGy/h. The application of the alternative approach results in 4.810 µGy/h. Conclusion: The alternative method shall be established in the future.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Increasing the Measured Effective Quantum Volume with Zero Noise Extrapolation

Quantum volume is a full-stack benchmark for near-term quantum computers. It quantifies the largest size of a square circuit which can be executed on the target device with reasonable fidelity. Error mitigation is a set of techniques intended to remove the effects of noise present in the computation of noisy quantum computers when computing an expectation value of interest. Effective quantum volume is a proposed metric that applies error mitigation to the quantum volume protocol to evaluate the effectiveness not only of the target device but also of the error mitigation algorithm. Digital zero-noise extrapolation is an error mitigation technique that estimates the noiseless expectation value using circuit folding to amplify errors by known scale factors and then extrapolating computed expectation values to the zero-noise limit. Here we demonstrate that zero-noise extrapolation, with global and local unitary folding with fractional scale factors, in conjunction with dynamical decoupling, can increase the effective quantum volume over the vendor-measured quantum volume. Specifically, we measure the effective quantum volume of four IBM Quantum superconducting processor units, obtaining values that are larger than the vendor-measured quantum volume on each device. This is the first such increase reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Extrapolation of the Rainflow-Counted Load Ranges for Fatigue Assessment of the Wind Turbine's Blades

Wind turbine design standards recommend the use of statistical modeling coupled with extrapolation of the short-term load data to long-term periods for fatigue reliability assessment. However, statistical error and computational expense can limit the accuracy of such approaches. In the case of wind turbine blades, the errors are more significant because of the high material fatigue exponent that makes the damage estimations more sensitive to variations. In addition, due to different excitation sources, the flapwise load range histogram is not unimodal, and thus its statistical modeling is complex. In the present work, we provide three methods for statistical modeling of the flapwise bending moment ranges including a novel approach based on frequency-based separation of the modes. The first two methods are simplified approaches for modeling the most crucial load ranges using unimodal distributions and the third method involves multimodal distribution fitting. The research is based on 3600 10-minute aeroelastic simulations of DTU 10MW case study wind turbine from which a benchmark damage equivalent load (DEL) is calculated. The DEL calculated by each of the three proposed methods is compared to this reference. The results show that the conventional approach based on using 6 seeds as well as using mixture models fitted on the limited data lead to under-conservative results with errors up to 23%. On the other hand, the simplified unimodal approaches provided in this work can provide conservative estimations of the fatigue damage with mean values 5% and 12% higher than the benchmark. However, the variability of the DEL estimates is higher when using unimodal extrapolation of the load ranges, and the data can be conservative by 17.5%. The proposed unimodal fits suggested for modeling and extrapolation of the blade's load ranges provide less errors relatively and most importantly conservative DEL estimations while maintaining computational efficiency.

blade fatigue↗
DOE OSTI2016

FORCED FIELD EXTRAPOLATION OF THE MAGNETIC STRUCTURE OF THE H α FIBRILS IN THE SOLAR CHROMOSPHERE

We present a careful assessment of forced field extrapolation using the Solar Dynamics Observatory /Helioseismic and Magnetic Imager magnetogram. We use several metrics to check the convergence property. The extrapolated field lines below 3600 km appear to be aligned with most of the H α fibrils observed by the New Vacuum Solar Telescope. In the region where magnetic energy is far larger than potential energy, the field lines computed by forced field extrapolation are still consistent with the patterns of H α fibrils while the nonlinear force-free field results show a large misalignment. The horizontal average of the lorentz force ratio shows that the forced region where the force-free assumption fails can reach heights of 1400–1800 km. The non-force-free state of the chromosphere is also confirmed based on recent radiation magnetohydrodynamics simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Extrapolation of Efficacy from Adults to Pediatric Patients of Drugs for Treatment of Partial Onset Seizures: A Regulatory Perspective

The US Food and Drug Administration (FDA) has concluded that the efficacy of drugs approved for the treatment of partial onset seizures (POS) in adults can be extrapolated to pediatric patients 1 month of age and above and that independent efficacy trials in this pediatric population are no longer needed. This paper focuses on the dosing, pharmacokinetic (PK), exposure‐response, and clinical information that were leveraged from the approved drugs for the treatment of POS to conduct analyses that supported extrapolation of efficacy in pediatric patients. Clinical data from trials for eight drugs (levetiracetam, oxcarbazepine, topiramate, lamotrigine, gabapentin, perampanel, tiagabine, and vigabatrin) approved in both adults and pediatric patients for the treatment of POS were analyzed. Comparisons of exposures at approved doses, placebo response, and model‐based exposure‐response relationships were performed. Based on disease similarity, similar response to intervention, and similar exposure‐response relationships in adults and pediatric patients, it was concluded that extrapolation of efficacy in pediatric patients aged 1 month and above is acceptable. PK analysis to determine pediatric dose and regimens that provide drug exposure similar to that known to be effective in adult patients with POS will be required, along with long‐term open‐label safety data in pediatric patients.

Pharmacology & Pharmacy↗
DOE OSTI2022

Extrapolating Contaminant Effects from Individuals to Populations: A Case Study on Nanoparticle Toxicity to Daphnia Fed Environmentally Relevant Food Levels

Ecological risk assessment (ERA) is charged with assessing the likelihood a chemical will have adverse environmental or ecological effects. When assessing the risk of a potential contaminant to biological organisms, ecologists are most concerned with the sustainability of populations of organisms, rather than protecting every individual. However, ERA most commonly relies on data on the effect of a potential contaminant on individuals because these experiments are more feasible than costly population-level exposures. In this work, we address the challenge of extrapolating these individual-level results to predict population-level effects. Previous per-capita population growth rate estimates calculated from individual-level exposures of Daphnia pulicaria to silver nanoparticles (AgNPs) at different food rations predict a critical daily food requirement for daphnid populations exposed to 200 μg/L AgNPs to avoid extinction. To test this, we exposed daphnid populations to the same AgNP concentration at three different food inputs, with the lowest ration close to the extinction threshold predicted from data on individuals. The two populations with the higher food inputs persisted, and the population with the lowest food input went extinct after 50 days but did persist through two generations. Further, we demonstrate that we can extrapolate between these levels of biological organization by parameterizing an individual-level biomass model with data on individuals’ response to AgNPs and using these parameters to predict the outcome for control and AgNP-exposed populations. Key to successful extrapolation is careful modeling of temporal changes in resource density, driven by both the experimental protocols and feedback from the consumer. The implication for ecotoxicology is that estimates of extinction thresholds based on studies of individuals may be reliable predictors of population outcomes, but only with careful treatment of resource dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Testing the suitability of geologic frameworks for extrapolating hydraulic properties across regional scales

The suitability of geologic frameworks for extrapolating hydraulic conductivity (K) to length scales commensurate with hydraulic data is difficult to assess. A novel method is presented for evaluating assumed relations between K and geologic interpretations for regional-scale groundwater modeling. The approach relies on simultaneous interpretation of multiple aquifer tests using alternative geologic frameworks of variable complexity, where each framework is incorporated as prior information that assumes homogeneous K within each model unit. This approach is tested at Pahute Mesa within the Nevada National Security Site (USA), where observed drawdowns from eight aquifer tests in complex, highly faulted volcanic rocks provide the necessary hydraulic constraints. The investigated volume encompasses 40 mi3 (167 km3) where drawdowns traversed major fault structures and were detected more than 2 mi (3.2 km) from pumping wells. Complexity of the five frameworks assessed ranges from an undifferentiated mass of rock with a single unit to 14 distinct geologic units. Results show that only four geologic units can be justified as hydraulically unique for this location. The approach qualitatively evaluates the consistency of hydraulic property estimates within extents of investigation and effects of geologic frameworks on extrapolation. Distributions of transmissivity are similar within the investigated extents irrespective of the geologic framework. In contrast, the extrapolation of hydraulic properties beyond the volume investigated with interfering aquifer tests is strongly affected by the complexity of a given framework. As a result, testing at Pahute Mesa illustrates how this method can be employed to determine the appropriate level of geologic complexity for large-scale groundwater modeling.

58 GEOSCIENCES↗
DOE OSTI2020

Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale

Predictions of the bulk scale thermal conductivity of solids using non-equilibrium molecular dynamics (MD) simulations have relied on the linear extrapolation of the thermal resistivity versus the reciprocal of the system length in the simulations. Several studies have reported deviation of the extrapolation from linearity near the micro-scale, raising a concern of its applicability to large systems. To investigate this issue, present work conducted extensive MD simulations of silicon with two different potentials (EDIP and Tersoff-II) for unprecedented length scales up to 10.3 μm and simulation times up to 530 ns. For large systems ≥0.35 μm in size the non-linearity of the extrapolation of the reciprocal of the thermal conductivity is mostly due to ignoring the dependence of the thermal conductivity on temperature. To account for such dependence, the present analysis fixes the temperature range for determining the gradient for calculating the thermal conductivity values. However, short systems ≤0.23 μm in size show significant non-linearity in the calculated thermal conductivity values using a temperature window of 500 ± 10 K from the simulations results with the EDIP potential. Since these system sizes are shorter than the mean phonon free path in EDIP (~0.22 μm), the nonlinearity may be attributed to phonon transport. For the MD simulations with the Tersoff-II potential there is no significant non-linearity in the calculated thermal conductivity values for systems ranging in size from 0.05 to 5.4 μm.

42 ENGINEERING↗
DOE OSTI2020

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the number of reaction intermediates can be very large, and the cost of calculating the adsorption energies by DFT for all surface intermediates even for one active site model can become prohibitive. In this paper, we have identified appropriate descriptors and machine learning models that can be used to predict a significant part of these adsorption energies given data on the rest of them. Furthermore, our investigations also included the case when the species data used to train the predictive model are of different size relative to the species the model tries to predict—this is an extrapolation in the data space which is typically difficult with regular machine learning models. Due to the relative size of the available data sets, we have attempted to extrapolate from the larger species to the smaller ones in the current work. Here, we have developed a neural network based predictive model that combines an established additive atomic contribution based model with the concepts of a convolutional neural network that, when extrapolating, achieves a statistically significant improvement over the previous models.

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

Simple extrapolation method to predict the electronic structure of conjugated polymers from calculations on oligomers

In this study, we introduce two simple tight-binding models, which we call fragment frontier orbital extrapolations (FFOE), to extrapolate important electronic properties to the polymer limit using electronic structure calculations on only a few small oligomers. In particular, we demonstrate by comparison to explicit density functional theory calculations that for long oligomers the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and of the first electronic excited state are accurately described as a function of number of repeat units by a simple effective Hamiltonian parameterized from electronic structure calculations on monomers, dimers and, optionally, tetramers. For the alternating copolymer materials that currently comprise some of the most efficient polymer organic photovoltaic devices one can use these simple but rigorous models to extrapolate computed properties to the polymer limit based on calculations on a small number of low-molecular-weight oligomers.

14 SOLAR ENERGY↗