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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Large-scale application of free energy perturbation calculations for antibody design

Abstract Alchemical free energy perturbation (FEP) is a rigorous and powerful technique to calculate the free energy difference between distinct chemical systems. Here we report our implementation of automated large-scale FEP calculations, using the Amber software package, to facilitate antibody design and evaluation. In combination with Hamiltonian replica exchange, our FEP simulations aim to predict the effect of mutations on both the binding affinity and the structural stability. Importantly, we incorporate multiple strategies to faithfully estimate the statistical uncertainties in the FEP results. As a case study, we apply our protocols to systematically evaluate variants of the m396 antibody for their conformational stability and their binding affinity to the spike proteins of SARS-CoV-1 and SARS-CoV-2. By properly adjusting relevant parameters, the particle collapse problems in the FEP simulations are avoided. Furthermore, large statistical errors in a small fraction of the FEP calculations are effectively reduced by extending the sampling, such that acceptable statistical uncertainties are achieved for the vast majority of the cases with a modest total computational cost. Finally, our predicted conformational stability for the m396 variants is qualitatively consistent with the experimentally measured melting temperatures. Our work thus demonstrates the applicability of FEP in computational antibody design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Physical optics simulations with PHASE for SwissFEL beamlines

PHASE is a software tool for physical optics simulation based on the stationary phase approximation method. The code is under continuous development since about 20 years and has been used for instance for fundamental studies and ray tracing of various beamlines at the Swiss Light Source. Along with the planning for SwissFEL a new hard X-ray free electron laser under construction, new features have been added to permit practical performance predictions including diffraction effects which emerge with the fully coherent source. We present the application of the package on the example of the ARAMIS 1 beamline at SwissFEL. The X-ray pulse calculated with GENESIS and given as an electrical field distribution has been propagated through the beamline to the sample position. We demonstrate the new features of PHASE like the treatment of measured figure errors, apertures and coatings of the mirrors and the application of Fourier optics propagators for free space propagation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Cluster cosmology without cluster finding

ABSTRACT We propose that observations of supermassive galaxies contain cosmological statistical constraining power similar to conventional cluster cosmology, and we provide promising indications that the associated systematic errors are comparably easier to control. We consider a fiducial spectroscopic and stellar mass complete sample of galaxies drawn from the Dark Energy Spectroscopic Instrument (DESI) and forecast how constraints on Ωm–σ8 from this sample will compare with those from number counts of clusters based on richness λ. At fixed number density, we find that massive galaxies offer similar constraints to galaxy clusters. However, a mass-complete galaxy sample from DESI has the potential to probe lower halo masses than standard optical cluster samples (which are typically limited to λ ≳ 20 and Mhalo ≳ 1013.5 M⊙ h−1); additionally, it is straightforward to cleanly measure projected galaxy clustering wp for such a DESI sample, which we show can substantially improve the constraining power on Ωm. We also compare the constraining power of M*-limited samples to those from larger but mass-incomplete samples [e.g. the DESI Bright Galaxy Survey (BGS) sample]; relative to a lower number density M*-limited samples, we find that a BGS-like sample improves statistical constraints by 60 per cent for Ωm and 40 per cent for σ8, but this uses small-scale information that will be harder to model for BGS. Our initial assessment of the systematics associated with supermassive galaxy cosmology yields promising results. The proposed samples have a ∼10 per cent satellite fraction, but we show that cosmological constraints may be robust to the impact of satellites. These findings motivate future work to realize the potential of supermassive galaxies to probe lower halo masses than richness-based clusters and to potentially avoid persistent systematics associated with optical cluster finding.

(cosmology): large-scale structure of Universe↗
DOE OSTI2020

A Step-Down Test Procedure for Wavelet Shrinkage Using Bootstrapping

Wavelet thresholding (or shrinkage) attempts to remove the noises existing in the signals while preserving inherent pattern characteristics in the reconstruction of true signals. For data-denoising purpose, we present a new wavelet thresholding procedure which employs the step-down testing idea of identifying active contrasts in unreplicated fractional factorial experiments. The proposed method employs bootstrapping methods to a step-down test for thresholding wavelet coefficients. By introducing the concept of a false discovery error rate in testing wavelet coefficients, we shrink the wavelet coefficients with p -values higher than the error rate. The error rate controls the expected proportion of wrongly accepted coefficients among chosen wavelet coefficients. Bootstrap samples are used to approximate the p -value for computational efficiency. We also present some guidelines for selecting the values of hyper-parameters which affect the performance in the step-down thresholding procedure. Based on some common testing signals and an air-conditioner sounds example, the comparison of our proposed procedure with other thresholding methods in the literature is performed. The analytical results show that the proposed procedure has a potential in data-denoising and data-reduction in a variety of signal reconstruction applications.

42 ENGINEERING↗
DOE OSTI2024

Impacts of Non-Ideal Back Contact on Capacitance Measurements in CdTe Solar Cells

CdTe solar cells suffer from a non-ideal back contact which can strongly affect the equivalent circuit model and complicate capacitance measurements. Here, five different back contact materials are deposited on identical CdTe absorbers and their influence on capacitance measurements is characterized. A five-element equivalent circuit model is shown to represent a CdTe solar cell with a non-ideal back contact, and capacitance-frequency (C-f) measurements on each sample clearly show the influence of this contact. Capacitance-voltage (C-V) measurements on each sample show the influence of frequency on measured capacitance. In the AlGaOx/Au sample, temperature dependent C-fs show the back barrier height to be 240 meV, and ongoing measurements will give a comparison of back barrier heights for all samples. This study provides insight into the efficacy of various back contacts and highlights potential errors in the interpretation of capacitance measurements due to the presence of the back contact.

cadmium compounds↗
DOE OSTI2019

General-Surrogate Adaptive Sampling Using Interquartile Range for Design Space Exploration

Abstract A surrogate model is a common tool to approximate system response at untested points for design space exploration. Adaptive sampling has been studied for improving the accuracy of surrogates iteratively by introducing additional samples (simulations and experiments). New samples are often selected based on the estimated uncertainty in the design space. While some surrogates such as kriging have readily available uncertainty models for their predictions, other surrogates do not. Consequently, there have been studies of using the process of leaving-samples-out (LSO) used in cross-validation tools to estimate prediction uncertainty, such as the universal prediction distribution (UPD). In this paper, an adaptive sampling scheme for general surrogates is proposed based on LSO, similar to cross-validation and interquartile range (IQR). Multiple submodels are first developed from LSO. The uncertainty is then estimated from the IQR of these surrogates at a given point. New samples are added iteratively at the point with maximum IQR for design space exploration. The proposed scheme is illustrated using kriging, radial basis function, and neural network surrogates. The proposed scheme is evaluated using four algebraic test functions. Multiple sets of initial samples were produced to account for randomness. For these test functions, the proposed scheme was found to be more accurate and robust than kriging with its own uncertainty model. The proposed scheme was more accurate than the UPD for three out of the four test functions. For a fixed number of samples, the IQR-based adaptive sampling also proved to be more accurate than all-at-once sampling in most cases even when the estimated uncertainty was only mildly correlated with prediction errors.

Engineering↗
DOE OSTI2026

Design of a Molten Salt Flow Cell for Combined Absorbance and Laser-Induced Breakdown Spectroscopy for Online Measurements

A novel flow cell allowing for multiple optical spectroscopy measurements on flowing molten salts was designed, and demonstrative calibrations of impurities in aqueous samples were performed. Online compositional measurements of molten salts are of high interest to monitor the state of relevant solar and nuclear systems. Here, the Spectroscopic Configuration for Optical Real-Time Characterization of High-Temperature (SCORCH) fluids cell was designed to meet this need by providing optical access to a high-temperature molten salt sample stream without physical contact between the sample and window materials. Laser-induced breakdown spectroscopy (LIBS) was utilized to quantify Li, Cr, Fe, Ni, Sr, and Pr at concentrations ranging nominally from 0 to 315 mmol L −1 . Laser power, frequency, and plasma position were optimized to mitigate challenges associated with sample splashing. Univariate calibration models were built with R 2 > 0.98, percent root mean square error of cross-validation (%RMSECV) as low as 2.7%, and limits of quantification (LOQs) down to 4.1 mmol L −1 . Simultaneously, absorbance calibrations were developed for the applicable analytes (Cr, Ni, and Pr) using Beer’s law with a pathlength of 4.41 ± 0.10 mm. These models provide excellent quantification performance with R 2 > 0.999, %RMSECV as low as 0.6%, and LODs down to 0.08 mmol L −1 . Although these calibrations were performed for each spectroscopic technique separately, the two methods may be combined in the future through multivariate modeling and sensor fusion to provide more robust models with the benefits of both techniques (e.g., absorbance: oxidation state concentrations, LIBS: elemental concentration). Additionally, optimized spectrometers may be deployed to enhance sensitivity.

absorbance spectroscopy↗
DOE OSTI2020

Reconciling Chord Length Distributions and Area Distributions for Fields of Fractal Cumulus Clouds

While the total cover of broken cloud fields can in principle be obtained from one-dimensional measurements, the cloud size distribution normally differs between two-dimensional (area) and one-dimensional retrieval (chord length) methods. In this study, we use output from high-resolution Large Eddy Simulations to generate a transfer function between the two. We retrieve chord lengths and areas for many clouds, and plot the one as a function of the other, and vice versa. We find that the cloud area distribution conditional on the chord length behaves like a gamma distribution with well-behaved parameters, with a mean μ=1.1L and a shape parameter β=L−0.645. Using this information, we are able to generate a transfer function that can adjust the chord length distribution so that it comes much closer to the cloud area distribution. Our transfer function improves the error in predicting the mean cloud size, and is performs without strong biases for smaller sample sizes. However, we find that the method is still has difficulties in accurately predicting the frequency of occurrence of the largest cloud sizes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1971

Bias and spread in EVT performance tests.

Performance tests (error probability measurements) of communications systems characterized by low bit rates and high reliability requirements frequently utilize classical extreme value theory (EVT) to avoid the excessive test times encountered with bit error rate (BER) tests. If the underlying noise is Gaussian or perturbed Gaussian, the EVT error estimates have either excessive bias or excessive variance if an insufficient number of test samples is used. EVT is examined to explain the cause of this bias and spread. Experimental verification is made by testing a known Gaussian source, and procedures that minimize these effects are described. It seems apparent that even under the best of conditions the EVT test results are not particularly better than those of BER tests.

Smith, J. G.↗
NASA NTRS1973

Analysis of temperature-dependent neutron transmission and self-indication measurements on tantalum at 2-keV neutron energy

The method of pseudo-resonance cross sections is used to analyze published temperature-dependent neutron transmission and self-indication measurements on tantalum in the unresolved region. In the energy region analyzed, 1825.0 to 2017.0 eV, a direct application of the pseudo-resonance approach using a customary average strength function will not provide effective cross sections which fit the measured cross section behavior. Rather a local value of the strength function is required, and a set of resonances which model the measured behavior of the effective cross sections is derived. This derived set of resonance parameters adequately represents the observed resonance hehavior in this local energy region. Similar analyses for the measurements in other unresolved energy regions are necessary to obtain local resonance parameters for improved reactor calculations. This study suggests that Doppler coefficients calculated by sampling from grand average statistical distributions over the entire unresolved resonance region can be in error, since significant local variations in the statistical distributions are not taken into consideration.

Semler, T. T.↗
NASA NTRS1977

General purpose computer program for interacting supersonic configurations. User's manual

The input data required to execute the computer program ISCON are described. The program generates a numerical procedure for the determination of unsteady aerodynamic forces on arbitrarily interacting wings and tails in supersonic flow. A velocity potential gradient method is used. Constant Mach number is assumed throughout the flow field. Lifting surfaces are represented by trapezoidal elements which can be generated automatically by the program. The wake field is represented by rectangular strip elements. The formulation is reviewed as well as input overview and input format. Instruction on how to use ISCON, a sample problem, and the restart feature are discussed. Program size limitations, computer program flow, and error messages are also included along with a description of the SS31 program used to compute the coefficients of surface spline.

Crill, W.↗
NASA NTRS1979

Econometric models for predicting confusion crop ratios

Results for both the United States and Canada show that econometric models can provide estimates of confusion crop ratios that are more accurate than historical ratios. Whether these models can support the LACIE 90/90 accuracy criterion is uncertain. In the United States, experimenting with additional model formulations could provide improved methods models in some CRD's, particularly in winter wheat. Improved models may also be possible for the Canadian CD's. The more aggressive province/state models outperformed individual CD/CRD models. This result was expected partly because acreage statistics are based on sampling procedures, and the sampling precision declines from the province/state to the CD/CRD level. Declining sampling precision and the need to substitute province/state data for the CD/CRD data introduced measurement error into the CD/CRD models.

Umberger, D. E.↗
NASA NTRS1979

Flight test evaluation of predicted light aircraft drag, performance, and stability

A technique was developed which permits simultaneous extraction of complete lift, drag, and thrust power curves from time histories of a single aircraft maneuver such as a pull up (from V max to V stall) and pushover (to V max for level flight). The technique, which is an extension of nonlinear equations of motion of the parameter identification methods of Iliff and Taylor and includes provisions for internal data compatibility improvement as well, was shown to be capable of correcting random errors in the most sensitive data channel and yielding highly accurate results. Flow charts, listings, sample inputs and outputs for the relevant routines are provided as appendices. This technique was applied to flight data taken on the ATLIT aircraft. Lack of adequate knowledge of the correct full throttle thrust horsepower true airspeed variation and considerable internal data inconsistency made it impossible to apply the trajectory matching features of the technique.

Smetana, F. O.↗
NASA NTRS1981

Laser measuring system for incremental assemblies

Wire-wrapped frame assemblies used in spark chambers and the like can be measured using a system which utilizes a laser, an interferometer, and a retroreflector to precisely measure distance. A light source and a photodetector are located adjacent the incremental assembly and mounted on a movable carriage. The interferometer is also mounted on the movable carriage, while the laser and retroreflector are positioned at either end of the carriage track. The carriage is moved along one edge of the incremental assembly between the retroreflector and the laser, and as the carriage is moved, the light from the light source to the photodetector is interrupted. This produces a trigger command to a control unit which in turn causes a distance measurement to be made. A printout is provided for each sampling trigger command to list such items as ideal position, actual position and amount of error.

Etzel, J. G.↗
NASA NTRS1985

Analyzing the test process using structural coverage

A large, commercially developed FORTRAN program was modified to produce structural coverage metrics. The modified program was executed on a set of functionally generated acceptance tests and a large sample of operational usage cases. The resulting structural coverage metrics are combined with fault and error data to evaluate structural coverage. It was shown that in the software environment the functionally generated tests seem to be a good approximation of operational use. The relative proportions of the exercised statement subclasses change as the structural coverage of the program increases. A method was also proposed for evaluating if two sets of input data exercise a program in a similar manner. Evidence was provided that implies that in this environment, faults revealed in a procedure are independent of the number of times the procedure is executed and that it may be reasonable to use procedure coverage in software models that use statement coverage. Finally, the evidence suggests that it may be possible to use structural coverage to aid in the management of the acceptance test processed.

Ramsey, James↗
NASA NTRS1987

Precise timing of the last interglacial period from mass spectrometric determination of thorium-230 in corals

The development of mass spectrometric techniques for determination of Th-230 abundance has made it possible to reduce analytical errors in (U-238)-(U-234)-(Th-230) dating of corals even with very small samples. Samples of 6 x 10 to the 8th atoms of Th-230 can be measured to an accuracy of + or - 3 percent (2sigma), and 3 x 10 to the 10th atoms of Th-230 can be measured to an accuracy of + or - 0.2 percent. The time range over which useful age data on corals can be obtained now ranges from about 50 to about 500,000 years. For young corals, this approach may be preferable to C-14 dating. The precision with which the age of a coral can now be determined should make it possible to critically test the Milankovitch hypothesis concerning Pleistocene climate fluctuations. Analyses of a number of corals that grew during the last interglacial period yield ages of 122,000 to 130,000 years. The ages coincide with, or slightly post-date, the summer solar insolation high at 65 deg N latitude which occurred 128,000 years ago. This supports the idea that changes in Pleistocene climate can be the result of variations in the distribution of solar insolation caused by changes in the geometry of the earth's orbit and rotation axis.

Chen, J. H.↗
NASA NTRS1990

A mid-latitude balloon-borne observation of total odd nitrogen

A balloon-borne instrument to measure total odd nitrogen NO(y) has been developed. A converter which enables catalytic conversion of NO(y) into nitric oxide on a heated gold surface is combined with a chemiluminescence detector. The conversion efficiency for NO2 was measured to be close to 100 percent at pressures between 60 and 7 mb. The major source of errors in the balloon-borne measurements are the uncertainties in the estimates of the sample flow rate and the zero level of the instrument. The NO(y) concentration was measured at altitudes between 12 and 28 km with a precision of about 25 percent on a balloon experiment conducted at latitude 44 deg N in June 1989. The NO(y) concentration has been measured to be 1.5 + or - 0.4, 3 + or - 0.7, 10 + or - 3, and 14 + or - 4 ppbv at altitudes of 17, 20, 25, and 28 km, respectively.

Kondo, Y.↗
NASA NTRS1992

Solar-type xenon - Isotopic abundances in Pesyanoe

Elemental and isotopic abundances of Ar and Xe were measured in three grain-size separates in the dark phase of the enstatite achondrite Pesyanoe by stepwise heating, using a combination of pyrolysis and combustion steps. The data reveal a low-temperature gas fraction with Ar/Xe ratios close to the solar ratio and isotopically similar to solar-type Ar and Xe observed in lunar samples. The gas released at intermediate temperature steps shows that Ar and Xe are isotopically fractionated, compared to the low-temperature components. Pesyanoe does not have excess Ar-40 and fission Xe, which means its parent body was too small for ion reimplantation. It is concluded that solar-type Xe isotopic abundances can be inferred from the low-temperature component. A comparison of Pesyanoe and lunar data shows that isotopic signatures of solar-wind Xe, as sampled at two different points in solar system space and time, are identical within experimental error.

Kim, J. S.↗