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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The cosine-sine decomposition with different-orbitals-for-different-spins determinants

We report the spin decomposition of a spin-contaminated different-orbitals-for-different-spins (DODS) wave function is formulated in terms of the Krylov space of the $\hat{S}^2$ ||operator. The number of determinants that contribute to the various projected spin eigenfunctions vertical | $\psi ; S, M \rangle$ depends on the sparsity of the orbital overlap matrix X between the α and β spatial orbitals. The cosine-sine decomposition (CSD) procedure may be applied to this overlap matrix, and the resulting redundant orbital transformations may be applied to the α and β spatial orbitals. This produces a sparse X' matrix in the transformed basis in which each row or column has either one or two nonzero elements. This sparse X' matrix simplifies the spin-decomposition procedure in three ways:1) it reduces the number of contributing determinants within the Krylov basis functions and within the projected spin functions, 2) it reduces the effective orbital dimension through elimination of the frozen core and frozen virtual orbitals, and 3) it simplifies the spin-decomposition procedure in both the original and transformed bases by limiting the Krylov space dimension. These simplifications all reduce the computational effort for the spin-decomposition process. This procedure is implemented within a string-based DODS determinant formulation and applied to spin projection of unrestricted Hartree-Fock determinants.

unrestricted Hartree-Fock↗
DOE OSTI2020

Introductory guide to backgrounds in XPS spectra and their impact on determining peak intensities

Photoelectron and Auger peaks are central to most of the important uses of x-ray photoelectron spectroscopy (XPS), and thus, they receive the most attention in many types of analysis. Quantitative chemical analysis using XPS requires the assessment of the intensities of the photoemission peaks of the elements detected. Determination of peak intensities requires separation of the photoelectron peak signals from the background on which the peaks rest. For the determination of peak area intensities, the background is subtracted from overall signal intensity. The spectral background is also critical when peak fitting is used to determine intensities of overlapping peaks, and the model of background used in this process can impact the results. In addition to the impact on quantitative analysis, information about the depth distribution of elements in the near surface region can often be obtained by visual inspection of the background and quantified using appropriate modeling. Here, this introductory guide provides some basic information about backgrounds in the XPS analysis, describes the types of background models that are commonly used, suggests some of their strengths and weaknesses, and provides examples of their use and misuse. Although the fundamental nature of some components of the background signals in XPS is not understood, indicating that none of the models in use are fully correct and the area is subject to active research, appropriate good practices have been established for most routine analysis. The guide describes good practices, identifies errors that frequently appear in the literature, and uses examples to demonstrate the impacts of background selections on determinations of peak intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comparison of Spectroscopic Techniques for Determining the Peroxide Value of 19 Classes of Naturally Aged, Plant-Based Edible Oils

The peroxide value of edible oils is a measure of the degree of oxidation, which directly relates to the freshness of the oil sample. Several studies previously reported in the literature have paired various spectroscopic techniques with multivariate analyses to rapidly determine peroxide values using field portable and process instrumentation; those efforts presented “best-case scenarios” with oils from narrowly defined training and test sets. The purpose of this paper is to evaluate the use of near- and mid-infrared absorption and Raman scattering spectroscopies on oil samples from different oil classes, including seasonal and vendor variations, to determine which measurement technique or combination thereof is best for predicting peroxide values. Following peroxide value assays of each oil class using an established titration-based method, global and global-subset calibration models were constructed from spectroscopic data collected on the 19 oil classes used in this study. Spectra from each optical technique were used to create partial least squares regression calibration models to predict the peroxide value of unknown oil samples. A global peroxide value model based on near-infrared (8 mm optical path length) oil measurements produced the lowest RMSEP (4.9), followed by 24 mm optical path length near infrared (5.1), Raman (6.9) and 50 µm optical path length mid-infrared (7.3). However, it was determined that the Raman RMSEP resulted from chance correlations. Global peroxide value models based on low-level fusion of the NIR (8 and 24 mm optical path length) data and all infrared data produced the same RMSEP of 5.1. Global subset models, based on any of the spectroscopies and olive oil training sets from any class (pure, extra light, extra virgin), all failed to extrapolate to the non-olive oils. However, the near-infrared global subset model built on extra virgin olive oil could extrapolate to test samples from other olive oil classes. This work demonstrates the difficulty of developing a truly global method for determining peroxide value of oils.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comparison of methodologies used to determine aromatic lignin unit ratios in lignocellulosic biomass

Abstract Background Multiple analytical methods have been developed to determine the ratios of aromatic lignin units, particularly the syringyl/guaiacyl (S/G) ratio, of lignin biopolymers in plant cell walls. Chemical degradation methods such as thioacidolysis produce aromatic lignin units that are released from certain linkages and may induce chemical changes rendering it difficult to distinguish and determine the source of specific aromatic lignin units released, as is the case with nitrobenzene oxidation methodology. NMR methods provide powerful tools used to analyze cell walls for lignin composition and linkage information. Pyrolysis-mass spectrometry methods are also widely used, particularly as high-throughput methodologies. However, the different techniques used to analyze aromatic lignin unit ratios frequently yield different results within and across particular studies, making it difficult to interpret and compare results. This also makes it difficult to obtain meaningful insights relating these measurements to other characteristics of plant cell walls that may impact biomass sustainability and conversion metrics for the production of bio-derived fuels and chemicals. Results The authors compared the S/G lignin unit ratios obtained from thioacidolysis, pyrolysis-molecular beam mass spectrometry (py-MBMS), HSQC liquid-state NMR and solid-state (ss) NMR methodologies of pine, several genotypes of poplar, and corn stover biomass. An underutilized approach to deconvolute ssNMR spectra was implemented to derive S/G ratios. The S/G ratios obtained for the samples did not agree across the different methods, but trends were similar with the most agreement among the py-MBMS, HSQC NMR and deconvoluted ssNMR methods. The relationship between S/G, thioacidolysis yields, and linkage analysis determined by HSQC is also addressed. Conclusions This work demonstrates that different methods using chemical, thermal, and non-destructive NMR techniques to determine native lignin S/G ratios in plant cell walls may yield different results depending on species and linkage abundances. Spectral deconvolution can be applied to many hardwoods with lignin dominated by S and G units, but the results may not be reliable for some woody and grassy species of more diverse lignin composition. HSQC may be a better method for analyzing lignin in those species given the wealth of information provided on additional aromatic moieties and bond linkages. Additionally, trends or correlations in lignin characteristics such as S/G ratios and lignin linkages within the same species such as poplar may not necessarily exhibit the same trends or correlations made across different biomass types. Careful consideration is required when choosing a method to measure S/G ratios and the benefits and shortcomings of each method discussed here are summarized.

09 BIOMASS FUELS↗
DOE OSTI2020

Determination of Stress-Free Lattice Spacing (D₀) for Residual Stress Relaxation Measurement in Ni-based Superalloys by Neutron Diffraction

The residual stress and its relaxation in critical engineering components are key to structural materials reliability. The determination of residual stress in bulk engineering structures like Ni-based superalloys can be conducted by measuring the lattice strain with penetrating neutron diffraction. The state-of-the-art engineering diffraction beamline VULCAN at the Oak Ridge National Laboratory (ORNL) Spallation Neutron Source (SNS) provides the critical capability to evaluate the residual strain/stress relaxation in engineering component thanks to the high flux and event data features. By the means of residual stress/strain calculation, it is critical to accurately determine the stress-free lattice spacing d₀, which can be altered by the change of chemistry, unrelieved stress, and measurement scheme. Here we reported d₀ determination for determining residual stress relaxation and distribution in Alloy 718 superalloys after different quenching treatments. Selection of locations for d₀ measurement was discussed by considering the neutron path, attenuation and sample alignment. A dynamic d₀ that resulted from atom diffusion and chemistry change was estimated as function of time for the in-situ relaxation characterization. It demonstrated how the dynamic d₀ values may influence on the strain calculation in different thermally treated samples. The results highlight the importance of dynamic d₀ for in-situ relaxation involving chemical changes and provide guidance to the dynamic d₀ measurement and simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Determination of particle-dependent light response for defining detector response functions

This study comprehensively characterizes two scintillation detectors, an organic deuterated liquid and a stilbene crystal, concerning their response to charged particles such as electrons, protons, alphas, and carbon nuclei. The Birks function was used to determine the detectors’ response to charged particles, enabling the determination of particle-dependent light responses. The particle-dependent light characterization was used to determine detector response functions (DRF) using Geant in combination with Gamma Detector Response and Analysis Software (GADRAS). These DRFs enhance GADRAS by enabling full spectral analysis functionality for previously underrepresented detector materials. Additionally, neutron-specific DRFs are determined for neutron energy spectrum unfolding applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

General-Purpose Bayesian Tensor Learning With Automatic Rank Determination and Uncertainty Quantification

A major challenge in many machine learning tasks is that the model expressive power depends on model size. Low-rank tensor methods are an efficient tool for handling the curse of dimensionality in many large-scale machine learning models. The major challenges in training a tensor learning model include how to process the high-volume data, how to determine the tensor rank automatically, and how to estimate the uncertainty of the results. While existing tensor learning focuses on a specific task, this paper proposes a generic Bayesian framework that can be employed to solve a broad class of tensor learning problems such as tensor completion, tensor regression, and tensorized neural networks. We develop a low-rank tensor prior for automatic rank determination in nonlinear problems. Our method is implemented with both stochastic gradient Hamiltonian Monte Carlo (SGHMC) and Stein Variational Gradient Descent (SVGD). We compare the automatic rank determination and uncertainty quantification of these two solvers. We demonstrate that our proposed method can determine the tensor rank automatically and can quantify the uncertainty of the obtained results. We validate our framework on tensor completion tasks and tensorized neural network training tasks.

Bayesian inference↗
DOE OSTI2020

Sequencing and Analysis of the Sex Determination Region of Populus trichocarpa

The ages and sizes of a sex-determination region (SDR) are difficult to determine in non-model species. Due to the lack of recombination and enrichment of repetitive elements in SDRs, the quality of assembly with short sequencing reads is universally low. Unique features present in the SDRs help provide clues about how SDRs are established and how they evolve in the absence of recombination. Several Populus species have been reported with a male heterogametic configuration of sex (XX/XY system) mapped on chromosome 19, but the exact location of the SDR has been inconsistent among species, and thus far, none of these SDRs has been fully assembled in a genomic context. Here we identify the Y-SDR from a Y-linked contig directly from a long-read PacBio assembly of a Populus trichocarpa male individual. We also identified homologous gene sequences in the SDR of P. trichocarpa and the SDR of the W chromosome in Salix purpurea. We show that inverted repeats (IRs) found in the Y-SDR and the W-SDR are lineage-specific. We hypothesize that, although the two IRs are derived from the same orthologous gene within each species, they likely have independent evolutionary histories. Furthermore, the truncated inverted repeats in P. trichocarpa may code for small RNAs that target the homologous gene for RNA-directed DNA methylation. These findings support the hypothesis that diverse sex-determining systems may be achieved through similar evolutionary pathways, thereby providing a possible mechanism to explain the lability of sex-determination systems in plants in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Advancing Molecular Weight Determination of Lignin by Multi-Angle Light Scattering

Due to the complexity and recalcitrance of lignin, its chemical characterization is a key factor preventing the valorization of this abundant material. Multi-angle light scattering (MALS) is becoming a sought-after technique for absolute molecular weight (MW) determination of polymers and proteins. Lignin is a suitable candidate for MW determination via MALS, yet further investigation is required to confirm its absolute MW values and molecular size. Studies aiming to break down lignin into a variety of renewable products will benefit greatly from a simple and reliable determination method like MALS. Recent pioneering studies, discussed in this review, addressed several key challenges in lignin’s MW characterization. Nevertheless, some lignin-specific issues still need to be considered for in-depth characterization. This study explores how MALS instrumentation manages the complexities of determining lignin’s MW, e.g., with simultaneous fractionation and fluorescence interference mitigation. Additionally, we rationalize the importance of a more detailed light scattering analysis for lignin characterization, including aspects like the second virial coefficient and radius of gyration.

differential refractive index increment↗
NASA NTRS1951

Determination of Shapes of Boattail Bodies of Revolution for Minimum Wave Drag

By use of an approximate equation for the wave drag of slender bodies of revolution in a supersonic flow field, the optimum shapes of certain boattail bodies are determined for minimum wave drag. The properties of three specific families of bodies are determined, the first family consisting of bodies having a given length and base area and a contour passing through a prescribed point between the nose and base, the second family having fixed length, base area, and maximum area, and the third family having given length, volume, and base area. The method presented is easily generalized to determine minimum-wave-drag profile shapes which have contours that must pass through any prescribed number of points. According to linearized theory, the optimum profiles are found to have infinite slope at the nose but zero radius of curvature so that the bodies appear to have pointed noses, a zero slope at the body base, and no variation of wave drag with Mach number. For those bodies having a specified intermediate.diameter (that is, location and magnitude given), the maximum body diameter is shown to be larger, in general, than the specified diameter. It is also shown that, for bodies having a specified maximum diameter, the location of the maximum diameter is not arbitrary but is determined from the ratio of base diameter to maximum diameter.

Adams, Mac C.↗
NASA NTRS1972

A study of the properties of beryllium doped silicon with particular emphasis on diffusion mechanisms: Profiles of depth dependent conductivity as determined by electrical surface probes

Very large diffusion coefficients were encountered and required the determination of impurity profiles for samples approximately 1 cm thick. Since conductivity values are readily converted into concentrations of electrically active impurities, the major problem became that of accurately determining the conductivity profiles of beryllium diffused silicon samples. Four-point probe measurements on samples having depth conductivities are interpreted in terms of conductivity profiles, based on an exact solution of the problem of exponentially depth dependent conductivity. Applications include surface conductivity determination where the form of the conductivity profile is known, and conductivity profile determination from probe measurements taken as the sample surface is progressively lapped away. The application is limited to samples having conductivity monotonically decreasing with depth from the probed surface.

Franks, R. K.↗
NASA NTRS1972

Advanced techniques for determining long term compatibility of materials with propellants

The search for advanced measurement techniques for determining long term compatibility of materials with propellants was conducted in several parts. A comprehensive survey of the existing measurement and testing technology for determining material-propellant interactions was performed. Selections were made from those existing techniques which were determined could meet or be made to meet the requirements. Areas of refinement or changes were recommended for improvement of others. Investigations were also performed to determine the feasibility and advantages of developing and using new techniques to achieve significant improvements over existing ones. The most interesting demonstration was that of the new technique, the volatile metal chelate analysis. Rivaling the neutron activation analysis in terms of sensitivity and specificity, the volatile metal chelate technique was fully demonstrated.

Green, R. L.↗
NASA NTRS1973

A study to explore the use of orbital remote sensing to determine native arid plant distribution

The author has identified the following significant results. A theory has been developed of a method for determining the reflectivities of natural areas from ERTS-1 data. This method requires the following measurements: (1) ground truth reflectivity data from two different calibration areas; (2) radiance data from ERTS-1 MSS imagery for the same two calibration areas; and (3) radiance data from ERTS-1 MSS imagery for the area(s) in which reflectivity is to be determined. The method takes into account sun angle effects and atmospheric effects on the radiance seen by the space sensor. If certain assumptions are made, the ground truth data collection need not be simultaneous with the ERTS-1 overflight. The method allows the calculation of a conversion factor for converting ERTS-1 MSS radiance measurements of a given overflight to reflectivity values. This conversion factor can be used to determine the reflectivity of any area in the general vicinity of the calibration areas which has a relatively similar overlying atmosphere. This method, or some modification of it, may be useful in ERTS investigations which require the determination of spectral signatures of areas from spacecraft data.

Mcginnies, W. G.↗
NASA NTRS1973

Orbit determination for low-thrust spacecraft: Concepts and analysis

Earth-based orbit determination capability for SEP spacecraft in multistation tracking and in thrust subsystem error modeling is described. Five different tracking strategies are applied to a 15 day segment of an Encke rendezvous mission. Both optimal and suboptimal orbit determination performance are determined for a wide range of process noise parameter values. The multi-station tracking techniques are found to be extremely effective, reducing orbit determination errors by orders of magnitude over that obtained with conventional single-station tracking. Explicitly differenced multistation data (QVLBI) is found to be least sensitive to gross modeling errors, but if a reasonably good process noise model is available, explicit differencing is not required.

Mcdanell, J. P.↗
NASA NTRS1973

Study to demonstrate the feasibility of and determine the optimum method of remote haze monitoring by satellite

The author has identified the following significant results. Ground truth data has been obtained in order to determine the amount of haze present at the time of ERTS-1 passes over the Los Angeles area. October 21, 1972 was the haziest day, that was essentially cloud free, to date. At the time of the next pass, November 8, 1972 this area was quite clear. Changes in terrain features are minimized because these were consecutive passes. Digital tapes of the ERTS-1 data from these two days are being analyzed to determine the effects of haze on the data, in order to determine the optimum method for monitoring haze from a satellite. Preliminary results indicate that a slight reduction in contrast and some distortion of spectral signatures are caused by heavy haze. This effect is thought to be sufficient to determine the presence of moderate haze without the benefit of ground truth data. It is significant to note that there is very little degradation of ERTS-1 data caused be a rather heavy haze. For many purposes the data obtained on a hazy day are just as useful as that obtained on a clear day.

Rogers, E. H.↗
NASA NTRS1972

The determination of iron, titanium, and nickel in Apollo 14 samples by cathode ray polarography.

Methods have been developed and applied to the determination of iron, titanium, and nickel in Apollo 14 fine soil and rock by differential cathode ray polarography on the same sample. A 5 mg sample was sufficient for the determination of all 3 elements. Iron and titanium were determined either directly or after cupferron separation. Nickel was determined after dimethylglyoxime separation.

Maienthal, E. J.↗
NASA NTRS1974

Determining spacecraft and airplane angular orientation from star photographs

The advantages of determining spacecraft angular orientation from star photographs include the documental nature and objectivity of the photographic image and also the high accuracy of construction of the reference system based on the stars. Use of the method presupposes installation aboard the vehicle of a specialized photographic camera adapted for photographing the stellar sky. From the mathematical viewpoint, the essence of the method amounts to: (1) Certain directions in space are identified and their direction cosines are determined in a specified coordinate system. (2) The direction cosines of these same directions are determined relative to a coordinate system fixed with the vehicle. (3) The sought angular orientation of the vehicle is calculated using the coupling equations between the specified and vehicle-fixed coordinate systems. In principle, vehicle angular orientation can be determined relative to any given reference system.

Elbakyan, K. I.↗
NASA NTRS1974

Experimental determination of the principal moments of inertia of the Helios prototype spacecraft

The moment of inertia of the Helios Spacecraft about its spin axis was determined by use of a roll-fixture using two sets of crossed flexure pivots as elastic constraints. The test procedure entailed measurement of a system oscillation period with each of a set of added moment-of-inertia increments. The tare effect of the fixture was determined by a like process and was subtracted from the gross value to yield the spacecraft roll moment of inertia to an estimated accuracy of 0.2%. Lateral moments of inertia (i.e., about each of three axes normal to the spin axis) were determined by a gravity pendulum method that makes use of the fact that any physical pendulum has a minimum period of oscillation determined by a particular distance from the axis of rotation to the system center of gravity.

Gayman, W. H.↗