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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Improving the Representation of Land Surface Processes Using the Data Assimilation Research Testbed (DART)

The land surface is a critical part of the earth system as processes related to water, carbon, energy and nitrogen cycling have important implications for climate forcing, air quality, water availability and seasonal atmospheric forecasting. Despite advances in land surface modeling, land surface model performance is often limited because of errors related to initial and boundary conditions, model structure, and parameters. Data assimilation (DA) techniques combined with an expanding network of earth system observations present an opportunity to reduce these errors and improve simulations. Here, we emphasize the implementation of tools and approaches to overcome challenges related to land DA to constrain carbon and water cycling. In particular, we discuss the implementation of adaptive inflation to modify ensemble spread in response to time-varying networks of gridded observations. We also discuss methods to generate ensemble spread through boundary condition (meteorology) forcing that can be applied to site-level applications. Next, we describe the application of vertical localization upon surface soil moisture observations, and forward operators specifically designed for the assimilation of snow and solar-induced fluorescence observations. Finally, we discuss the potential benefit of a quantile conserving filter used to update bounded quantities (state or parameter values).

Brett Raczka↗
NASA NTRS1989

Detection and avoidance of errors in computer software

The acceptance test errors of a computer software project to determine if the errors could be detected or avoided in earlier phases of development. GROAGSS (Gamma Ray Observatory Attitude Ground Support System) was selected as the software project to be examined. The development of the software followed the standard Flight Dynamics Software Development methods. GROAGSS was developed between August 1985 and April 1989. The project is approximately 250,000 lines of code of which approximately 43,000 lines are reused from previous projects. GROAGSS had a total of 1715 Change Report Forms (CRFs) submitted during the entire development and testing. These changes contained 936 errors. Of these 936 errors, 374 were found during the acceptance testing. These acceptance test errors were first categorized into methods of avoidance including: more clearly written requirements; detail review; code reading; structural unit testing; and functional system integration testing. The errors were later broken down in terms of effort to detect and correct, class of error, and probability that the prescribed detection method would be successful. These determinations were based on Software Engineering Laboratory (SEL) documents and interviews with the project programmers. A summary of the results of the categorizations is presented. The number of programming errors at the beginning of acceptance testing can be significantly reduced. The results of the existing development methodology are examined for ways of improvements. A basis is provided for the definition is a new development/testing paradigm. Monitoring of the new scheme will objectively determine its effectiveness on avoiding and detecting errors.

Kinsler, Les↗
DOE OSTI2019

Structural basis for human sterol isomerase in cholesterol biosynthesis and multidrug recognition

3-β-hydroxysteroid-Δ 8 , Δ 7 -isomerase, known as Emopamil-Binding Protein (EBP), is an endoplasmic reticulum membrane protein involved in cholesterol biosynthesis, autophagy, oligodendrocyte formation. The mutation on EBP can cause Conradi-Hunermann syndrome, an inborn error. Interestingly, EBP binds an abundance of structurally diverse pharmacologically active compounds, causing drug resistance. Here, we report two crystal structures of human EBP, one in complex with the anti-breast cancer drug tamoxifen and the other in complex with the cholesterol biosynthesis inhibitor U18666A. EBP adopts an unreported fold involving five transmembrane-helices (TMs) that creates a membrane cavity presenting a pharmacological binding site that accommodates multiple different ligands. The compounds exploit their positively-charged amine group to mimic the carbocationic sterol intermediate. Mutagenesis studies on specific residues abolish the isomerase activity and decrease the multidrug binding capacity. Finally, this work reveals the catalytic mechanism of EBP-mediated isomerization in cholesterol biosynthesis and how this protein may act as a multi-drug binder.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

Synoptic Mapping of Chemical Composition, Thermal Structure, and Air Motion from UARS Observations

An operational mapping algorithm was developed to process measurements of individual species observed by different satellite instruments on board UARS. Based on Fast Fourier Synoptic Mapping (FFSM), the algorithm accounts for the precessing orbit of UARS, the error of individual instruments, and gaps associated with instrument duty cycle and the satellite yaw maneuver. It provides synoptic structure and evolution on periods as short as 1 day, derived collectively from all observations of an individual species. The algorithm was applied to synoptically map temperature, thickness, and several chemical constituents observed by the instruments: MLS, CLAES, ISAMS, and HALOE. Each field variable observed by these instruments was mapped twice-daily in continuous global time series several months long. Mapped behavior produced via FFSM was compared against standard archived products generated via Kalman filtering. The standard map products reveal similar behavior, but are limited to features of larger scale. Tracer structure that develops through flow deformation and attending transport is therefore represented in those products more coarsely, eventually being sheared down to scales that are no longer represented properly. The synoptic time series also reveal a diurnal cycle for several of the constituents, one that emerges clearly in their space-time spectra. The zonal and meridional structure of diurnal variability was mapped by filtering the space-time spectrum, an intermediate product of FFSM, to those scales resolved by the UARS sampling. Geographical variations of the diurnal cycle have also been evaluated in its seasonal-mean structure by compositing distributions at individual local times. Both were compared to diurnal variations in chemical models and in dynamical models that account for transport by the diurnal tide. Diurnal variations were found to introduce spurious behavior into the archived products generated via Kalman filtering, behavior that is misrepresented in those synoptic time series. Aliasing by under-sampled diurnal variations introduces a bias into the time-mean structure of archived products. That systematic error is manifested as anomalous wave structure in the time-mean fields. By contrast, synoptic time series generated via FFSM faithfully represent such behavior as varying diurnally, so it does not corrupt time-mean structure. Tracer structure mapped via the above algorithm was being applied to determine the Brewer-Dobson circulation of the stratosphere through Lagrangian considerations. Preliminary results are encouraging: They reveal diabatic ascent in the tropics, balanced by diabatic descent over the winter hemisphere. This Lagrangian description of transport derived from UARS tracer measurements would be potentially valuable for diagnosing interannual changes of transport, specifically, in relation to interannual changes of total ozone. Regrettably, support was reduced to 50% of the approved funding level, leaving this component incomplete.

Salby, Murry L.↗
NASA NTRS1980

Achievable flatness in a large microwave power transmitting antenna

A dual reference SPS system with pseudoisotropic graphite composite as a representative dimensionally stable composite was studied. The loads, accelerations, thermal environments, temperatures and distortions were calculated for a variety of operational SPS conditions along with statistical considerations of material properties, manufacturing tolerances, measurement accuracy and the resulting loss of sight (LOS) and local slope distributions. A LOS error and a subarray rms slope error of two arc minutes can be achieved with a passive system. Results show that existing materials measurement, manufacturing, assembly and alignment techniques can be used to build the microwave power transmission system antenna structure. Manufacturing tolerance can be critical to rms slope error. The slope error budget can be met with a passive system. Structural joints without free play are essential in the assembly of the large truss structure. Variations in material properties, particularly for coefficient of thermal expansion from part to part, is more significant than actual value.

Ried, R. C.↗
DOE OSTI2021

Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement

Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid contacts that are often described by interresidue pairwise atomic distances. Here we explore the use of modern, open-source molecular dynamics (MD) engines, which have been continually developed over the last three decades with all-atom Hamiltonians to model biomolecular structure and dynamics, to generate accurate protein structures starting from a set of inferred pairwise distances. Additionally, the ability of MD empirical physical potentials to correct inaccuracies in the predicted geometries is tested. We rigorously characterize the effect of modeling parameters on results, the effect of different amounts of error in the predicted distances on the final structures, and test the ability of post-processing analysis to sort the best models out of a set of statistical replicas. We find that with exact distances and with noisy distances, the method can produce excellent structural models, and that the molecular dynamics force field seems to help correct errors in distance predictions, resisting the effects of applied noise.

Davidson, Russ↗
NASA NTRS1986

A specification-based approach to concurrent structure verification in multiprocessor systems

A recently initiated research project concerned with the concurrent detection of software errors and errors due to physical failures in the hardware of multiprocessor systems is described in this paper. An approach to error detection is described, which is specification based and relies on the structural verification of program control flow and data structure integrity. The techniques discussed utilize the hardware redundancy inherent in parallel processing systems to provide verification of both program structure and data concurrently with program execution.

Fuchs, W. Kent↗
DOE OSTI2022

Anomalous structural recovery in the near glass transition range in a polymer glass: Data revisited in light of temperature variability in vacuum oven‐based experiments*

Abstract There is considerable interest in data reported by Cangialosi et al. [Cangialosi, D., Boucher, V. M., Alegría, A., & Colmenero, J. (2013). Physical Review Letters , 111 (9), 095701] that purportedly showed unusual irregular responses in the isothermal structural recovery behavior of glasses because the observation challenges the general view of the dynamics being smooth functions of time as observed in extensive dilatometric experiments by Kovacs [Kovacs, A. J. (1964). In Fortschritte der Hochpolymeren‐Forschung , 3 , 394–507. Springer, Berlin, Heidelberg.] in the 1960s. The reported data show an apparent two mechanism structural (enthalpy) recovery at aging temperatures ranging from 6 to 17 K below which is also controversial as it could not be reproduced in work from Koh and Simon [Koh, Y. P., & Simon, S. L. (2013). Macromolecules , 46(14), 5815–5821.] where a second plateau observed in the enthalpy loss curve was not reproduced in nearly 1‐year‐long experiments at 15 K below . Therefore, it is important to determine what might be possible reasons for the apparent non‐smooth relaxations. Here, we examine the possibility that the poor temperature control of a typical vacuum oven could explain the anomalous results. We used the Tool–Narayanaswamy–Moynihan (TNM) model of structural recovery to calculate the effect of typical vacuum oven temperature variation on the structural recovery of polystyrene and find that we can reproduce the reported experimental results. The issue of temperature control using a vacuum oven is discussed, and data from thermocouple measurements of temperature at various locations inside a vacuum oven are shown.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sooting tendencies of co-optima test gasolines and their surrogates

Here, this study characterized the sooting tendencies of a set of gasolines and their surrogates using both experimental and computational methods. Sooting tendency was defined in terms of the soot yield when 1000 ppm of the test fuel is doped into the fuel of a methane/air flame, and it provides a measure of the intrinsic chemical tendency of the fuels to form soot in a generic combustion environment. The test fuels were real gasolines containing enhanced concentrations of alkanes, aromatics, cycloalkanes, olefins, and ethanol. These compositional differences caused the experimentally measured sooting tendencies of the fuels to vary by 240%. The surrogates were 3 mixtures defined by Szybist et al. (2017) and 3 alternative formulations modified for greater experimental convenience. The sooting tendencies measured for the surrogate mixtures agreed with the real fuels to within 15%, and varied with composition in the same order. The sooting tendencies of the surrogates could be predicted to within experimental error with an empirical quantitative structure-property relationship and a linear mixing model. The experimental flames were computationally simulated with a 743-species mechanism, and sooting tendencies derived from the results agreed with the measured values to within 11%. Altogether, these results show that the sooting behavior of gasoline can vary considerably within the range of acceptable compositions, and that these variations can be accurately predicted with empirical models and computational simulations.

09 BIOMASS FUELS↗
DOE OSTI2018

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the computed point charges. One focus of this research was to improve the gas adsorption predictions in metal-organic frameworks (MOFs), for which many different structures are available. In this work, we review the evolution of the method from the original Qeq scheme, understanding the role of the different modifications on the final output. We evaluated the result of combining different protocols and set of parameters, by comparing the Qeq charges with high quality DFT-derived DDEC charges for 2338 MOF structures. We focused on the systematic errors that are attributable to specific atom types to quantify the final precision that one can expect from Qeq methods in the context of gas adsorption where the electrostatic potential plays a significant role, namely, CO 2 and H 2 S adsorption. In conclusion, both the type of algorithm and the input parameters have a large impact on the resulting charges, and we draw some guidelines to help the user to choose the proper combination of the two for obtaining a meaningful set of charges. We show that, considering this set of MOFs, the accuracy of the original Qeq scheme is often still comparable with the most recent variants, even if it clearly fails in the presence of certain atom types, such as alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Characterizing Performance of Freshwater Wetland Methane Models Across Time Scales at FLUXNET-CH 4 Sites Using Wavelet Analyses

Process-based land surface models are important tools for estimating global wetland methane (CH 4 ) emissions and projecting their behavior across space and time. So far there are no performance assessments of model responses to drivers at multiple time scales. In this study, we apply wavelet analysis to identify the dominant time scales contributing to model uncertainty in the frequency domain. We evaluate seven wetland models at 23 eddy covariance tower sites. Our study first characterizes site-level patterns of freshwater wetland CH 4 fluxes (FCH 4 ) at different time scales. A Monte Carlo approach was developed to incorporate flux observation error to avoid misidentification of the time scales that dominate model error. Our results suggest that (a) significant model-observation disagreements are mainly at multi-day time scales (<15 days); (b) most of the models can capture the CH 4 variability at monthly and seasonal time scales (>32 days) for the boreal and Arctic tundra wetland sites but have significant bias in variability at seasonal time scales for temperate and tropical/subtropical sites; (c) model errors exhibit increasing power spectrum as time scale increases, indicating that biases at time scales <5 days could contribute to persistent systematic biases on longer time scales; and (d) differences in error pattern are related to model structure (e.g., proxy of CH 4 production). Our evaluation suggests the need to accurately replicate FCH 4 variability, especially at short time scales, in future wetland CH 4 model developments.

58 GEOSCIENCES↗
DOE OSTI2022

On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra

The simplest response theory methods for computing vertical excitation spectra in condensed-phase are configuration interaction with single excitations (CIS) and linear-response time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. In applications to X-ray absorption spectroscopy (XAS), methods like CIS and TDDFT that codify only single excitations into the wave function are prone to catastrophic errors in main-edge and post-edge features whose shapes act as a crucial fingerprint in structural analyses of liquids. Here, we show that these errors manifest primarily due to a lack of orbital relaxation in conventional linear-response theories and that core-ionized (n - 1-electron) references, like those of electron-affinity TDDFT, can eliminate the errors in the spectral profile, even in the highest-energy parts of the post-edge. Crucially, we find that single excitations atop core-ionized references are sufficient to elucidate liquid-phase XAS spectra with semi-quantitative accuracy, opening the door for methods like electron-affinity CIS/TDDFT to be used as efficient alternatives to higher-order wave function approaches.

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

Shockwave dissipation by interface-dominated porous structures

The advent of additive manufacturing (AM) has enabled topological control of structures at the micrometer scale, transforming the properties of polymers for a variety of applications. Examples include tailored mechanical responses, acoustic properties, and thermal properties. Porous polymer materials are a class of materials used for shock and blast mitigation, yet they frequently possess a lack of structural order and are largely developed and evaluated via trial-and-error. Here, we demonstrate control of shockwave dissipation through interface-dominated structures prepared by AM using 2-photon polymerization. A fractal structure with voids, or free surfaces, arranged less than 100 μm apart, allows for rarefaction interactions on the timescale of the shockwave loading. Simulations and dynamic x-ray phase contrast imaging experiments show that fractal structures with interfaces assembled within a “critical” volume reduce shockwave stress and wave velocity by over an order of magnitude within the first unit cell.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bond length alternation of π -conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller–Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Chemistry↗
DOE OSTI2020

Characterizing Sub-Cohorts via Data Normalization and Representation Learning

The process of identifying a cohort of interest is a very challenging task. It requires manually inspecting many patient records of complex structure that might include medical coding errors and missing data. This paper presents a computational pipeline for refining the process of cohort selection based on medical concepts recorded in the electronic health records (EHRs). The pipeline extracts EHR data for a given cohort and normalizes this data using standard vocabularies. Then a stacked denoising autoencoder is used to embed the normalized patient vectors in a low dimensional space, where the patients are subsequently clustered into sub-cohorts. The goal is to represent the cohort in a standard format and abstract variants of sub-populations. As a use-case, we applied the pipeline to 1.8 million Veterans diagnosed with major depressive disorder (MDD), and identified four meaningful sub-cohorts using the features learned by the autoencoder. Then, each sub-cohort was explored using a set of keywords for interpretation.

Rush III, Everett↗
DOE OSTI2016

TU-H-CAMPUS-JeP3-02: Automated Dose Accumulation and Dose Accuracy Assessment for Online Or Offline Adaptive Replanning

Purpose: With introduction of high-quality treatment imaging during radiation therapy (RT) delivery, e.g., MR-Linac, adaptive replanning of either online or offline becomes appealing. Dose accumulation of delivered fractions, a prerequisite for the adaptive replanning, can be cumbersome and inaccurate. The purpose of this work is to develop an automated process to accumulate daily doses and to assess the dose accumulation accuracy voxel-by-voxel for adaptive replanning. Methods: The process includes the following main steps: 1) reconstructing daily dose for each delivered fraction with a treatment planning system (Monaco, Elekta) based on the daily images using machine delivery log file and considering patient repositioning if applicable, 2) overlaying the daily dose to the planning image based on deformable image registering (DIR) (ADMIRE, Elekta), 3) assessing voxel dose deformation accuracy based on deformation field using predetermined criteria, and 4) outputting accumulated dose and dose-accuracy volume histograms and parameters. Daily CTs acquired using a CT-on-rails during routine CT-guided RT for sample patients with head and neck and prostate cancers were used to test the process. Results: Daily and accumulated doses (dose-volume histograms, etc) along with their accuracies (dose-accuracy volume histogram) can be robustly generated using the proposed process. The test data for a head and neck cancer case shows that the gross tumor volume decreased by 20% towards the end of treatment course, and the parotid gland mean dose increased by 10%. Such information would trigger adaptive replanning for the subsequent fractions. The voxel-based accuracy in the accumulated dose showed that errors in accumulated dose near rigid structures were small. Conclusion: A procedure as well as necessary tools to automatically accumulate daily dose and assess dose accumulation accuracy is developed and is useful for adaptive replanning. Partially supported by Elekta, Inc.

60 APPLIED LIFE SCIENCES↗