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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Filters from taxis air conditioning system: A tool to characterize driver's occupational exposure to bioburden?

Highlights: • Filters from air conditioning system are a suitable method to characterize bioburden in vehicles. • Fungi and bacteria occur widely in taxis and personal vehicles. • The genera Aspergillus, Cladosporium and Penicillium were often detected. • Filters should be more frequently replaced to avoid bioburden proliferation and reaerosolization. • Culture based and molecular methods used in parallel enabled an improved risk characterization. Bioburden proliferation in filters from air conditioning systems of taxis represents a possible source of occupational exposure. The aim of this study was to determine the occurrence of fungi and bacteria in filters from the air conditioning system of taxis used for patient transportation and to assess the exposure of drivers to bioburden. Filters from the air conditioning systems of 19 taxis and 28 personal vehicles (used as controls) operating in three Portuguese cities including the capital Lisbon, were collected during the winter season. The occurrence and significance of bioburden detected in the different vehicles are reported and discussed in terms of colony-forming units (CFU) per 1 m{sup 2} of filter area and by the identification of the most frequently detected fungal isolates based on morphology. Azole-resistant mycobiota, fungal biomass, and molecular detection of Aspergillus species/strains were also determined. Bacterial growth was more prevalent in taxis (63.2%) than in personal vehicles (26.3%), whereas fungal growth was more prevalent in personal vehicles (53.6%) than in taxis (21.1–31.6%). Seven different azole-resistant species were identified in this study in 42.1% taxi filters. Levels of fungal biomass were above the detection limit in 63% taxi filters and in 75% personal vehicle filters. No toxigenic species were detected by molecular analysis in the assessed filters. The results obtained show that bioburden proliferation occurs widely in filters from the air conditioning systems of taxis, including the proliferation of azole-resistant fungal species, suggesting that filters should be replaced more frequently. The use of culture based-methods and molecular tools combined enabled an improved risk characterization in this setting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

We report that the ability to accurately and efficiently compute quantum-mechanical partial atomistic charges has many practical applications, such as calculations of IR spectra, analysis of chemical bonding, and classical force field parametrization. Machine learning (ML) techniques provide a possible avenue for the efficient prediction of atomic partial charges. Modern ML advances in the prediction of molecular energies [i.e., the hierarchical interacting particle neural network (HIP-NN)] has provided the necessary model framework and architecture to predict transferable, extensible, and conformationally dynamic atomic partial charges based on reference density functional theory (DFT) simulations. Utilizing HIP-NN, we show that ML charge prediction can be highly accurate over a wide range of molecules (both small and large) across a variety of charge partitioning schemes such as the Hirshfeld, CM5, MSK, and NBO methods. To demonstrate transferability and size extensibility, we compare ML results with reference DFT calculations on the COMP6 benchmark, achieving errors of 0.004e – (elementary charge). This is remarkable since this benchmark contains two proteins that are multiple times larger than the largest molecules in the training set. An application of our atomic charge predictions on nonequilibrium geometries is the generation of IR spectra for organic molecules from dynamical trajectories on a variety of organic molecules, which show good agreement with calculated IR spectra with reference method. Critically, HIP-NN charge predictions are many orders of magnitude faster than direct DFT calculations. Lastly, these combined results provide further evidence that ML (specifically HIP-NN) provides a pathway to greatly increase the range of feasible simulations while retaining quantum-level accuracy.

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

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters

A pragmatic method based on the molecular tailoring approach (MTA) for estimating the complete basis set (CBS) limit at Møller-Plesset second order perturbation (MP2) theory accurately for large molecular clusters with limited computational resources is developed. It is applied to water clusters, (H{sub 2}O){sub n} (n = 7, 8, 10, 16, 17, and 25) optimized employing aug-cc-pVDZ (aVDZ) basis-set. Binding energies (BEs) of these clusters are estimated at the MP2/aug-cc-pVNZ (aVNZ) [N = T, Q, and 5 (whenever possible)] levels of theory employing grafted MTA (GMTA) methodology and are found to lie within 0.2 kcal/mol of the corresponding full calculation MP2 BE, wherever available. The results are extrapolated to CBS limit using a three point formula. The GMTA-MP2 calculations are feasible on off-the-shelf hardware and show around 50%–65% saving of computational time. The methodology has a potential for application to molecular clusters containing ∼100 atoms.

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

WE-AB-204-08: Uncertainties in Kinetic Modeling of Shortened Dynamic 18F-FMISO PET Due to Image Noise

Purpose: To assess uncertainties in voxel-wise kinetic modeling (KM) of dynamic 18F-FMISO PET (dPET) due to image noise for different lengths of dPET acquisitions. Methods: 12 tumor time activity curves (TACs) deduced from 6 head and neck cancer patient dPET datasets (45min dPET + 10min frames at ∼95min and ∼160min respectively) were modeled using an irreversible two-tissue compartment model to estimate kinetic rate constants (KRCs) k3, vB, K1, and K1/k2 (reference standard). For each modeled TAC, 1000 noisy TACs were simulated by adding Gaussian noise with standard deviation equivalent to that observed on a voxel level in GE DSTE PET-CT. KM was conducted for each set of noisy TACs using (i) full dataset (170min), and repeated using (ii) 105min and (iii) 45min shortened subsets, with an input function that was image-derived from the dPET dataset of matching length. Absolute value of percent difference between KRCs from noisy TACs as estimated from either of 3 datasets and reference standard KRCs was used to represent bias. Results: For all KRCs, bias was higher for shortened datasets. For k3, bias was lower when actual k3 was higher: from 7%±5% (170min), 9%±7% (105min), and 14%±11% (45min) (actual k3=0.0098), to 32%±25% (170min), 45%±34% (95min), and 79%±48% (45min) (actual k3=0.0008). Similar relationship was observed for vB, with bias being between ∼7% (actual vB=0.28) and ∼26–34% (actual vB=0.08). For K1 [K1/k2], bias was ∼6–10% [∼2–3%] (dependence on actual value of K1 [K1/k2] was not observed). Conclusion: Uncertainties in voxel-wise KM of shortened 18F-FMISO dPET due to image noisy only are larger for shorter acquisitions and, for k3 [vB], the bias was found to be inversely correlated with the actual values of k3 [vB]. Using 45min subset, k3, vB, K1, and K1/k2 could be estimated to within ∼15–80%, ∼10–35%, ∼10%, and ∼3%, respectively.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Dislocation model of nucleation and development of slip bands and their effect on service life of structural materials subject to cyclic loading

Most of the destructions of machine parts are of fatigue character. Under cyclic loading, the surface layer, in which hardening–softening processes rapidly occur, is formed almost at once after its beginning. The interaction of plastic-deformation traces with each other and with other structural elements, such as grains, results in the formation of a characteristic microstructure of the machine-part surface subject to cyclic loadings. The character of accumulation of slip bands and their shape (narrow, wide, twisting, and broken) depends on the conditions under which (under what factors) the cyclic loading occurs. The fatigue-resistance index expressed in terms of the slope of left portion of the fatigue curve linearized in logarithmic coordinates also depends on the set of relevant factors. The dependence of the surface damageability on the fatigue resistance index makes it possible to implement the method of predicting the fatigue curve by the description of the factors acting on a detail or construction. The position of the inflection point on the curve in the highcycle fatigue region (the endurance limit and the number of loading cycles, the ordinate and abscissa of the inflection point on the fatigue curve, respectively) also depends on the set of relevant factors. In combination with the previously obtained value of the slope of the left portion of the curve in the high-cycle fatigue region, this makes it possible to construct an a priori fatigue curve, thus reducing the scope of required fatigue tests and, hence, high expenses because of their long duration and high cost. The scope of tests upon using the developed method of prediction may be reduced to a minimum of one or two samples at the predicted level of the endurance limit.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Modeling of photodegradation in solar cell modules of substrate and superstrate design made with ethylene-vinyl acetate as pottant material

The rates of hydrogen abstraction by peroxy radicals were proven to be too slow for significant oxidation of the alkane substrate to be important. The numerical procedure, independent of our particular data base was verified by reproducing concentration time profiles for a model reaction set describing the cesium flare system in the upper atmosphere. Simulation was identical to that given in the literature. Experimental verification of the data base is to be attempted by weatherometry studies in the coming year. Work on the new diagnostic techniques was completed. The adapted automated viscometer was demonstrated to be an efficient and reliable tool for routine measurements of viscosity (molecular weight) changes in solid samples after batch solutions have been made up. The laser photolysis GC method for monitoring extremely low levels of oxidation in polymers proved to be impractical because the yields of carbon monoxide were too low for quantification. Much progress was made with the computer model. The reaction matrix was completely revised, resulting in a new scheme of 31 reactions and time, lifetimes in excess of ten years. The results to date lead us to some tentative observations.

Somersall, A. C.↗
NASA NTRS1992

Ground and flight calibration assessment of HiRAP accelerometer data from missions STS-35 and STS-40

A method of removing non-aerodynamic signals and calibrating the High Resolution Accelerometer Package (HiRAP) flight data was developed and is discussed for Shuttle Orbiter missions STS-35 and STS-40. These two mission data sets were analyzed using ground (dynamic) calibration data and flight calibrations using a flight calibration technique that was developed and refined over the HiRAP operational lifetime. This technique evolved early in the flight program, since it was recognized that ground calibration factors are insufficient to determine absolute low acceleration levels. The application of flight calibration factors to the data sets from these missions produced calibrated acceleration levels within an accuracy of less than plus or minus 1.5 micro-g of zero during a time in the flight when the acceleration level was known to be less than 1 micro-g. This analysis further confirms the theory that flight calibrations are required in order to obtain the absolute measurement of low-frequency, low-acceleration flight signals.

Blanchard, Robert C.↗
NASA NTRS1998

Evaluation of the Use of Dark and Bright Targets for the In-Flight Calibration of AVIRIS

During a field campaign at Lake Tahoe on June 22, 1995, calibrations of AVIRIS were attempted using both the reflectance-based and radiance-based methods. This experiment shows that the use of dark water targets to calibrate radiometric sensors can result in meaningful sensor characterization. In particular, the reflectance-based method shows promise towards meeting the desired 2-3% uncertainty levels for ocean color sensors since experimental agreement of better than 1.5% is found for the Lake Tahoe AVIRIS experiment. Similarly promising results were found from reflectance-based calibrations at Lunar Lake with large portions of the spectrum having less than a 5% difference between the reflectance-based predictions and the measured AVIRIS radiances. These results are still in the preliminary stage and it is likely that further study of this data set will lead to even better agreement. The results of the radiance-based calibration at Lake Tahoe are quite good at the shorter wavelengths where atmospheric scattering leads to larger signals and smaller effects of specularly reflected solar energy. The results also showed the sensitivity to radiometer pointing when using water targets for vicarious calibration.

K. Thome↗
NASA NTRS2003

Wind Tunnel Database Development using Modern Experiment Design and Multivariate Orthogonal Functions

A wind tunnel experiment for characterizing the aerodynamic and propulsion forces and moments acting on a research model airplane is described. The model airplane called the Free-flying Airplane for Sub-scale Experimental Research (FASER), is a modified off-the-shelf radio-controlled model airplane, with 7 ft wingspan, a tractor propeller driven by an electric motor, and aerobatic capability. FASER was tested in the NASA Langley 12-foot Low-Speed Wind Tunnel, using a combination of traditional sweeps and modern experiment design. Power level was included as an independent variable in the wind tunnel test, to allow characterization of power effects on aerodynamic forces and moments. A modeling technique that employs multivariate orthogonal functions was used to develop accurate analytic models for the aerodynamic and propulsion force and moment coefficient dependencies from the wind tunnel data. Efficient methods for generating orthogonal modeling functions, expanding the orthogonal modeling functions in terms of ordinary polynomial functions, and analytical orthogonal blocking were developed and discussed. The resulting models comprise a set of smooth, differentiable functions for the non-dimensional aerodynamic force and moment coefficients in terms of ordinary polynomials in the independent variables, suitable for nonlinear aircraft simulation.

Morelli, Eugene A.↗
NASA NTRSDate not supplied

Consistent Pixel Resolution Characterization of Deep Convective Clouds for Calibration

The NASA CERES project provides global TOA shortwave and longwave fluxes for climate monitoring and validation that spans over 20 years. CERES utilizes broadband fluxes derived from geostationary (GEO) imagers to estimate broadband fluxes between the CERES observations. In order for these fluxes to be viable, the GEO imager calibration must be stable over time. One such calibration method used by CERES is to evaluate ensemble sets of deep convective clouds (DCC) as invariant targets (IT) over time. DCC targets can also provide radiometric scaling between sensors. An international collaboration through GSICS is also evaluating the DCC-IT calibration methodology to provide consistent calibration coefficients across geostationary sensors. Tropical DCC are the coldest, brightest, and most Lambertian TOA Earth targets identified using a window channel brightness temperature threshold. The DCC-IT technique involves a large ensemble of TOA pixel-level reflectances, which are binned into probability density functions (PDF). The PDF structure dependency on sensor pixel resolution, which can vary greatly among sensors, is not well known. This study will identify the impact of pixel resolution on the DCC PDFs by aggregating VIIRS and Landsat OLI/TIRS pixel resolutions into various coarser pixel resolutions and comparing the shape and statistics of the resulting PDFs. This study should assist in mitigating the pixel resolution dependency in the DCC-IT approach for providing scaling factors between sensors.

Conor Haney↗
DOE OSTI2026

Multi-Split Variable Refrigerant Flow (VRF) System Building Energy Simulations Using Performance Maps

Multi-split variable refrigerant flow (VRF) systems are highly energy-efficient HVAC (heating, ventilation and air conditioning) technologies that connect a single outdoor unit to multiple independent indoor terminal units using a common refrigerant circuit and a variable-speed compressor. Building energy simulations that incorporate VRF systems help model their unique operational characteristics and predict energy consumption in specific building designs. Traditionally, EnergyPlus models these systems by employing multiple sets of performance curves to characterize both individual terminal units and the outdoor unit. However, producing these curves is labor intensive and error prone, and they often do not capture all the key input and output variables. This paper introduces a novel approach that uses multi-dimensional performance maps to model VRF systems in building environments for space cooling. In this approach, performance maps are developed at the component level—separately for the outdoor unit and for each indoor terminal. The new modeling method is validated within EnergyPlus via a Python plug-in that contains a simple solver loop to coordinate the component-level, indoor, and outdoor unit maps. Furthermore, because performance maps can span more variables than traditional performance curves, they offer the opportunity to implement advanced controls, such as enhanced dehumidification and compressor modulation. A VRF air conditioner’s hardware system was modeled using the DOE/ORNL Heat Pump Design Model, which was automated to produce extensive performance maps for both the indoor and outdoor units.

Shen, Bo [ORNL] (ORCID:0000000336600393)↗
DOE OSTI2019

Materials informatics: From the atomic-level to the continuum

We report that in recent years materials informatics, which is the application of data science to problems in materials science and engineering, has emerged as a powerful tool for materials discovery and design. This relatively new field is already having a significant impact on the interpretation of data for a variety of materials systems, including those used in thermoelectrics, ferroelectrics, battery anodes and cathodes, hydrogen storage materials, polymer dielectrics, etc. Its practitioners employ the methods of multivariate statistics and machine learning in conjunction with standard computational tools (e.g., density-functional theory) to, for example, visualize and dimensionally reduce large data sets, identify patterns in hyperspectral data, parse microstructural images of polycrystals, characterize vortex structures in ferroelectrics, design batteries and, in general, establish correlations to extract important physics and infer structure-property-processing relationships. In this Overview, we critically examine the role of informatics in several important materials subfields, highlighting significant contributions to date and identifying known shortcomings. We specifically focus attention on the difference between the correlative approach of classical data science and the causative approach of physical sciences. From this perspective, we also outline some potential opportunities and challenges for informatics in the materials realm in this era of big data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian so that it continues to scale as the second power of the number of basis functions rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction that compensates for the incompleteness of the basis stemming from the electron–electron cusps based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems and Hartree Fock on a ten-atom hydrogen chain to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results for the two electron cases at the level of several micro-Hartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Analytical modeling of structure-soil systems for lunar bases

The study of the behavior of granular materials in a reduced gravity environment and under low effective stresses became a subject of great interest in the mid 1960's when NASA's Surveyor missions to the Moon began the first extraterrestrial investigation and it was found that Lunar soils exhibited properties quite unlike those on Earth. This subject gained interest during the years of the Apollo missions and more recently due to NASA's plans for future exploration and colonization of Moon and Mars. It has since been clear that a good understanding of the mechanical properties of granular materials under reduced gravity and at low effective stress levels is of paramount importance for the design and construction of surface and buried structures on these bodies. In order to achieve such an understanding it is desirable to develop a set of constitutive equations that describes the response of such materials as they are subjected to tractions and displacements. This presentation examines issues associated with conducting experiments on highly nonlinear granular materials under high and low effective stresses. The friction and dilatancy properties which affect the behavior of granular soils with low cohesion values are assessed. In order to simulate the highly nonlinear strength and stress-strain behavior of soils at low as well as high effective stresses, a versatile isotropic, pressure sensitive, third stress invariant dependent, cone-cap elasto-plastic constitutive model was proposed. The integration of the constitutive relations is performed via a fully implicit Backward Euler technique known as the Closest Point Projection Method. The model was implemented into a finite element code in order to study nonlinear boundary value problems associated with homogeneous as well as nonhomogeneous deformations at low as well as high effective stresses. The effect of gravity (self-weight) on the stress-strain-strength response of these materials is evaluated. The calibration of the model is performed via three techniques: (1) physical identification, (2) optimized calibration at the constitutive level, and (3) optimized calibration at the finite element level (Inverse Identification). Activities are summarized in graphic and outline form.

Macari-Pasqualino, Jose Emir↗
DOE OSTI2025

The CosmoVerse White Paper: Addressing observational tensions in cosmology with systematics and fundamental physics.

The standard model of cosmology has provided a good phenomenological description of a wide range of observations both at astrophysical and cosmological scales for several decades. This concordance model is constructed by a universal cosmological constant and supported by a matter sector described by the standard model of particle physics and a cold dark matter contribution, as well as very early-time inflationary physics, and underpinned by gravitation through general relativity. There have always been open questions about the soundness of the foundations of the standard model. However, recent years have shown that there may also be questions from the observational sector with the emergence of differences between certain cosmological probes. In this White Paper, we identify the key objectives that need to be addressed over the coming decade together with the core science projects that aim to meet these challenges. These discordances primarily rest on the divergence in the measurement of core cosmological parameters with varying levels of statistical confidence. These possible statistical tensions may be partially accounted for by systematics in various measurements or cosmological probes but there is also a growing indication of potential new physics beyond the standard model. After reviewing the principal probes used in the measurement of cosmological parameters, as well as potential systematics, we discuss the most promising array of potential new physics that may be observable in upcoming surveys. We also discuss the growing set of novel data analysis approaches that go beyond traditional methods to test physical models. These new methods will become increasingly important in the coming years as the volume of survey data continues to increase, and as the degeneracy between predictions of different physical models grows. There are several perspectives on the divergences between the values of cosmological parameters, such as the model-independent probes in the late Universe and model-dependent measurements in the early Universe, which we cover at length. The White Paper closes with a number of recommendations for the community to focus on for the upcoming decade of observational cosmology, statistical data analysis, and fundamental physics developments.

Dienes, Keith [Univ. of Arizona, Tucson, AZ (Unite↗
DOE OSTI2015

Fast ion generation and bulk plasma heating with three-ion ICRF scenarios

Launching electromagnetic waves in the ion cyclotron range of frequencies (ICRF) is an efficient method of plasma heating, actively employed in most of fusion machines. ICRF has a number of important supplementary applications, including the generation of high-energy ions. In this paper, we discuss a new set of three-ion ICRF scenarios and the prospect of their use as a dedicated tool for fast ion generation in tokamaks and stellarators. A distinct feature of these scenarios is a strong absorption efficiency possible at very low concentrations of resonant minority ions (∼ 1% or even below). Such concentration levels are typical for impurities contaminating fusion plasmas. An alternative ICRF scenario for maximizing the efficiency of bulk D-T ion heating is suggested for JET and ITER tokamaks, which is based on three-ion ICRF heating of intrinsic Beryllium impurities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Towards Resiliency Evaluation of Vector Programs

The systems resilience research community has developed methods to manually insert additional source-program level assertions to trap errors, and also devised tools to conduct fault injection studies for scalar program codes. In this work, we contribute the first vector oriented LLVM-level fault injector VULFI to help study the effects of faults in vector architectures that are of growing importance, especially for vectorizing loops. Using VULFI, we conduct a resiliency study of nine real-world vector benchmarks using Intel’s AVX and SSE extensions as the target vector instruction sets, and offer the first reported understanding of how faults affect vector instruction sets. We take this work further toward automating the insertion of resilience assertions during compilation. This is based on our observation that during intermediate (e.g., LLVM-level) code generation to handle full and partial vectorization, modern compilers exploit (and explicate in their code-documentation) critical invariants. These invariants are turned into error-checking code. We confirm the efficacy of these automatically inserted low-overhead error detectors for vectorized for-loops.

fault injection↗