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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Benchmarking the accuracy of coverage-dependent models: adsorption and desorption of benzene on Pt (111) and Pt 3 Sn (111) from first principles

Bimetallic catalysts have demonstrated properties favorable for upgrading biofuel through catalytic hydrodeoxygenation. However, the design and optimization of such bimetallic catalysts requires the ability to construct accurate, predictive models of these systems. To generate a model that predicts the kinetic behavior of benzene adsorbed on Pt (111) and a Pt 3 Sn (111) surface alloy (Pt 3 Sn (111)), the adsorption of benzene was studied for a wide range of benzene coverages on both surfaces using density functional theory (DFT) calculations. The adsorption energy of benzene was found to correlate linearly with benzene coverage on Pt (111) and Pt 3 Sn (111); both surfaces exhibited net repulsive lateral interactions. Through an analysis of the d-band properties of the metal surface, it was determined that the coverage dependence is a consequence of the electronic interactions between benzene and the surface. The linear coverage dependence of the adsorption energy allowed us to quantify the influence of the lateral interactions on the heat of adsorption and temperature programmed desorption (TPD) spectra using a mean-field model. A comparison of our simulated TPD to experiment showed that this mean-field model adequately reproduces the desorption behavior of benzene on Pt (111) and Pt 3 Sn (111). In particular, the TPD correctly exhibits a broadening desorption peak as the initial coverage of benzene increases on Pt (111) as well as and a low temperature desorption peak on Pt 3 Sn (111). Furthermore, due to the sensitivity of the TPD peak temperature to the desorption energy, precise alignment of experimental and theoretical TPD spectra demands an accurate calculation of the adsorption energy. Therefore, an analysis of the effect of the exchange-correlation functional on TPD modeling is presented. Through this work, we show the necessity of incorporating lateral interactions into theoretical models in order to correctly predict experimental behavior.

09 BIOMASS FUELS↗
DOE OSTI2022

IMPROVING THE ACCURACY OF COMPOSITE METHODS: A G4MP2 METHOD WITH G4-LIKE ACCURACY AND IMPLICATIONS FOR MACHINE LEARNING

G4MP2 theory has proven to be a reliable and accurate quantum chemical composite method for the calculation of molecular energies using an approximation based on second-order perturbation theory to lower computational costs compared to G4 theory. However, it has been found to have significantly increased errors when applied to larger organic molecules with 10 or more nonhydrogen atoms. We report here on an investigation of the cause of the failure of G4MP2 theory for such larger molecules. One source of error is found to be the "higher-level correction (HLC)", which is meant to correct for deficiencies in correlation contributions to the calculated energies. This is because the HLC assumes that the contribution is independent of the element and the type of bonding involved, both of which become more important with larger molecules. We address this problem by adding an atom-specific correction, dependent on atom type but not bond type, to the higher-level correction. We find that a G4MP2 method that incorporates this modification of the higher-level correction, referred to as G4MP2A, becomes as accurate as G4 theory (for computing enthalpies of formation) for a test set of molecules with less than 10 nonhydrogen atoms as well as a set with 10-14 such atoms, the set of molecules considered here, with a much lower computational cost. The G4MP2A method is also found to significantly improve ionization potentials and electron affinities. Finally, we implemented the G4MP2A energies in a machine learning method to predict molecular energies.

Dandu, Naveen↗
DOE OSTI2024

Accuracy Enhancement of Nuclear Power Plant Simulators Utilizing High Accuracy Simulation Predictions

More recently, reactor core simulators for core designs associated with commercial nuclear power plants that utilize what is believed to be higher fidelity models have been developed. Features such as neutronics models that utilize transport equation solvers with fine spatial meshes and many energy-groups, thermal-hydraulic models that utilize sub-channel solvers with fine spatial mesh and capable of treating a wide range of fluid conditions, and fuel-coolant chemistry interaction models capable of treating CRUD deposition are to be found in these higher fidelity core simulators. These reactor core simulators require access to higher performance computers, characterized by many processors, cores and large memory. So associated with utilization of these simulators is access to high performance computers and ability to accommodate in one’s workflow longer execution times. By contrast, currently used core simulators by the nuclear industry can execute on engineering workstations and have execution times of seconds to minutes. The desirability for having short execution times is not only desired for support of time critical tasks but supports the mental process of decision making by engineers. The goal of the work reported upon here has the objective of retaining the fidelity of higher fidelity models while retaining the ability to utilize engineering workstations. Beyond the core simulator goal, additional goals of this work include incorporating the just described core simulator capability into a Nuclear Steam Supply System (NSSS) simulator, and to incorporate the resulting capability into an environment supportive of design and operational decision making associated with nuclear power stations. The model selected for the core neutronics model is the NESTLE code, for the core thermal-hydraulic model is the CTF code utilizing coarse mesh, and for the NSSS model is the RELAP5-3D code. WSC’s proprietary 3KEYMASTERTM platform is being used to provide software coupling, user interface, visualization, and reporting. The NESTLE core neutronics simulator was first integrated with the CTF core thermal-hydraulic simulator using CTF developed communication commands which are also used for CTF to communicate with RELAP5-3D under WSC’s proprietary 3KEYMASTERTM platform. To assure NESTLE prediction consistency with higher fidelity core neutronic simulators, buffer codes have been created to automatically generate from output files written by the VERA core simulator the NESTLE nodal neutronic parameter’ library, geometry, and pin-power reconstruction input files, thereby avoiding a number of challenges associated with utilizing lattice physics codes and providing consistency with VERA predictions. To treat absorber rod effects a multi-set library is utilized, where a set refers to a specific absorber rod fully inserted pattern. A coarse spatial mesh CTF model was developed with features added that support using CTF as envisioned in the engineering quality simulator. A hybrid meshing approach was implemented to allow for automated construction of models with mixed levels of refinement. Specifically, a core model could resolve some assemblies at a nodal level (4 subchannels per assembly) and others at a pin-resolution (one subchannel per coolant subchannel in the assembly). The intention is that this will allow for better resolution of limiting conditions such as DNBR and PCT, which are based on local rod and subchannel conditions. Further development was done of features that enhance the capabilities for the envisioned engineering quality simulator that has been developed, but now for RELAP-3D. The RELAP5-3D code development includes ability to model more than 999 components and the addition of the cross-channels turbulence mixing model and the void drift model that are implemented in CTF, aiming to achieve closer prediction agreement of the two codes for transient simulations, specifically, more accurate matches of the overall mass, momentum, and energy exchanges of both the liquid and gas phases between the neighboring core assemblies. Graphics were also developed for the Instructor Station for this project under WSC’s proprietary 3KEYMASTERTM platform to facilitate design and operational decision making.

42 ENGINEERING↗
NASA NTRS2004

Increasing Accuracy in Computed Inviscid Boundary Conditions

A technique has been devised to increase the accuracy of computational simulations of flows of inviscid fluids by increasing the accuracy with which surface boundary conditions are represented. This technique is expected to be especially beneficial for computational aeroacoustics, wherein it enables proper accounting, not only for acoustic waves, but also for vorticity and entropy waves, at surfaces. Heretofore, inviscid nonlinear surface boundary conditions have been limited to third-order accuracy in time for stationary surfaces and to first-order accuracy in time for moving surfaces. For steady-state calculations, it may be possible to achieve higher accuracy in space, but high accuracy in time is needed for efficient simulation of multiscale unsteady flow phenomena. The present technique is the first surface treatment that provides the needed high accuracy through proper accounting of higher-order time derivatives. The present technique is founded on a method known in art as the Hermitian modified solution approximation (MESA) scheme. This is because high time accuracy at a surface depends upon, among other things, correction of the spatial cross-derivatives of flow variables, and many of these cross-derivatives are included explicitly on the computational grid in the MESA scheme. (Alternatively, a related method other than the MESA scheme could be used, as long as the method involves consistent application of the effects of the cross-derivatives.) While the mathematical derivation of the present technique is too lengthy and complex to fit within the space available for this article, the technique itself can be characterized in relatively simple terms: The technique involves correction of surface-normal spatial pressure derivatives at a boundary surface to satisfy the governing equations and the boundary conditions and thereby achieve arbitrarily high orders of time accuracy in special cases. The boundary conditions can now include a potentially infinite number of time derivatives of surface-normal velocity (consistent with no flow through the boundary) up to arbitrarily high order. The corrections for the first-order spatial derivatives of pressure are calculated by use of the first-order time derivative velocity. The corrected first-order spatial derivatives are used to calculate the second- order time derivatives of velocity, which, in turn, are used to calculate the corrections for the second-order pressure derivatives. The process as described is repeated, progressing through increasing orders of derivatives, until the desired accuracy is attained.

Dyson, Roger↗
NASA NTRS1994

Spacecraft attitude determination accuracy from mission experience

This paper summarizes a compilation of attitude determination accuracies attained by a number of satellites supported by the Goddard Space Flight Center Flight Dynamics Facility. The compilation is designed to assist future mission planners in choosing and placing attitude hardware and selecting the attitude determination algorithms needed to achieve given accuracy requirements. The major goal of the compilation is to indicate realistic accuracies achievable using a given sensor complement based on mission experience. It is expected that the use of actual spacecraft experience will make the study especially useful for mission design. A general description of factors influencing spacecraft attitude accuracy is presented. These factors include determination algorithms, inertial reference unit characteristics, and error sources that can affect measurement accuracy. Possible techniques for mitigating errors are also included. Brief mission descriptions are presented with the attitude accuracies attained, grouped by the sensor pairs used in attitude determination. The accuracies for inactive missions represent a compendium of missions report results, and those for active missions represent measurements of attitude residuals. Both three-axis and spin stabilized missions are included. Special emphasis is given to high-accuracy sensor pairs, such as two fixed-head star trackers (FHST's) and fine Sun sensor plus FHST. Brief descriptions of sensor design and mode of operation are included. Also included are brief mission descriptions and plots summarizing the attitude accuracy attained using various sensor complements.

Brasoveanu, D.↗
NASA NTRS2008

Accuracy Assessment and Correction of Vaisala RS92 Radiosonde Water Vapor Measurements

Relative humidity (RH) measurements from Vaisala RS92 radiosondes are widely used in both research and operational applications, although the measurement accuracy is not well characterized as a function of its known dependences on height, RH, and time of day (or solar altitude angle). This study characterizes RS92 mean bias error as a function of its dependences by comparing simultaneous measurements from RS92 radiosondes and from three reference instruments of known accuracy. The cryogenic frostpoint hygrometer (CFH) gives the RS92 accuracy above the 700 mb level; the ARM microwave radiometer gives the RS92 accuracy in the lower troposphere; and the ARM SurTHref system gives the RS92 accuracy at the surface using 6 RH probes with NIST-traceable calibrations. These RS92 assessments are combined using the principle of Consensus Referencing to yield a detailed estimate of RS92 accuracy from the surface to the lowermost stratosphere. An empirical bias correction is derived to remove the mean bias error, yielding corrected RS92 measurements whose mean accuracy is estimated to be +/-3% of the measured RH value for nighttime soundings and +/-4% for daytime soundings, plus an RH offset uncertainty of +/-0.5%RH that is significant for dry conditions. The accuracy of individual RS92 soundings is further characterized by the 1-sigma "production variability," estimated to be +/-1.5% of the measured RH value. The daytime bias correction should not be applied to cloudy daytime soundings, because clouds affect the solar radiation error in a complicated and uncharacterized way.

Whiteman, David N.↗
DOE OSTI2020

Characterization and Analysis of the Energy-Reporting Accuracy of Connected Devices

Emerging energy-efficient building systems increasingly exhibit greater functionality, often requiring multiple operating modes (e.g. white-tunability for lighting products and data traffic for devices with networked, integrated sensors). This increased functionality makes energy consumption estimates more complex. Given that these functions consume energy, the energy performance of such building systems is dependent on what operating modes they use and how much time they spend in each mode. Devices and systems that can report their own energy consumption mitigate this energy-performance uncertainty. This study explores the energy-reporting accuracy of market-available connected electrical outlets. The study considers two residential-market products (five units each, one outlet per unit) and three commercial-market products (two units each, 18 to 24 outlets per unit) with the ability to report power drawn and/or energy consumed by devices connected to their receptacles. The products were purchased through typical market channels. Pacific Northwest National Laboratory (PNNL) conducted testing in December 2018 at its Connected Lighting Test Bed (CLTB), using a custom-developed test setup and method adapted from industry standards. The setup collected energy-consumption data reported by the outlet devices under test (DUTs) at one-minute intervals and compared that data with measurements taken by a reference meter over a range of test conditions. The residential products reported power draw but not interval or cumulative energy consumption. The commercial products reported both power draw and cumulative energy consumption. Relative reporting error (RRE) was calculated for all measurements, and analysis of the results revealed variations across devices and test conditions. The total number of measurements (50 for each residential product, 60 for each commercial product) offers an appreciable comparison of performance at the make/model level. The average RRE of the residential products derived from reported power draw was -0.02% and -1.20%. The average RRE for two of the three the commercial products derived from reported power draw was worse than those of the residential products (-2.40%, -2.72%, -0.36%). The internal integration of power over time, used to calculate cumulative energy consumption, typically occurs at current and voltage sampling rates much higher than once per minute. This suggests that the average commercial-product RRE derived from reported energy consumption should be very consistent and better than performance based on reported power draw. However, the RRE derived from reported energy consumption varied significantly across the three makes of commercial-market products and was uniformly less accurate than performance based on reported power draw. Subsequent analysis identified a number of root causes for this decrease in performance, most of which were related to reporting resolution. The goals of this study are to generate awareness of building systems capable of reporting their own energy consumption, further interest in the value of energy data for a variety of uses, draw attention to how the accuracy of reported metrics can be characterized, and quantify the performance variation found in marketavailable products. The results of this study and subsequent related work may be relevant to stakeholders in industry-specification and standards-development organizations. The methods this study employs could inform test and measurement procedures and performance classifications for connected outlets, lighting products, and other building systems capable of reporting their own energy consumption. The study concludes with stakeholder recommendations, including the following: • Energy-reporting device and system manufacturers developing products that report energy consumption should characterize the accuracy of reported metrics using a reference meter calibrated by an independent laboratory that was accredited by an ILAC MRA signatory (and whose scope of accreditation explicitly covers energy measurement), and should include this information on product data sheets. • Standards and specification development organizations should develop application-specific performance classifications that end users can understand and relate to their energy-data use needs (e.g., 2% accuracy class for utility streetlight energy billing needs, or 10% accuracy class for ESCO performance verification needs). • Current or potential owners, operators, and specifiers of energy-reporting building systems should rigorously analyze the dependency of current and planned energy-data use cases on accuracy, noting in particular the dependence (or lack thereof) on relative vs. absolute accuracy, and on trueness vs. precision (i.e., repeatability), and should communicate use-case needs to industry standards and specification organizations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

11-th order of accuracy for numerical solution of 3-D Poisson equation with irregular interfaces on unfitted Cartesian meshes

For the first time the optimal local truncation error method (OLTEM) with 125-point stencils and unfitted Cartesian meshes has been developed in the general 3-D case for the Poisson equation for heterogeneous materials with smooth irregular interfaces. The 125-point stencils equations that are similar to those for quadratic finite elements are used for OLTEM. The interface conditions for OLTEM are imposed as constraints at a small number of interface points and do not require the introduction of additional unknowns, i.e., the sparse structure of global discrete equations of OLTEM is the same for homogeneous and heterogeneous materials. The stencils coefficients of OLTEM are calculated by the minimization of the local truncation error of the stencil equations. These derivations include the use of the Poisson equation for the relationship between the different spatial derivatives. Such a procedure provides the maximum possible accuracy of the discrete equations of OLTEM. In contrast to known numerical techniques with quadratic elements and third order of accuracy on conforming and unfitted meshes, OLTEM with the 125-point stencils provides 11-th order of accuracy, i.e., an extremely large increase in accuracy by 8 orders for similar stencils. The numerical results show that OLTEM yields much more accurate results than high-order finite elements with much wider stencils. The increased numerical accuracy of OLTEM leads to an extremely large increase in computational efficiency. Additionally, a new post-processing procedure with the 125-point stencil has been developed for the calculation of the spatial derivatives of the primary function. The post-processing procedure includes the minimization of the local truncation error and the use of the Poisson equation. It is demonstrated that the use of the partial differential equation (PDE) for the 125-point stencils improves the accuracy of the spatial derivatives by 6 orders compared to post-processing without the use of PDE as in existing numerical techniques. At an accuracy of 0.1% for the spatial derivatives, OLTEM reduces the number of degrees of freedom by 900 - 4∙10 6 times compared to quadratic finite elements. The developed post-processing procedure can be easily extended to unstructured meshes and can be independently used with existing post-processing techniques (e.g., with finite elements).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Characterization and Analysis of the Energy-Reporting Accuracy of Connected Devices

Emerging energy-efficient building systems increasingly exhibit greater functionality, often requiring multiple operating modes (e.g. white-tunability for lighting products and data traffic for devices with networked, integrated sensors). This increased functionality makes energy consumption estimates more complex. Given that these functions consume energy, the energy performance of such building systems is dependent on what operating modes they use and how much time they spend in each mode. Devices and systems that can report their own energy consumption mitigate this energy-performance uncertainty. This study explores the energy-reporting accuracy of market-available connected electrical outlets. The study considers two residential-market products (five units each, one outlet per unit) and three commercial-market products (two units each, 18 to 24 outlets per unit) with the ability to report power drawn and/or energy consumed by devices connected to their receptacles. The products were purchased through typical market channels. Pacific Northwest National Laboratory (PNNL) conducted testing in December 2018 at its Connected Lighting Test Bed (CLTB), using a custom-developed test setup and method adapted from industry standards. The setup collected energy-consumption data reported by the outlet devices under test (DUTs) at one-minute intervals and compared that data with measurements taken by a reference meter over a range of test conditions. The residential products reported power draw but not interval or cumulative energy consumption. The commercial products reported both power draw and cumulative energy consumption. Relative reporting error (RRE) was calculated for all measurements, and analysis of the results revealed variations across devices and test conditions. The total number of measurements (50 for each residential product, 60 for each commercial product) offers an appreciable comparison of performance at the make/model level. The average RRE of the residential products derived from reported power draw was -0.02% and -1.20%. The average RRE for two of the three the commercial products derived from reported power draw was worse than those of the residential products (-2.40%, -2.72%, -0.36%). The internal integration of power over time, used to calculate cumulative energy consumption, typically occurs at current and voltage sampling rates much higher than once per minute. This suggests that the average commercial-product RRE derived from reported energy consumption should be very consistent and better than performance based on reported power draw. However, the RRE derived from reported energy consumption varied significantly across the three makes of commercial-market products and was uniformly less accurate than performance based on reported power draw. Subsequent analysis identified a number of root causes for this decrease in performance, most of which were related to reporting resolution. The goals of this study are to generate awareness of building systems capable of reporting their own energy consumption, further interest in the value of energy data for a variety of uses, draw attention to how the accuracy of reported metrics can be characterized, and quantify the performance variation found in marketavailable products. The results of this study and subsequent related work may be relevant to stakeholders in industry-specification and standards-development organizations. The methods this study employs could inform test and measurement procedures and performance classifications for connected outlets, lighting products, and other building systems capable of reporting their own energy consumption. The study concludes with stakeholder recommendations, including the following: • Energy-reporting device and system manufacturers developing products that report energy consumption should characterize the accuracy of reported metrics using a reference meter calibrated by an independent laboratory that was accredited by an ILAC MRA signatory (and whose scope of accreditation explicitly covers energy measurement), and should include this information on product data sheets. • Standards and specification development organizations should develop application-specific performance classifications that end users can understand and relate to their energy-data use needs (e.g., 2% accuracy class for utility streetlight energy billing needs, or 10% accuracy class for ESCO performance verification needs). • Current or potential owners, operators, and specifiers of energy-reporting building systems should rigorously analyze the dependency of current and planned energy-data use cases on accuracy, noting in particular the dependence (or lack thereof) on relative vs. absolute accuracy, and on trueness vs. precision (i.e., repeatability), and should communicate use-case needs to industry standards and specification organizations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Camera settings and biome influence the accuracy of citizen science approaches to camera trap image classification

Scientists are increasingly using volunteer efforts of citizen scientists to classify images captured by motion-activated trail cameras. The rising popularity of citizen science reflects its potential to engage the public in conservation science and accelerate processing of the large volume of images generated by trail cameras. While image classification accuracy by citizen scientists can vary across species, the influence of other factors on accuracy is poorly understood. Inaccuracy diminishes the value of citizen science derived data and prompts the need for specific best-practice protocols to decrease error. We compare the accuracy between three programs that use crowdsourced citizen scientists to process images online: Snapshot Serengeti, Wildwatch Kenya, and AmazonCam Tambopata. We hypothesized that habitat type and camera settings would influence accuracy. To evaluate these factors, each photograph was circulated to multiple volunteers. All volunteer classifications were aggregated to a single best answer for each photograph using a plurality algorithm. Subsequently, a subset of these images underwent expert review and were compared to the citizen scientist results. Classification errors were categorized by the nature of the error (e.g., false species or false empty), and reason for the false classification (e.g., misidentification). Our results show that Snapshot Serengeti had the highest accuracy (97.9%), followed by AmazonCam Tambopata (93.5%), then Wildwatch Kenya (83.4%). Error type was influenced by habitat, with false empty images more prevalent in open-grassy habitat (27%) compared to woodlands (10%). For medium to large animal surveys across all habitat types, our results suggest that to significantly improve accuracy in crowdsourced projects, researchers should use a trail camera set up protocol with a burst of three consecutive photographs, a short field of view, and determine camera sensitivity settings based on in situ testing. Accuracy level comparisons such as this study can improve reliability of future citizen science projects, and subsequently encourage the increased use of such data.

54 ENVIRONMENTAL SCIENCES↗