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DOE OSTI2020

Microkinetic Modeling: A Tool for Rational Catalyst Design

The design of heterogeneous catalysts relies on understanding the fundamental surface kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help the researcher in streamlining the process of catalyst design. Microkinetic modeling is used to identify critical reaction intermediates and rate-determining elementary reactions, thereby providing vital information for designing an improved catalyst. In this review, we summarize general procedures for developing microkinetic models using reaction kinetics parameters obtained from experimental data, theoretical correlations, and quantum chemical calculations. We examine the methods required to ensure the thermodynamic consistency of the microkinetic model. We describe procedures required for parameter adjustments to account for the heterogeneity of the catalyst and the inherent errors in parameter estimation. We discuss the analysis of microkinetic models to determine the rate determining reactions using the degree of rate control and reversibility of each elementary reaction. We introduce incorporation of Brønsted–Evans–Polanyi relations and scaling relations in microkinetic models and the effects of these relations on catalytic performance and formation of volcano curves. We review the analysis of reaction schemes in terms of the maximum rate of elementary reactions, and we outline a procedure to identify kinetically significant transition states and adsorbed intermediates. Here, we explore the application of generalized rate expressions for the prediction of optimal binding energies of important surface intermediates and to estimate the extent of potential rate improvement. We also explore the application of microkinetic modeling in homogeneous catalysis, electro-catalysis, and transient reaction kinetics. We conclude by highlighting the challenges and opportunities in the application of microkinetic modeling for catalyst design.

42 ENGINEERING↗

NASA NTRS2011

Estimating Evapotranspiration with Land Data Assimilation Systems

Advancements in both land surface models (LSM) and land surface data assimilation, especially over the last decade, have substantially advanced the ability of land data assimilation systems (LDAS) to estimate evapotranspiration (ET). This article provides a historical perspective on international LSM intercomparison efforts and the development of LDAS systems, both of which have improved LSM ET skill. In addition, an assessment of ET estimates for current LDAS systems is provided along with current research that demonstrates improvement in LSM ET estimates due to assimilating satellite-based soil moisture products. Using the Ensemble Kalman Filter in the Land Information System, we assimilate both NASA and Land Parameter Retrieval Model (LPRM) soil moisture products into the Noah LSM Version 3.2 with the North American LDAS phase 2 (NLDAS-2) forcing to mimic the NLDAS-2 configuration. Through comparisons with two global reference ET products, one based on interpolated flux tower data and one from a new satellite ET algorithm, over the NLDAS2 domain, we demonstrate improvement in ET estimates only when assimilating the LPRM soil moisture product.

Peters-Lidard, C. D.↗

DOE OSTI2023

Transmission risk of Oropouche fever across the Americas

Abstract Background Vector-borne diseases (VBDs) are important contributors to the global burden of infectious diseases due to their epidemic potential, which can result in significant population and economic impacts. Oropouche fever, caused by Oropouche virus (OROV), is an understudied zoonotic VBD febrile illness reported in Central and South America. The epidemic potential and areas of likely OROV spread remain unexplored, limiting capacities to improve epidemiological surveillance. Methods To better understand the capacity for spread of OROV, we developed spatial epidemiology models using human outbreaks as OROV transmission-locality data, coupled with high-resolution satellite-derived vegetation phenology. Data were integrated using hypervolume modeling to infer likely areas of OROV transmission and emergence across the Americas. Results Models based on one-support vector machine hypervolumes consistently predicted risk areas for OROV transmission across the tropics of Latin America despite the inclusion of different parameters such as different study areas and environmental predictors. Models estimate that up to 5 million people are at risk of exposure to OROV. Nevertheless, the limited epidemiological data available generates uncertainty in projections. For example, some outbreaks have occurred under climatic conditions outside those where most transmission events occur. The distribution models also revealed that landscape variation, expressed as vegetation loss, is linked to OROV outbreaks. Conclusions Hotspots of OROV transmission risk were detected along the tropics of South America. Vegetation loss might be a driver of Oropouche fever emergence. Modeling based on hypervolumes in spatial epidemiology might be considered an exploratory tool for analyzing data-limited emerging infectious diseases for which little understanding exists on their sylvatic cycles. OROV transmission risk maps can be used to improve surveillance, investigate OROV ecology and epidemiology, and inform early detection.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1980

Atmospheric particulate analysis using angular light scattering

Using light scattering matrix elements measured by a polar nephelometer, a procedure for estimating the characteristics of atmospheric particulates was developed. A theoretical library data set of scattering matrices derived from Mie theory was tabulated for a range of values of the size parameter and refractive index typical of atmospheric particles. Integration over the size parameter yielded the scattering matrix elements for a variety of hypothesized particulate size distributions. A least squares curve fitting technique was used to find a best fit for the experimental measurements. This was used as a first guess for a nonlinear iterative inversion of the size distribution. A real index of 1.50 and an imaginary index of -0.005 are representative of the smoothed inversion results for the near ground level atmospheric aerosol in Tucson.

Hansen, M. Z.↗

NASA NTRS2003

Flight Investigation of Prescribed Simultaneous Independent Surface Excitations for Real-Time Parameter Identification

Near real-time stability and control derivative extraction is required to support flight demonstration of Intelligent Flight Control System (IFCS) concepts being developed by NASA, academia, and industry. Traditionally, flight maneuvers would be designed and flown to obtain stability and control derivative estimates using a postflight analysis technique. The goal of the IFCS concept is to be able to modify the control laws in real time for an aircraft that has been damaged in flight. In some IFCS implementations, real-time parameter identification (PID) of the stability and control derivatives of the damaged aircraft is necessary for successfully reconfiguring the control system. This report investigates the usefulness of Prescribed Simultaneous Independent Surface Excitations (PreSISE) to provide data for rapidly obtaining estimates of the stability and control derivatives. Flight test data were analyzed using both equation-error and output-error PID techniques. The equation-error PID technique is known as Fourier Transform Regression (FTR) and is a frequency-domain real-time implementation. Selected results were compared with a time-domain output-error technique. The real-time equation-error technique combined with the PreSISE maneuvers provided excellent derivative estimation in the longitudinal axis. However, the PreSISE maneuvers as presently defined were not adequate for accurate estimation of the lateral-directional derivatives.

Moes, Timothy R.↗

DOE OSTI2018

Gaining insight into the $T\,_2^*$– T 2 relationship in surface NMR free-induction decay measurements

One of the primary shortcomings of the surface nuclear magnetic resonance (NMR) freeinduction decay (FID) measurement is the uncertainty surrounding which mechanism controls the signal’s time dependence. Ideally, the FID-estimated relaxation time T$*\atop{2}$ that describes the signal’s decay carries an intimate link to the geometry of the pore space. In this limit the parameter T$*\atop{2}$ is closely linked to a related parameter T 2 , which is more closely linked to pore-geometry. If T$*\atop{2}$ T 2 the FID can provide valuable insight into relative pore-size and can be used to make quantitative permeability estimates. However, given only FID measurements it is difficult to determine whether T$*\atop{2}$ is linked to pore geometry or whether it has been strongly influenced by background magnetic field inhomogeneity. If the link between an observed T$*\atop{2}$ and the underlying T 2 could be further constrained the utility of the standard surface NMR FID measurement would be greatly improved. We hypothesize that an approach employing an updated surface NMR forward model that solves the full Bloch equations with appropriately weighted relaxation terms can be used to help constrain the T$*\atop{2}$ –T 2 relationship. Weighting the relaxation terms requires estimating the poorly constrained parameters T 2 and T 1 ; to deal with this uncertainty we propose to conduct a parameter search involving multiple inversions that employ a suite of forward models each describing a distinct but plausible T$*\atop{2}$ –T 2 relationship. We hypothesize that forward models given poor T 2 estimates will produce poor data fits when using the complex-inversion, while forward models given reliable T 2 estimates will produce satisfactory data fits. By examining the data fits produced by the suite of plausible forward models, the likely T$*\atop{2}$ –T 2 can be constrained by identifying the range of T 2 estimates that produce reliable data fits. Synthetic and field results are presented to investigate the feasibility of the proposed technique.

58 GEOSCIENCES↗

DOE OSTI2018

Quantifying Model Form Uncertainty of Epidemic Forecasting Models from Incidence Data

Objective We present a mathematical framework for non-parametric estimation of the force of infection, together with statistical upper and lower confidence bands. The resulting estimates allow to assess how well simpler models, such as SEIR, fit the observed time series of incidence data.IntroductionUncertainty Quantification (UQ), the ability to quantify the impact of sample-to-sample variations and model misspecification on predictions and forecasts, is a critical aspect of disease surveillance. While quantifying the impact of stochastic uncertainty in the data is well understood, quantifying the impact of model misspecification is significantly harder. For the latter, one needs a "universal model" to which more restrictive parametric models are compared too.MethodsThis talk presents a useful modeling framework for time series of incidence data from contagious diseases that enables one to identify and quantify the impact of model form uncertainty. Specifically, we propose to focus on estimating the timedependent force of infection. The latter is a universal parameters for all contagious disease model. Using a machine learning technique for estimating monotone functions, i.e., isotonic regression and its variants, one can estimate the force ofinfection without addtional assumptions. We note that most contagious disease model do satisfy this monotonicity assumption, due to a combination of factors: depletion of susceptibles, implementation of mitigation strategies, behavior change, etc. Comparing the resulting "non-parametric" estimate with parametric estimates, obtained by fitting an SEIR for example, can reveal model deficiencies and help quantify model form uncertainties.Finally, we discuss how ideas from "strict bound theory" can be used to develop upper and lower uncertainty bands for force of infection that acknowledge the intrinsic stochasticity in the data.ResultsWe demonstrate the application of the methodology to weekly Influenza Like Illness (ILI) incidence data from France andcompare the results to fitted SIR and SEIR models. This comparison can be seen as a nonparametric goodness of fit test, providing one with tools to do simple model selection.ConclusionsWe present a novel and flexible model to statistically describe the force of infection as a function of time. Comparing the fit to incidence data of that model with the fit of simpler parametric models enables the quantification of model form uncertainty and associated model selection.

Hengartner, Nicholas↗

NASA NTRS1994

A geopotential model from satellite tracking, altimeter, and surface gravity data: GEM-T3

An improved model of Earth's gravitational field, Goddard Earth Model T-3 (GEM-T3), has been developed from a combination of satellite tracking, satellite altimeter, and surface gravimetric data. GEM-T3 provides a significant improvement in the modeling of the gravity field at half wavelengths of 400 km and longer. This model, complete to degree and order 50, yields more accurate satellite orbits and an improved geoid representation than previous Goddard Earth Models. GEM-T3 uses altimeter data from GEOS 3 (1975-1976), Seasat (1978) and Geosat (1986-1987). Tracking information used in the solution includes more than 1300 arcs of data encompassing 31 different satellites. The recovery of the long-wavelength components of the solution relies mostly on highly precise satellite laser ranging (SLR) data, but also includes Tracking Network (TRANET) Doppler, optical, and satellite-to-satellite tracking acquired between the ATS 6 and GEOS 3 satellites. The main advances over GEM-T2 (beyond the inclusion of altimeter and surface gravity information which is essential for the resolution of the shorter wavelength geoid) are some improved tracking data analysis approaches and additional SLR data. Although the use of altimeter data has greatly enhanced the modeling of the ocean geoid between 65 deg N and 60 deg S latitudes in GEM-T3, the lack of accurate detailed surface gravimetry leaves poor geoid resolution over many continental regions of great tectonic interest (e.g., Himalayas, Andes). Estimates of polar motion, tracking station coordinates, and long-wavelength ocean tidal terms were also made (accounting for 6330 parameters). GEM-T3 has undergone error calibration using a technique based on subset solutions to produce reliable error estimates. The calibration is based on the condition that the expected mean square deviation of a subset gravity solution from the full set values is predicted by the solutions' error covariances. Data weights are iteratively adjusted until this condition for the error calibration is satisfied. In addition, gravity field tests were performed on strong satellite data sets withheld from the solution (thereby ensuring their independence). In these tests, the performance of the subset models on the withheld observations is compared to error projections based on their calibrated error covariances. These results demonstrate that orbit accuracy projections are reliable for new satellites which were not included in GEM-T3.

Lerch, F. J.↗

DOE OSTI2020

Fatigue behavior and modeling for additive manufactured 304L stainless steel: The effect of surface roughness

The fatigue strength of additively manufactured metallic parts in their as-built surface condition is mainly dominated by the surface roughness. Post-processing is often inevitable to reduce surface roughness effects even though post-processing diminishes the main advantage of additive manufacturing, which is net-shaped direct-to-service production. This work investigates the underlying mechanisms responsible for fatigue failure of additively manufactured 304L stainless steel parts in as-built and machined/polished surface conditions. Both strain- and force-controlled, fully reversed fatigue tests were conducted to gain a comprehensive understanding of surface roughness effects on fatigue behavior. The sensitivity to surface roughness is shown to be dependent on the control mode, with stress-based fatigue tests showing greater sensitivity than strain-based fatigue tests. Moreover, the fatigue life estimation for as-built specimens was performed based on surface roughness parameters as well as the fatigue properties of the specimens in machined/polished surface condition of the material without using any fatigue data of specimens in as-built surface condition. Accordingly, the effect of surface roughness on the fatigue behavior could be estimated reasonably well in both strain-life and stress-life approaches.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Wind field model-based estimation of Seasat scatterometer winds

A model-based approach to estimating near-surface wind fields over the ocean from Seasat scatterometer (SASS) measurements is presented. The approach is a direct assimilation technique in which wind field model parameters are estimated directly from the scatterometer measurements of the radar backscatter of the ocean's surface using maximum likelihood principles. The wind field estimate is then computed from the estimated model parameters. The wind field model used in this approach is based on geostrophic approximation and on simplistic assumptions about the wind field vorticity and divergence but includes ageostrophic winds. Nine days of SASS data were processed to obtain unique wind estimates. Comparisons in performance to the traditional two-step (point-wise wind retrieval followed by ambiguity removal) wind estimate method and the model-based method are provided using both simulated radar backscatter measurements and actual SASS measurements. In the latter case the results are compared to wind fields determined using subjective ambiguity removal. While the traditional approach results in missing measurements and reduced effective swath width due to fore/aft beam cell coregistration problems, the model-based approach uses all available measurements to increase the effective swath width and to reduce data gaps. The results reveal that the model-based wind estimates have accuracy comparable to traditionally estimated winds with less 'noise' in the directional estimates, particularly at low wind speeds.

Long, David G.↗

NASA NTRS1995

The second-moment climatology of the GATE rain rate data

The first part of this paper presents the description of the GARP (Global Atmospheric Research Program) Atlantic Tropical Experiment (GATE) 1 rain-rate data and its two-dimensional spectral and correlation characteristics, which has made it possible to accomplish the following: to show the concentration of a significant power along the frequency axis in the spatiotemporal spectra; to detect a diurnal cycle (which has a range of variation of about 3.4-5.4 mm/n) as one of the sources of bias in the rain statistics of satellite data; to study the distinction between the north-south and east-west transport of spatial rain-rate field and character of its anisotropy; to evaluate the scales of the distinction between second-moment estimates associated with ground and satellite samples; and to determine the appropriate spatial and temporal scales of simple linear stochastic models fitted to averaged rain-rate fields. The second part of this paper is devoted to an analysis of the diffusion of the rain rate by establishing a relationship between the parameters of the multivariate autoregressive model and the coefficients of a diffusion equation. This analysis led to the use of rain data to estimate the rain advection velocity as well as other coefficients of the diffusion equation of the corresponding field. The results obtained can be used for comparison with corresponding estimates of other sources of data (satellite, Tropical Oceans Global Atmosphere Coupled Ocean - Atmosphere Response Experiment (TOGA, COARE) or simulated by physical models), for generating multiple samples of any size, for solving the inverse problems of some of the hydrodynamic equations, and in some other areas of rain data analysis and modeling.

Polyak, Ilya↗

NASA NTRS2021

Variation of Ice Microphysical Properties With Temperature and Humidity at Tops of Convective Clouds

A better understanding of the many interacting processes governing the evaluation of ice in natural clouds is required to improve the representation of ice clouds in global circulation models. Recent studies suggest a dominant role of vapor growth processes in determining the temperature dependence of cloud top ice sizes and shapes. Using airborne cloud remote sensing along with reanalysis data, here we show that observed cloud top ice effective radii and estimated normalized growth rates at cloud top highly correlate with an approximately linear relationship, which is consistent with a conceptual model also presented. Furthermore, significant differences in crystal shape characteristics and scattering asymmetry parameters are found between sub- and super-saturated cloud tops over ocean, although not over land. These results provide valuable observational targets for studying ice formation and evolution processes using models, while also helping interpretation of satellite observations of ice microphysical properties at cloud tops.

ice↗

NASA NTRSDate not supplied

CONUS and Global Carbon Consumption Database for Wildland Fire

Fire plays a significant role on both national and global scales, profoundly impacting landscapes shaped by human activity as well as wildlands. Even though fire can be devastating, wildland fire is a natural and integral force on our landscapes. Fires can also serve to reduce fuels to mitigate wildfire risk and maintain healthy ecosystem functions. However, the smoke produced by fires, regardless of their size or purpose, can pose adverse effects on human health when inhaled downwind. Understanding the influence of smoke on air quality and human well-being necessitates the quantification of emissions that fires release into the atmosphere. In response to this need, we have developed a carbon consumption database for the Continental United States (CONUS) and are developing a global carbon consumption database, both of which are directly link to distinct fuels within various fire danger categories. Fuel Characteristic Classification System (FCCS) fuels are used to parameterize biomass, and consumption is broken down into five Fire Danger categories (Low, Moderate, High, Very High, Extreme), for both ‘new’ and ‘residual’ burning scenarios. Residual burned area is defined as burning in areas that have recently burned. We implemented the FCCS 30-meter CONUS fuelbed dataset during the 2019 Fire Influence on Regional to Global Environments and Air Quality (FIREX-AQ) campaign to estimate daily carbon emissions. Our emissions estimates were rigorously compared against in-situ measurements of CO2, CO, and black carbon aerosols, revealing a robust agreement between the two datasets. The 300-meter global database builds upon the foundations of the Pettinari, M. Lucrecia (2015) Global Fuelbed database, a global fuel map with standardized FCCS biomass parameters. These products can serve as valuable tools when used in conjunction with burned area data to rapidly and accurately estimate carbon consumed and released into the atmosphere.

FCCS↗

NASA NTRS1979

Multistage variable probability forest volume inventory

An inventory scheme based on the use of computer processed LANDSAT MSS data was developed. Output from the inventory scheme provides an estimate of the standing net saw timber volume of a major timber species on a selected forested area of the Navajo Nation. Such estimates are based on the values of parameters currently used for scaled sawlog conversion to mill output. The multistage variable probability sampling appears capable of producing estimates which compare favorably with those produced using conventional techniques. In addition, the reduction in time, manpower, and overall costs lend it to numerous applications.

Anderson, J. E.↗

DOE OSTI2021

On the estimation of boundary layer heights: a machine learning approach

Abstract. The planetary boundary layer height (zi) is a key parameter used in atmospheric models for estimating the exchange of heat, momentum, and moisture between the surface and the free troposphere. Near-surface atmospheric and subsurface properties (such as soil temperature, relative humidity, etc.) are known to have an impact on zi. Nevertheless, precise relationships between these surface properties and zi are less well known and not easily discernible from the multi-year dataset. Machine learning approaches, such as random forest (RF), which use a multi-regression framework, help to decipher some of the physical processes linking surface-based characteristics to zi. In this study, a 4-year dataset from 2016 to 2019 at the Southern Great Plains site is used to develop and test a machine learning framework for estimating zi. Parameters derived from Doppler lidars are used in combination with over 20 different surface meteorological measurements as inputs to a RF model. The model is trained using radiosonde-derived zi values spanning the period from 2016 through 2018 and then evaluated using data from 2019. Results from 2019 showed significantly better agreement with the radiosonde compared to estimates derived from a thresholding technique using Doppler lidars only. Noteworthy improvements in daytime zi estimates were observed using the RF model, with a 50 % improvement in mean absolute error and an R2 of greater than 85 % compared to the Tucker method zi. We also explore the effect of zi uncertainty on convective velocity scaling and present preliminary comparisons between the RF model and zi estimates derived from atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1983

Design criteria and eigensequence plots for satellite computed tomography

The use of the degrees of freedom for signal is proposed as a design criteria for comparing different designs for satellite and other measuring systems. It is also proposed that certain eigensequence plots be examined at the design stage along with appropriate estimates of the parameter lambda playing the role of noise to signal ratio. The degrees of freedom for signal and the eigensequence plots may be determined using prior information in the spectral domain which is presently available along with a description of the system, and simulated data for estimating lambda. This work extends the 1972 work of Weinreb and Crosby.

Wahba, G.↗

NASA NTRS1985

Design criteria and eigensequence plots for satellite-computed tomography

Wahba, G.↗

NASA NTRS1997

Analysis of Particle Image Velocimetry (PIV) Data for Acoustic Velocity Measurements

Acoustic velocity measurements were taken using Particle Image Velocimetry (PIV) in a Normal Incidence Tube configuration at various frequency, phase, and amplitude levels. This report presents the results of the PIV analysis and data reduction portions of the test and details the processing that was done. Estimates of lower measurement sensitivity levels were determined based on PIV image quality, correlation, and noise level parameters used in the test. Comparison of measurements with linear acoustic theory are presented. The onset of nonlinear, harmonic frequency acoustic levels were also studied for various decibel and frequency levels ranging from 90 to 132 dB and 500 to 3000 Hz, respectively.

Blackshire, James L.↗