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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more-stable bio-oil product. HDO reactions are performed by co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Noble-metal catalysts supported on reducible metal oxides (e.g., Pt/TiO2) are active and selective toward these HDO reactions. Griffin and co-workers showed that Pt/TiO2 catalysts promote the desired deoxygenation steps for m-cresol HDO while mitigating undesired C-C bond-breaking steps that reduce the overall value/energy density of the biofuel. Such model-compound studies to inform the design of improved catalysts for HDO chemistry are necessary to improve the overall process economics/efficiencies for biofuels production. One important class of bio-derived compounds that has not been studied extensively with respect to HDO chemistry, particularly at the atomic level, is carboxylic acids. Past experimental work indicates that Pt/C and Pt/TiO2 catalysts are selective toward C-C and C-O bond-dissociation products for acetic acid HDO, respectively. To understand the role of Pt/TiO2 active sites in this observed change in selectivity and guide catalyst development, the work in this presentation focuses on modeling the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in acetic acid HDO. Density functional theory (DFT) calculations were performed using the Vienna Ab initio Simulation Package (VASP). The exchange-correlation functional was approximated by the Perdew-Burke-Ernzerhof functional. Dispersion interactions were captured using the D3 method. Projector augmented-wave potentials described electron-ion interactions, and electron wavefunctions were expanded via a planewave basis with an energy cutoff of 500 eV. Activation barriers were calculated using the climbing image nudged elastic band method. Results and Discussion: To discern the role of Pt-metal and Pt-TiO2 interface sites in promoting acetic acid HDO chemistry, Pt(111) slab and anatase TiO2(101)-supported Pt-nanowire (PtNW/OH-TiO2) surface models were constructed, respectively. Because H2 is co-fed in HDO reactions, the anatase support was terminated with OH groups. Interfacial vacancies have been shown to facilitate Ru/TiO2-catalyzed phenol HDO; thus, an interfacial model with an OH vacancy was also considered (PtNW/OHv-TiO2). Pt-TiO2-interface sites stabilize adsorption of all studied acetic acid HDO surface intermediates relative to terrace Pt-metal sites, particularly when an interfacial-OH vacancy is present. Oxygenated species prefer to bind at the OH vacancy through the O atom, suggesting a preference for C-O over C-C bond cleavage at these sites. This hypothesis is supported by net-negative and net-positive average shifts in the reaction energy and activation energy barriers for C-O and C-C bond-breaking steps, respectively, at Pt-TiO2-interface sites relative to Pt-metal sites. Using the calculated energetics, the predicted minimum-energy pathway was determined for each surface. Pt(111) is predicted to follow decarboxylation, producing undesired methane and carbon dioxide. Conversely, PtNW/OH-TiO2 and PtNW/OHv-TiO2 are both predicted to produce desired acetaldehyde and ethane. The interfacial vacancy may also play a key role in facilitating the first C-O bond-breaking step in acetic acid HDO, lowering the barrier by 0.6 eV relative to the defect-free interface model. These results demonstrate the critical role of the Pt-TiO2 interface in the shift in acetic acid HDO selectivity experimentally observed on Pt/C and Pt/TiO2 catalysts. The results herein demonstrate the important role of the Pt-TiO2 interface and interfacial oxygen vacancies in improving the carbon efficiency for HDO reactions in CFP upgrading.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2026

Validating a Dynamic PWR Safety and Security Model?

Nuclear power plants (NPPs) are assessed for safety and security using separate models that cannot capture how an attacker's decisions and a plant's response unfold together in real time, leaving regulators and operators without a complete picture of true plant vulnerability. Traditional probabilistic risk assessment (PRA) methods treat adversarial events as fixed initiators with predetermined outcomes, and are structurally incapable of representing the time-dependent interplay between physical security events, safety system response, and operator mitigative actions. At Idaho National Laboratory (INL), I contributed to the development and validation of Modeling and Analysis for Safety and Security using the Dynamic EMRALD Framework (MASS-DEF). Where static PRA relies on event-tree logic that cannot evolve mid-scenario, MASS-DEF couples a time-dependent dynamic PRA tool EMRALD (Event Modeling Risk Assessment using Linked Diagrams) with attack simulation software, allowing attacker behavior, plant system states, and operator actions to interact across time. My work focused on validating a general Pressurized Water Reactor (PWR) model. I traced model logic against PWR plant to identified errors in logic and confirm accuracy. I then built and tested attack scenarios against a general PWR model to verify that the model produced expected outcomes across all logical pathways. I also contributed a section to a related technical paper applying the same EMRALD platform to radiation dose modeling. Results show that MASS-DEF can quantitatively demonstrate that many plants exceed their regulatory security thresholds. This demonstrated margin provides a technically defensible basis for reducing the number of guards without compromising regulatory compliance. Physical security costs represent roughly 10% of annual operating budgets, making such reductions directly meaningful to INL's mission of sustaining existing commercial NPPs. This internship strengthened my understanding of nuclear systems, probabilistic modeling, and technical writing, and has solidified my pursuit of a career at a national laboratory.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
DOE OSTI2022

Time-series forecasting using manifold learning, radial basis function interpolation, and geometric harmonics

We address a three-tier numerical framework based on nonlinear manifold learning for the forecasting of high-dimensional time series, relaxing the “curse of dimensionality” related to the training phase of surrogate/machine learning models. At the first step, we embed the high-dimensional time series into a reduced low-dimensional space using nonlinear manifold learning (local linear embedding and parsimonious diffusion maps). Then, we construct reduced-order surrogate models on the manifold (here, for our illustrations, we used multivariate autoregressive and Gaussian process regression models) to forecast the embedded dynamics. Finally, we solve the pre-image problem, thus lifting the embedded time series back to the original high-dimensional space using radial basis function interpolation and geometric harmonics. The proposed numerical data-driven scheme can also be applied as a reduced-order model procedure for the numerical solution/propagation of the (transient) dynamics of partial differential equations (PDEs). In conclusion, we assess the performance of the proposed scheme via three different families of problems: (a) the forecasting of synthetic time series generated by three simplistic linear and weakly nonlinear stochastic models resembling electroencephalography signals, (b) the prediction/propagation of the solution profiles of a linear parabolic PDE and the Brusselator model (a set of two nonlinear parabolic PDEs), and (c) the forecasting of a real-world data set containing daily time series of ten key foreign exchange rates spanning the time period 3 September 2001–29 October 2020.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Statistical analysis of non-Maxwellian electron distribution functions measured with angularly resolved Thomson scattering

Angularly resolved Thomson scattering is a novel extension of Thomson scattering, enabling the measurement of the electron velocity distribution function over many orders of magnitude. Here, details of the theoretical basis of the technique and the instrument designed for this measurement are described. Angularly resolved Thomson-scattering data from several experiments are shown with descriptions of the corresponding distribution functions. A reduced model describing the distribution function is given and used to perform a Monte Carlo analysis of the uncertainty in the measurements. The electron density and temperature were determined to a precision of 12% and 21%, respectively, on average, while all other parameters defining the distribution function were generally determined to better than 20%. It was found that these uncertainties were primarily due to limited signal to noise and instrumental effects. Furthermore, measurements with this level of precision were sufficient to distinguish between Maxwellian and non-Maxwellian distribution functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1996

Decision-Aiding and Optimization for Vertical Navigation of Long-Haul Aircraft

Most decisions made in the cockpit are related to safety, and have therefore been proceduralized in order to reduce risk. There are very few which are made on the basis of a value metric such as economic cost. One which can be shown to be value based, however, is the selection of a flight profile. Fuel consumption and flight time both have a substantial effect on aircraft operating cost, but they cannot be minimized simultaneously. In addition, winds, turbulence, and performance x,ary widely with altitude and time. These factors make it important and difficult for pilots to (a) evaluate the outcomes associated with a particular trajectory before it is flown and (b) decide among possible trajectories. The two elements of this problem considered here are (1) determining, what constitutes optimality, and (2) finding optimal trajectories. Pilots and dispatchers from major U.S. airlines were surveyed to determine which attributes of the outcome of a flight they considered the most important. Avoiding turbulence-for passenger comfort topped the list of items which were not safety related. Pilots' decision making about the selection of flight profile on the basis of flight time, fuel burn, and exposure to turbulence was then observed. Of the several behavioral and prescriptive decision models invoked to explain the pilots' choices, utility maximization is shown to best reproduce the pilots' decisions. After considering more traditional methods for optimizing trajectories, a novel method is developed using a genetic algorithm (GA) operating on a discrete representation of the trajectory search space. The representation is a sequence of command altitudes, and was chosen to be compatible with the constraints imposed by Air Traffic Control, and with the training given to pilots. Since trajectory evaluation for the GA is performed holistically, a wide class of objective functions can be optimized easily. Also, using the GA it is possible to compare the costs associated with different airspace design and air traffic management policies. A decision aid is proposed which would combine the pilot's notion of optimility with the GA-based optimization, provide the pilot with a number of alternative pareto-optimal trajectories, and allow him to consider un-modelled attributes and constraints in choosing among them. A solution to the problem of displaying alternatives in a multi-attribute decision space is also presented.

Patrick, Nicholas J. M.↗
NASA NTRS1996

Decision-Aiding and Optimization for Vertical Navigation of Long-Haul Aircraft

Most decisions made in the cockpit are related to safety, and have therefore been proceduralized in order to reduce risk. There are very few which are made on the basis of a value metric such as economic cost. One which can be shown to be value based, however, is the selection of a flight profile. Fuel consumption and flight time both have a substantial effect on aircraft operating cost, but they cannot be minimized simultaneously. In addition, winds, turbulence, and performance vary widely with altitude and time. These factors make it important and difficult for pilots to (a) evaluate the outcomes associated with a particular trajectory before it is flown and (b) decide among possible trajectories. The two elements of this problem considered here are: (1) determining what constitutes optimality, and (2) finding optimal trajectories. Pilots and dispatchers from major u.s. airlines were surveyed to determine which attributes of the outcome of a flight they considered the most important. Avoiding turbulence-for passenger comfort-topped the list of items which were not safety related. Pilots' decision making about the selection of flight profile on the basis of flight time, fuel burn, and exposure to turbulence was then observed. Of the several behavioral and prescriptive decision models invoked to explain the pilots' choices, utility maximization is shown to best reproduce the pilots' decisions. After considering more traditional methods for optimizing trajectories, a novel method is developed using a genetic algorithm (GA) operating on a discrete representation of the trajectory search space. The representation is a sequence of command altitudes, and was chosen to be compatible with the constraints imposed by Air Traffic Control, and with the training given to pilots. Since trajectory evaluation for the GA is performed holistically, a wide class of objective functions can be optimized easily. Also, using the GA it is possible to compare the costs associated with different airspace design and air traffic management policies. A decision aid is proposed which would combine the pilot's notion of optimality with the GA-based optimization, provide the pilot with a number of alternative pareto-optimal trajectories, and allow him to consider unmodelled attributes and constraints in choosing among them. A solution to the problem of displaying alternatives in a multi-attribute decision space is also presented.

Patrick, Nicholas J. M.↗
NASA NTRS2006

Managing the Implementation of Mission Operations Automation

Reducing the cost of mission operations has necessitated a high level of automation both on spacecraft and ground systems. While automation on spacecraft is implemented during the design phase, ground system automation tends to be implemented during the prime mission operations phase. Experience has shown that this tendency for late automation development can be hindered by several factors: additional hardware and software resources may need to be procured; software must be developed and tested on a non-interference basis with primary operations with limited manpower; and established procedures may not be suited for automation requiring substantial rework. In this paper we will review the experience of successfully automating mission operations for seven on-orbit missions: the Compton Gamma Ray Observatory (CGRO), the Rossi X-Ray Timing Explorer (RXTE), the Advanced Composition Explorer (ACE), the Far Ultraviolet Spectroscopic Explorer (FUSE), Interplanetary Physics Laboratory (WIND), Polar Plasma Laboratory (POLAR), and the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE). We will provide lessons learned in areas such as: spacecraft recorder management, procedure development, lights out commanding from the ground system vs. stored command loads, spacecraft contingency response time, and ground station interfaces. Implementing automation strategies during the mission concept and spacecraft integration and test phase as the most efficient method will be discussed.

Sodano, R.↗
NASA NTRS2004

Modular, Adaptive, Reconfigurable Systems: Technology for Sustainable, Reliable, Effective, and Affordable Space Exploration

In order to execute the Vision for Space Exploration, we must find ways to reduce cost, system complexity, design, build, and test times, and at the same time increase flexibility to satisfy multiple functions. Modular, Adaptive, Reconfigurable System (MARS) technologies promise to set the stage for the delivery of system elements that form the building blocks of increasingly ambitious missions involving humans and robots. Today, space systems are largely specialized and built on a case-by-case basis. The notion of modularity however, is nothing new to NASA. The 1970's saw the development of the Multi-Mission Modular spacecraft (MMS). From 1980 to 1992 at least six satellites were built under this paradigm, and included such Goddard Space Flight Center missions as SSM, EUVE, UARS, and Landsat 4 and 5. Earlier versions consisted of standard subsystem "module" or "box" components that could be replaced within a structure based on predefined form factors. Although the primary motivation for MMS was faster/cheaper integration and test, standardization of interfaces, and ease of incorporating new subsystem technology, it lacked the technology maturity and programmatic "upgrade infrastructure" needed to satisfy varied mission requirements, and ultimately it lacked user buy-in. Consequently, it never evolved and was phased out. Such concepts as the Rapid Spacecraft Development Office (RSDO) with its regularly updated catalogue of prequalified busses became the preferred method for acquiring satellites. Notwithstanding, over the past 30 years since MMS inception, technology has advanced considerably and now modularity can be extended beyond the traditional MMS module or box to cover levels of integration, from the chip, card, box, subsystem, to the space system and to the system-of-systems. This paper will present the MARS architecture, cast within the historical context of MMS. Its application will be highlighted by comparing a state-of-the-art point design vs. a MARS-enabled lunar mission, as a representative robotic case design.

Esper, Jaime↗
DOE OSTI2024

A static quantum embedding scheme based on coupled cluster theory

Here, we develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Mapping the Extent of Mangrove Ecosystem Degradation by Integrating an Ecological Conceptual Model with Satellite Data

Anthropogenic and natural disturbances can cause degradation of ecosystems, reducing their capacity to sustain biodiversity and provide ecosystem services. Understanding the extent of ecosystem degradation is critical for estimating risks to ecosystems, yet there are few existing methods to map degradation at the ecosystem scale and none using freely available satellite data for mangrove ecosystems. In this study, we developed a quantitative classification model of mangrove ecosystem degradation using freely available earth observation data. Crucially, a conceptual model of mangrove ecosystem degradation was established to identify suitable remote sensing variables that support the quantitative classification model, bridging the gap between satellite-derived variables and ecosystem degradation with explicit ecological links. We applied our degradation model to two case-studies, the mangroves of Rakhine State, Myanmar, which are severely threatened by anthropogenic disturbances, and Shark River within the Everglades National Park, USA, which is periodically disturbed by severe tropical storms. Our model suggested that 40% (597 km2) of the extent of mangroves in Rakhine showed evidence of degradation. In the Everglades, the model suggested that the extent of degraded mangrove forest increased from 5.1% to 97.4% following the Category 4 Hurricane Irma in 2017. Quantitative accuracy assessments indicated the model achieved overall accuracies of 77.6% and 79.1% for the Rakhine and the Everglades, respectively. We highlight that using an ecological conceptual model as the basis for building quantitative classification models to estimate the extent of ecosystem degradation ensures the ecological relevance of the classification models. Our developed method enables researchers to move beyond only mapping ecosystem distribution to condition and degradation as well. These results can help support ecosystem risk assessments, natural capital accounting, and restoration planning and provide quantitative estimates of ecosystem degradation for new global biodiversity targets.

Calvin K. F. Lee↗
DOE OSTI2021

Microwave-Assisted Synthesis of Cu@IrO 2 Core-Shell Nanowires for Low-Temperature Methane Conversion

A facile microwave-assisted synthesis was developed for the tunable fabrication of a novel Cu@IrO 2 core@shell nanowire motif. Experimental parameters, such as (i) reaction time, (ii) the method of addition of the Ir precursor, (iii) capping agent, (iv) reducing agent, as well as (v) the capping agent-to-reducing agent ratio, were subsequently optimized. The viability of other methods based on previously reported literature, such as refluxing, stirring, and physical sonication, was studied and compared with our optimized microwave-assisted protocol in creating our as-prepared materials. It should be noted that the magnitude of the IrO 2 shell could be tailored based on varying the Cu: Ir ratio coupled with judicious variations in the amounts of capping agent and reducing agent. Structural characterization techniques, such as XRD, XPS, and HRTEM (including HRTEM-EDS), were used to analyze our Cu@IrO 2 motifs. Specifically, the shell could be reliably tailored from sizes of 10 nm, 8 nm, 6 nm, and 3.5 nm with corresponding Cu: Ir ratios of 10:1, 15:1, 20:1, and 25:1, respectively. Moreover, the structural integrity of the motifs was probed and found to have been maintained after not only heat treatment but also the post-methane conversion process, indicative of an intrinsically high stability. Both components within the CuO-IrO 2 interface were able to activate methane at temperatures between 400 to 500 K with a reduction of the associated metal cations (Cu 2+ → Cu 1+ ; Ir 4+ → Ir 3+ ) and the deposition of CH x fragments on the surface, as clearly observed in the ambient-pressure XPS results. Thus, on the basis of their stability and chemical activity, these core-shell materials could be very useful for the catalytic conversion of methane into 'higher value" chemicals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Neural-network learning of SPOD latent dynamics

Here, we aim to reconstruct the latent space dynamics of high dimensional, quasi-stationary systems using model order reduction via the spectral proper orthogonal decomposition (SPOD). The proposed method is based on three fundamental steps: in the first, once that the mean flow field has been subtracted from the realizations (also referred to as snapshots), we compress the data from a high-dimensional representation to a lower dimensional one by constructing the SPOD latent space; in the second, we build the time-dependent coefficients by projecting the snapshots containing the fluctuations onto the SPOD basis and we learn their evolution in time with the aid of recurrent neural networks; in the third, we reconstruct the high-dimensional data from the learnt lower -dimensional representation. The proposed method is demonstrated on two different test cases, namely, a compressible jet flow, and a geophysical problem known as the Madden-Julian Oscillation. An extensive comparison between SPOD and the equivalent POD-based counterpart is provided and differences between the two approaches are highlighted. The numerical results suggest that the proposed model is able to provide low rank predictions of complex statistically stationary data and to provide insights into the evolution of phenomena characterized by specific range of frequencies. The comparison between POD and SPOD surrogate strategies highlights the need for further work on the characterization of the interplay of error between data reduction techniques and neural network forecasts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Genome-Wide Association Study Reveals Complex Genetic Architecture of Cadmium and Mercury Accumulation and Tolerance Traits in Medicago truncatula

Heavy metals are an increasing problem due to contamination from human sources that and can enter the food chain by being taken up by plants. Understanding the genetic basis of accumulation and tolerance in plants is important for reducing the uptake of toxic metals in crops and crop relatives, as well as for removing heavy metals from soils by means of phytoremediation. Following exposure of Medicago truncatula seedlings to cadmium (Cd) and mercury (Hg), we conducted a genome-wide association study using relative root growth (RRG) and leaf accumulation measurements. Cd and Hg accumulation and RRG had heritability ranging 0.44 – 0.72 indicating high genetic diversity for these traits. The Cd and Hg trait associations were broadly distributed throughout the genome, indicated the traits are polygenic and involve several quantitative loci. For all traits, candidate genes included several membrane associated ATP-binding cassette transporters, P-type ATPase transporters, oxidative stress response genes, and stress related UDP-glycosyltransferases. The P-type ATPase transporters and ATP-binding cassette protein-families have roles in vacuole transport of heavy metals, and our findings support their wide use in physiological plant responses to heavy metals and abiotic stresses. We also found associations between Cd RRG with the genes CAX3 and PDR3, two linked adjacent genes, and leaf accumulation of Hg associated with the genes NRAMP6 and CAX9. When plant genotypes with the most extreme phenotypes were compared, we found significant divergence in genomic regions using population genomics methods that contained metal transport and stress response gene ontologies. Several of these genomic regions show high linkage disequilibrium (LD) among candidate genes suggesting they have evolved together. Minor allele frequency (MAF) and effect size of the most significant SNPs was negatively correlated with large effect alleles being most rare. This is consistent with purifying selection against alleles that increase toxicity and abiotic stress. Conversely, the alleles with large affect that had higher frequencies that were associated with the exclusion of Cd and Hg. Overall, macroevolutionary conservation of heavy metal and stress response genes is important for improvement of forage crops by harnessing wild genetic variants in gene banks such as the Medicago HapMap collection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

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

Seasonal grassland productivity forecast for the U.S. Great Plains using Grass–Cast

Every spring, ranchers in the drought-prone U.S. Great Plains face the same difficult challenge —trying to estimate how much forage will be available for livestock to graze during the upcoming summer grazing season. To reduce this uncertainty in predicting forage availability, we developed an innovative new grassland productivity forecast system, named Grass-Cast, to provide science-informed estimates of growing season above ground net primary production (ANPP). Grass-Cast uses over 30 yr of historical data including weather and the satellite-derived normalized vegetation difference index (NDVI)—combined with ecosystem modeling and seasonal precipitation forecasts—to predict if rangelands in individual counties are likely to produce below-normal, near-normal, or above-normal amounts of grass biomass (lbs/ac). Grass-Cast also provides a view of rangeland productivity in the broader region, to assist in larger scale decision-making—such as where forage resources for grazing might be more plentiful if a rancher’s own region is at risk of drought. Grass-Cast is updated approximately every two weeks from April through July. Each Grass-Cast forecast provides three scenarios of ANPP for the upcoming growing season based on different precipitation outlooks. Near real-time 8-d NDVI can be used to supplement Grass-Cast in predicting cumulative growing season NDVI and ANPP starting in mid-April for the Southern Great Plains and mid-May to early June for the Central and Northern Great Plains. Here, we present the scientific basis and methods for Grass-Cast along with the county-level production forecasts from 2017 and 2018 for ten states in the U.S. Great Plains. The correlation between early growing season forecasts and the end-of growing season ANPP estimate is >50% by late May or early June. In a retrospective evaluation, we compared Grass-Cast end-of-growing season ANPP results to an independent dataset and found that the two agreed 69% of the time over a 20-yr period. Although some predictive tools exist for forecasting upcoming growing season conditions, none predict actual productivity for the entire Great Plains. The Grass-Cast system could be adapted to predict grassland ANPP outside of the Great Plains or to predict perennial biofuel grass production.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

INVESTIGATING THE FEASIBILITY AND STABILITY FOR MODELING ACOUSTIC WAVE SCATTERING USING A TIME-DOMAIN BOUNDARY INTEGRAL EQUATION WITH IMPEDANCE BOUNDARY CONDITION

Reducing aircraft noise is a major objective in the field of computational aeroacoustics. When designing next generation quiet and environmentally friendly aircraft, it is important to be able to accurately and efficiently predict the acoustic scattering by an aircraft body from a given noise source. Acoustic liners are an effective tool for aircraft noise reduction and are characterized by a frequency-dependent impedance. Converted into the time-domain using Fourier transforms, an impedance boundary condition can be used to simulate the acoustic wave scattering by geometric bodies treated with acoustic liners. This work considers using either an impedance or an admittance (inverse of impedance) boundary condition to allow for acoustic scattering problems to be modeled with geometries consisting of both un-lined and lined surfaces. Three acoustic liner models are discussed: the Extended Helmholtz Resonator Model, the Three-Parameter Impedance Model, and the Broadband Impedance Model. In both the Helmholtz and Three-Parameter models, liner impedance is specified at a given frequency, whereas the Broadband model allows for the investigation of multiple frequencies simultaneously. The impedance and admittance boundary conditions for acoustic liners are derived for each model and coupled with a time-domain boundary integral equation. The scattering solution is obtained iteratively using a boundary element method with constant spatial and third-order temporal basis functions. Time-domain boundary integral equations are unfortunately prone to numerical instabilities due to resonant frequencies resulting from non-trivial solutions in the interior domain. When reformulated with the Burton-Miller method, the instabilities are eliminated. Using a Burton-Miller reformulation, the stability of the boundary element method assuming a liner boundary condition is assessed using eigenvalue analysis. The stability of each liner model is discussed, and it is shown that the Three-Parameter and Broadband models are sufficient for modeling an acoustic liner on the surface of scattering bodies. The Helmholtz model demonstrates strict limitations for stability, whereas the Three-Parameter and Broadband models are stable for most cases. Also included in this work is an assessment of the spatial accuracy of the time-domain boundary element method with respect to the surface element basis functions, as well as a performance study of the numerical algorithm.

computational mathematics↗
DOE OSTI2024

Projective Integral Updates for High-Dimensional Variational Inference

Variational inference is an approximation framework for Bayesian inference that seeks to improve quantified uncertainty in predictions by optimizing a simplified distribution over parameters to stand in for the full posterior. Capturing model variations that remain consistent with training data enables more robust predictions by reducing parameter sensitivity. This work introduces a fixed-point optimization for variational inference that is applicable when every feasible log density can be expressed as a linear combination of functions from a given basis. In such cases, the optimizer becomes a fixed-point of projective integral updates. When the basis spans univariate quadratics in each parameter, the feasible distributions are Gaussian mean-fields and the projective integral updates yield quasi-Newton variational Bayes (QNVB). Other bases and updates are also possible. Since these updates require high-dimensional integration, this work begins by proposing an efficient quasirandom sequence of quadratures for mean-field distributions. Each iterate of the sequence contains two evaluation points that combine to correctly integrate all univariate quadratic functions and, if the mean-field factors are symmetric, all univariate cubics. More importantly, averaging results over short subsequences achieves periodic exactness on a much larger space of multivariate polynomials of quadratic total degree. The corresponding variational updates require four loss evaluations with standard (not second-order) backpropagation to eliminate error terms from over half of all multivariate quadratic basis functions. Furthermore, this integration technique is motivated by first proposing stochastic blocked mean-field quadratures, which may be useful in other contexts. A PyTorch implementation of QNVB allows for better control over model uncertainty during training than competing methods. Experiments demonstrate superior generalizability for multiple learning problems and architectures.

Gaussian mean-field↗
NASA NTRS1999

Global and Seasonal Aerosol Optical Depths Derived From Ultraviolet Observations by Satellites (TOMS)

It has been shown that absorbing aerosols (dust, smoke, volcanic ash) can be detected in the ultraviolet wavelengths (331 nm to 380 nm) from satellite observations (TOMS, Total Ozone Mapping Spectrometer) over both land and water. The theoretical basis for these observations and their conversions to optical depths is discussed in terms of an aerosol index AI or N-value residue (assigned positive for absorbing aerosols). The theoretical considerations show that negative values of the AI frequently represent the presence of non-absorbing aerosols (NA) in the troposphere (mostly pollution in the form of sulfates, hydrocarbons, etc., and some natural sulfate aerosols) with particle sizes near 0.1 to 0.2 microns or less. The detection of small-particle non-absorbing aerosols from the measured backscattered radiances is based on the observed wavelength dependence from Mie scattering after the background Rayleigh scattering is subtracted. The Mie scattering from larger particles, 1 micron or more (e.g., cloud water droplets) has too small a wavelength dependence to be detected by this method. In regions that are mostly cloud free, aerosols of all sizes can be seen in the single channel 380 nm or 360 nm radiance data. The most prominent Al feature observed is the strong asymmetry in aerosol amount between the Northern and Southern Hemispheres, with the large majority of NA occurring above 20degN latitude. The maximum values of non-absorbing aerosols are observed over the eastern U.S. and most of western Europe corresponding to the areas of highest industrial pollution. Annual cycles in the amount of NA are observed over Europe and North America with maxima occurring in the summer corresponding to times of minimum wind transport. Similarly, the maxima in the winter over the Atlantic Ocean occurs because of wind borne transport from the land. Most regions of the world have the maximum amount of non-absorbing aerosol in the December to January period except for the eastern North America and Europe. Comparisons of the estimated TOMS aerosol optical depths show good agreement in magnitude and seasonal dependence with sun-photometer optical depths obtained at Goddard Space Flight Center (39degN 76.88degW) in the U.S. and in Lille (50.63degN 3.07degE) in France. The study of these aerosols is important for detecting the sources of industrial pollution and its redistribution by winds on a global basis, as well as its effect on reducing the UV irradiance at the Earth's surface.

Herman, J. R.↗