Missing Value Replacement for PMU Data via Deep Learning Model With Magnitude Trend Decoupling
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97 MATHEMATICS AND COMPUTING↗
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A permafrost implementation in the simple carbon–climate model Hector v.2.3pf
Abstract. Permafrost currently stores more than a fourth of global soil carbon. A warming climate makes this carbon increasingly vulnerable to decomposition and release into the atmosphere in the form of greenhouse gases. The resulting climate feedback can be estimated using land surface models, but the high complexity and computational cost of these models make it challenging to use them for estimating uncertainty, exploring novel scenarios, and coupling with other models. We have added a representation of permafrost to the simple, open-source global carbon–climate model Hector, calibrated to be consistent with both historical data and 21st century Earth system model projections of permafrost thaw. We include permafrost as a separate land carbon pool that becomes available for decomposition into both methane (CH4) and carbon dioxide (CO2) once thawed; the thaw rate is controlled by region-specific air temperature increases from a preindustrial baseline. We found that by 2100 thawed permafrost carbon emissions increased Hector’s atmospheric CO2 concentration by 5 %–7 % and the atmospheric CH4 concentration by 7 %–12 %, depending on the future scenario, resulting in 0.2–0.25 ∘C of additional warming over the 21st century. The fraction of thawed permafrost carbon available for decomposition was the most significant parameter controlling the end-of-century temperature change in the model, explaining around 70 % of the temperature variance, and was distantly followed by the initial stock of permafrost carbon, which contributed to about 10 % of the temperature variance. The addition of permafrost in Hector provides a basis for the exploration of a suite of science questions, as Hector can be cheaply run over a wide range of parameter values to explore uncertainty and can be easily coupled with integrated assessment and other human system models to explore the economic consequences of warming from this feedback.
54 ENVIRONMENTAL SCIENCES↗
Medium grain niobium SRF cavity production technology for science frontiers and accelerator applications
Herein we present the cost-effective production of superconducting radio frequency (SRF) cavities made of medium grain (MG) niobium (Nb) discs directly sliced from forged and annealed billet. This production method provides clean surface conditions and reliable mechanical characteristics with sub-millimeter average grain size resulting in stable SRF cavity production. We propose to apply this material to particle accelerator in the science and industrial applications. The science applications require high field gradients(≥ 30 MV/m) particularly in pulsed mode. The industrial applications require high $Q_0$ values with moderate gradients (~ 20 MV/m) in CW mode operation. This paper describes the MG Nb disc production recently demonstrated and discusses future prospects for application in advanced particle accelerators in the science and industrial applications.
47 OTHER INSTRUMENTATION↗
Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods
Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Probing the hydrolytic degradation of UF 4 in humid air
This manuscript describes the chemical transformations that occur during hydrolysis of uranium tetrafluoride (UF 4 ) due to its storage in humid air (85% and 50% relative humidity) at ambient temperatures. This hydrolysis was previously reported to proceed slowly or not at all (depending on the percent relative humidity); however, previous reports relied primarily on X-ray diffraction methods to probe uranium speciation. Here, we employ a battery of physiochemical probing techniques to explore potential hydrolysis, including Raman spectroscopy, powder X-ray diffraction, 19 F nuclear magnetic resonance spectroscopy, scanning electron microscopy, and focused ion beam microscopy with energy-dispersive X-ray spectroscopy. Of these, only Raman spectroscopy proved to be particularly useful at observing chemical changes to UF 4 . It was found that anhydrous UF 4 slightly oxidizes over the course of thirteen days to Schoepite-like uranium complexes and possibly UO 3 . In contrast, UF 4 exposed to 50% relative humidity slightly decomposes into UO 2 F 2 , Schoepite-like uranium complexes, and possibly a high order uranium oxide that eluded chemical assignment (U x O y ). Despite the rich chemical speciation observed in our Raman spectroscopy measurements, X-ray diffraction and 19 F NMR measurements on the same material showed no changes. Microscopy measurements suggest that the observed reactions between UF 4 and water occur primarily on the surface of UF 4 particulates via a method that is visually similar to surface corrosion of metals. Therefore, we postulate that NMR spectroscopy and X-ray diffraction, which are well-suited for bulk analysis, are less suited than Raman spectroscopy to observe the surface-based reactions that occur to UF 4 when exposed to humid air. Considering the importance of UF 4 in the production of nuclear fuel and weapons, the results presented herein are widely applicable to numerous nuclear science fields where uranium detection and speciation in humid environments is of value, including nuclear nonproliferation and nuclear forensics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Data for "Depth of nutrient uptake by deep-rooted plants is regulated by water availability"
The data set consists of strontium (Sr) isotope ratios (87Sr/86Sr), water isotopes, soil cation concentrations, soil water potential sensor data, and results of 87Sr/86Sr mixing model. The plant canopy size files include the dataset of canopy dimension of sagebrush, lupine, and sunflower. The soil and plant ICPMS (Inductively Coupled Plasma Mass Spectrometry) data file includes both of 87Sr/86Sr, and cation concentration dataset from soil exchangeable pool, apatite pool, silicate extract, atmospheric rain deposition, and plant leaf and stem tissues. The plant dendrochronology file includes the dendrochronogical ring width of several sagebrush, and dendrochemical sample data includes the 87Sr/86Sr for each separated growth ring. The modeling result gives the proportion of nutrient sources of each plants (based on their 87Sr/86Sr in leaf tissues and growth rings) from atmospheric deposition and mineral weathering. Soil water potential data includes continuous collection of soil water potential dataset at 2 depths (30 cm and 60 cm, from Nov 24 - Jun 25) of the sampling site. All the samples were collected from 2 sampling campaign June and July 2023, and rain water is a separate sampling from Aug - Sept 2023, at north-facing hillslope near pumphouse site. The data showed that the depth of cation nutrient acquisition is thus tightly coupled with, and likely determined by, water availability in soil, saprolite and bedrock. The enhanced uptake of cations and water from regions of mineral weathering could confer plant and ecosystem resilience during low water years and may impact the rate of bedrock weathering and watershed chemistry during drought. This dataset includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type; a location metadata file (locations.csv); and a samples metadata file (samples.csv). All files are provided as comma-separated values (CSV) files (.csv). This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.
54 ENVIRONMENTAL SCIENCES↗
System-Independent X-Ray Characterization
We have developed a method for image reconstruction and analysis of dual-energy X-ray scans that has been demonstrated to yield a physically intuitive characterization of materials (by electron density and effective atomic number) in a system-independent way. Our methodology stands in contrast to common practice of reconstructing images to yield linear attenuation coefficients, which depend strongly on system spectral response. At the core of our method, a technique called dual-energy decomposition is used to generate spectral energy-independent characterizations of the attenuation properties of a material. Inputs to this decomposition include system spectral response estimates and dual-energy X-ray projection data. X-ray cross-section tables are used to convert decomposition results to physical feature estimates (electron density, effective atomic number). Our method currently works best for materials with atomic numbers below 22 (titanium). In prior work for DHS, we demonstrated in a controlled, no-clutter environment that the decomposition technique could be applied to scans of a well-characterized materials on multiple systems with different X-ray spectral responses. In cases where LAC values showed a standard deviation of as much as 20% of mean value, application of our method yielded results with standard deviations as low as 1–3% of mean value.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Productivity and Cost of Post-Tornado Salvage Logging in Upper Coastal Plain of South Carolina, USA
Salvage harvesting is common in the US South following natural disasters such as tornadoes and hurricanes; nevertheless, few studies have evaluated the productivity and costs of these harvests because of their geographic dispersion and the short interval between natural disasters and salvage harvesting. An Enhanced Fujita Scale 3 (EF3) tornado with winds in excess of 250 km per hour struck Aiken County, South Carolina in April of 2020, uprooting trees and severing other stems above breast height. The goal of this study was to estimate the productivity and cost of salvage harvesting in loblolly pine (Pinus taeda L.) stands following severe tornado damage. Salvage harvests were conducted with a rubber-tired drive-to-tree feller-buncher, grapple skidder, tracked loader, and chipper. All stems were chipped and used to produce energy; no roundwood was produced from the harvests. Elemental time-and-motion studies were conducted in three pulpwood-sized stands (<30 cm large-end diameter) and three sawtimber-sized stands (≥30 cm large-end diameter). Hourly harvesting costs were estimated using the machine rate method and per-ton costs were estimated using a modified version of the Auburn Harvesting Analyzer. Skidding productivity was low in each harvest unit, but especially so in the three pulpwood-sized stands because of stem breakage and low weight per stem. Harvesting costs averaged $\$$29.78 and $\$$19.97 (USD) per tonne (onboard truck) in the pulpwood- and sawtimber-sized stands, respectively. High salvage harvesting costs mean that landowners can expect significantly reduced stumpage prices from these harvests; nonetheless, landowners do benefit from reduced reforestation costs. Harvesting promptly after a tornado can reduce harvesting costs and increase timber value recovery.
60 APPLIED LIFE SCIENCES↗
Production of Low-Cost Aerogel Insulation by a Continuous Manufacturing Process
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32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Randomized algorithms for generalized singular value decomposition with application to sensitivity analysis
The generalized singular value decomposition (GSVD) is a valuable tool that has many applications in computational science. However, computing the GSVD for large-scale problems is challenging. Motivated by applications in hyper-differential sensitivity analysis (HDSA), in this work we propose new randomized algorithms for computing the GSVD which use randomized subspace iteration and weighted QR factorization. Detailed error analysis is given which provides insight into the accuracy of the algorithms and the choice of the algorithmic parameters. We demonstrate the performance of our algorithms on test matrices and a large-scale model problem where HDSA is used to study subsurface flow.
97 MATHEMATICS AND COMPUTING↗
Simulated effects of sample size and grain neighborhood on the modeling of extreme value fatigue response
Assessing the size of representative volume elements (RVEs) for fatigue-related applications is challenging. A RVE relevant to random microstructure requires a volume of material that is sufficiently large to capture the grain/phase heterogeneity that captures all statistical moments of the distribution of the driving force for fatigue crack formation at “hot spot” grains. Consequently, the large size of a microstructure RVE required to study fatigue phenomena is largely computationally intractable and difficult to explore. A more realistic objective in this work is to systematically study, as a function of the size of a statistical sample of microstructure, trends towards convergence of the simulated distribution of driving force for fatigue crack formation. Our present work accordingly leverages the recently developed open-source PRISMS-Fatigue framework to examine the trends in convergence of extreme value distributions (EVD) of Fatigue Indicator Parameters (FIPs) in progressively larger polycrystalline microstructure realizations of FCC Al alloy 7075-T6 using crystal plasticity finite element method simulations. The results are compared to the traditional method in which ensembles of statistical volume elements (SVEs) are simulated to build up statistics intended to approximate those associated with a larger volume of material. The convergence of EVDs with increase of size of a SVE of microstructure is closely related to the extent of grain nearest neighbor (NN) interactions. Accordingly, the sensitivity of the local micromechanical response at hot spot grains is quantitatively investigated by systematically varying the orientations of NN grains. Results indicate that SVEs with cubic crystallographic texture tend towards convergence of the EVD of FIPs with tens of thousands of grains while the random and rolled textures require larger volumes. Simple relationships based on microstructure parameters (e.g., Schmid Factor, grain size, NN misorientation) do not completely correlate to fatigue hot spot grains. Finally, the sensitivity of the extreme value fatigue response at hot spot grains extends to the 3rd NN when a single neighborhood grain orientation is altered.
36 MATERIALS SCIENCE↗
Pre-combustion mercury removal with co-production of hydrogen via coal electrolysis
Here, pre-combustion mercury removal via coal electrolysis was performed and investigated on a bench-scale coal electrolytic cell (CEC) systemically, and factorial design was used to determine the effect of different operating conditions (coal particle size, operating temperature, operating cell voltage, and flow rate of slurry) on the percentage of mercury removal, percentage of ash removal, and dry heating value change. The results showed that the operating cell voltage, as well as the interaction between operating cell voltage and coal particle size, are significant factors in the percentage of mercury removal. There is no significant factor in the percentage of ash removal and the dry heating value change, but the coal could be purified while keeping the dry heating value almost constant after electrolysis. A co-product of hydrogen could be produced during coal electrolysis with 50% lower energy consumption compared with water electrolysis. Meanwhile, a mechanism for mercury removal in coal was proposed. The facts indicate that coal electrolysis is a promising method for pre-combustion mercury removal.
54 ENVIRONMENTAL SCIENCES↗
Framework for Quantitative Evaluation of Resilience Solutions: An Approach to Determine the Value of Resilience for a Particular Site
The paper provides the approach to providing a benefit cost analysis of energy and water alternatives to provide resilience to extreme events. The approach estimates the costs and returns of providing greater resilience of water and energy infrastructure. Extreme events are defined as high impact, low-frequency events such as, but not limited to, hurricanes, floods, storm surges and earthquakes. The provides justification for hardening water and energy infrastructure. Resilience is defined as “the ability to prepare for and to withstand an extreme event with little or no damage, or to recover more quickly from an extreme event.” The approach can be summarized as follows. The approach requires the development of a baseline with which to compare alternatives. The baseline is used to evaluate the baseline’s resilience to hazards through the probability of the hazard(s), the likelihood of damage from that the hazard through a vulnerability analysis, and the consequence to calculate a cost of the damage. The approach then evaluates proposed mitigation alternatives that would improve the resilience of the system. Each alternative is evaluated based on probability of the hazard, probability of vulnerability and consequence to determine the reduced damage that each alternative presents. The approach includes any monetary and non-monetary benefits that can quantified for each of the alternatives. Non-quantifiable benefits are evaluated based on the relative importance of each alternative to the criteria used to determine how well the alternative meets the goals and objectives of the site/facility. Then, a life cycle cost analysis should be conducted for the baseline and alternatives. Finally, the results of the life cycle analysis should be presented in a decision matrix with cost, net present value, benefit/cost ratios, and any non-monetary criteria ranked to show how well the alternatives met the criteria, weighted with the decision maker’s weights and the results presented.
54 ENVIRONMENTAL SCIENCES↗
Valuing Ecosystems in Equitable Energy Transition Planning
In this report we explore three areas of research and practice needed to scale clean energy sustainably: 1) advancing the predictive science to quantify positive and negative outcomes of energy development for the wellbeing of communities, environments, and disadvantaged groups; 2) scenario design using this science to shape renewable energy solutions for nation-wide decarbonization while delivering tangible, local benefits; and 3) participatory science-policy processes to understand what people want for the places where they live and work and how incorporating renewable energy can help or hinder their goals. Together these three components – quantifying social-ecological values, scenario design, and participatory processes – form the basis for a framework for valuing ecosystems to inform a more equitable energy transition.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Decomposing sources of value for electricity and negative emissions technologies in net-zero power systems
Deep decarbonization of the US power system would require rapid deployment of variable renewable energy (VRE) resources, which are projected to provide a substantial share of electricity generation at the time of net-zero emissions. However, the exact share of generation met by VRE and the roles of other technologies in supplying key electricity services—energy and firm capacity—remain uncertain. This study employs a detailed model of the US power sector to decompose the provision and value of electricity services, including negative emissions, by technology across a range of deep decarbonization scenarios. Results indicate that while technology deployment and the share of services provided by each technology vary significantly depending on future technological and market conditions, the value composition and future roles of individual technologies remain consistent. These findings offer guidance for research and development priorities and provide insights to inform electricity policy and planning.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Measurement Uncertainty in One-of-a-kind Experiments
A golden standard in science is to repeat an experimental measurement multiple times and calculate the measured value with experimental uncertainty by following well developed statistical procedures. For various reasons – cost, technical difficulty, international treaties, ethics of dealing with human or animal subjects, ecology - many important experiments and observations can not be repeated. Astronomy, earthquakes, hurricanes produce data from one-of-a-kind events. When information is not available in any other way, it should not be dismissed as qualitative, anecdotal evidence only. Analyzed in a mathematically rigorous way, it produces quantitative experimental data. Analysis of data from one-of-a-kind event differs from analysis of repeated experiments’ data. For repeated experiments, the experimental error includes a range of true values generated by repetitions of the experiment, and measurement uncertainty caused by detectors. They are independent. Repetitions of any experiment, as similar as achievable, always have built-in differences resulting in a range of the true values rather than in a single value. Measurement uncertainty depends on the measurement system only. Digital measurements have very small uncertainty, frequently smaller than the range of true experimental values resulting from built-in differences in the experiment repetitions. When data from one–of–a kind experiment are analyzed, only the measurement uncertainty can be reported.
42 ENGINEERING↗
Seeing through noise in power laws
Despite widespread claims of power laws across the natural and social sciences, evidence in data is often equivocal. Modern data and statistical methods reject even classic power laws such as Pareto’s law of wealth and the Gutenberg–Richter law for earthquake magnitudes. We show that the maximum-likelihood estimators and Kolmogorov–Smirnov (K-S) statistics in widespread use are unexpectedly sensitive to ubiquitous errors in data such as measurement noise, quantization noise, heaping and censorship of small values. This sensitivity causes spurious rejection of power laws and biases parameter estimates even in arbitrarily large samples, which explains inconsistencies between theory and data. We show that logarithmic binning by powers of λ > 1 attenuates these errors in a manner analogous to noise averaging in normal statistics and that λ thereby tunes a trade-off between accuracy and precision in estimation. Binning also removes potentially misleading within-scale information while preserving information about the shape of a distribution over powers of λ, and we show that some amount of binning can improve sensitivity and specificity of K-S tests without any cost, while more extreme binning tunes a trade-off between sensitivity and specificity. We therefore advocate logarithmic binning as a simple essential step in power-law inference.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Moving from residual lignocellulosic biomass into high–value products: Outcomes from a long–term international cooperation
Major progress in the bioprocessing of lignocellulose to fuels and value-added chemicals has created the possibility of a low carbon-footprint economy. However, the current complexity and associated costs of lignocellulose conversion result in a higher price for ethanol than for fossil fuels. The cost of cellulosic ethanol production will be lowered by further progress in development of biorefinery technology that produces both ethanol and high-value chemicals with bio-based products that are beginning to penetrate consumer markets in the USA, Brazil, and worldwide. The cost-effectiveness of low carbon-footprint bioproducts will benefit from advances in supplying large amounts of biomass solids to the biorefinery. We describe here outcomes from a successful long-term international cooperation between the Laboratory of Renewable Resources Engineering (LORRE) at Purdue University in the United States and Brazil's Agricultural Research Corporation (EMBRAPA) and Federal University of Sâo Carlos (UFSCar), which has contributed practical pathways to enhance the biorefinery concept. Furthermore, this paper gives an overview of developments that address fundamental knowledge of lignocellulosic biomass pretreatment hydrolysis under optimized operational conditions and bioreactor configurations, and the science and engineering that contributes to the effective production of fuel and ethanol and value-added products from biomass.
09 BIOMASS FUELS↗