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The economic value of remote sensing of earth resources from space: An ERTS overview and the value of continuity of service. Volume 7: Nonreplenishable natural resources: Minerals, fossil fuels and geothermal energy sources

The application of remotely-sensed information to the mineral, fossil fuel, and geothermal energy extraction industry is investigated. Public and private cost savings are documented in geologic mapping activities. Benefits and capabilities accruing to the ERS system are assessed. It is shown that remote sensing aids in resource extraction, as well as the monitoring of several dynamic phenomena, including disturbed lands, reclamation, erosion, glaciation, and volcanic and seismic activity.

Lietzke, K. R.↗

The economic value of remote sensing of earth resources from space: An ERTS overview and the value of continuity of service. Volume 9: Oceans

The impact of remote sensing upon marine activities and oceanography is presented. The present capabilities of the current Earth Resources Technology Satellite (ERTS-1), as demonstrated by the principal investigators are discussed. Cost savings benefits are quantified in the area of nautical and hygrographic mapping and charting. Benefits are found in aiding coastal zone management and in the fields of weather (marine) prediction, fishery harvesting and management, and potential uses for ocean vegetation. Difficulties in quantification are explained, the primary factor being that remotely sensed information will be of greater benefit as input to forecasting models which have not yet been constructed.

Lietzke, K. R.↗

The economic value of remote sensing of earth resources from space: An ERTS overview and the value of continuity of service. Volume 10: Industry

The economic benefits of an ERS system in the area of industrial resources are discussed. Contributions of ERTS imagery to the improvement of shipping routes, detection of previously unknown and potentially active faults in construction areas, and monitoring industrial pollution are described. Due to lack of economic research concerning the subject of ERS applications in this resource area the benefit estimations reported are regarded as tentative and preliminary.

Lietzke, K. R.↗

Organic S13C values vary slightly with salinity in microbial mats at Guerrero Negro, Baja California Sur, Mexico: Implications for stromatolite S13C values

Stromatolites, layered sedimentary rock structures produced by communities of microorganisms, constitute the most abundant early evidence of life on Earth. Microbial mats, which are found most frequently in hypersaline marine or hot spring environments, serve as useful modern analogs of stromatolitic communities. Biochemical studies of mats were conducted to assist in the interpretations of stromatolites. The data suggest that salinity effects are insufficient by themselves to cause the C-13 differences observed betwwen Precambrain stromatolites and modern microbial mats.

Desmarais, D. J.↗

Image quality and diagnostic accuracy of complex-averaged high b value images in diffusion-weighted MRI of prostate cancer

Purpose: To evaluate the impact of complex-averaging on image quality (IQ) and diagnostic accuracy of acquired and calculated high b value (aHBV, cHBV) images in diffusion-weighted prostate MRI. Materials and methods: This retrospective study included 84 patients who underwent multiparametric prostate MRI at 3 Tesla without endorectal coil. DWIs were acquired at three different b values which included two lower b values (b = 50,900 s/mm{sup 2}) and one higher b value (aHBV at 2000 s/mm{sup 2}). The acquired data were postprocessed to generate two different types of trace-weighted images—using conventional magnitude-averaging and complex-averaging. Using lower b values (b = 50,900 s/mm{sup 2}) from both conventional and complex-averaged image sets, cHBV images (b = 2000 s/mm{sup 2}) and ADC maps were derived. All image sets were reviewed by two radiologists in different reading sessions to assess image quality and PIRADS. The diagnostic accuracy of different image sets for the detection of prostate lesions was performed by correlating PIRADS and Gleason scores. Results: Complex-averaging did not impact ADC values of the prostate lesions compared to magnitude-averaging (P = 0.08). Complex-averaging improved image quality of acquired high b value and calculated high b value images (P < 0.0001). Complex-averaging also improved the level of confidence (LOC) of the acquired high b value for both readers (P < 0.0001, P < 0.05), but only for reader A in calculated high b value (P < 0.0001). The image quality of calculated high b value images was not significantly different than acquired high b value images. The dataset combining complex-averaging and calculated high b value provided the highest diagnostic accuracy (but not statistically significant) for detection of the significant prostate lesion compared to the magnitude-averaged acquired high b value (79.55% vs. 72.73%; P = 0.317). The mean acquisition time for b = 2000 s/mm{sup 2} sequence (aHBV) was 6 min 30 s (± 1 min 16 s) out of a total of 28 min 31 s (± 4 min 26 s) for the entire mp-MRI protocol (approximately 25% of total scan time). Conclusion: Complex-averaging provides better image quality and level of confidence without significant impact on ADC values and diagnostic accuracy for detection of the significant prostate lesions . The calculated high b value images are also comparable to (and can substitute) the acquired high b value images which can help in reducing the imaging time.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A Review of Value of Solar Studies In Theory and In Practice

This brief summarizes a collection of state- and utility-commissioned value-of-solar (VoS) studies and related literature, with a focus on who commissioned the study, which value and cost categories were discussed and/or quantified, and the methods used. Our objective is to compile information on prior VoS studies to inform state regulators and other stakeholders that may pursue related studies or integrate findings into rate design. The brief is organized into three parts: 1) an introduction to distributed solar photovoltaic (DPV) compensation; 2) a review of theoretical research on VoS; and 3) a review of VoS studies. The vast majority of VoS studies have served an informational role of quantifying the net benefits of PV. Three studies were commissioned in states or utility service territories that subsequently implemented VoS tariffs in California, New York, and Austin, Texas. When applied as a tariff, VoS aims to compensate PV output as efficiently as possible by doing so at rates that reflect the marginal benefits and costs of PV through value and cost categories that may vary temporally and/or geographically. This could lead to higher compensation in locations and times where more PV output is more valuable and consequently drive adoption in those locations to provide more societal benefits. Value and cost factors can be broadly grouped into five categories: generation, transmission, distribution, other utility, and other social categories. Those conducting VoS studies must weigh various tradeoffs when deciding which categories to include and quantify. Tradeoffs include prioritizing values based on their magnitude of value or cost impact, as well as taking into account the feasibility of data collection and accurate quantification. Values of higher magnitude and estimation feasibility are quantified in the majority of studies, including the earliest of studies conducted in the 2000s and 2010s. Additionally, some values of higher magnitude but low feasibility in the earliest of studies have become quantifiable in recent years. There are some values with low average system-wide levels but very high magnitude in specific locations or hours. The value magnitude in some cases can be tied to DPV penetration with low value in areas with little congestion and/or low penetration and vice versa. In these cases, values that are easier to quantify are often incorporated, while those that are more difficult are often addressed via a placeholder value. The placeholder value is paired with a discussion around data needs and methods to improve future estimates, as well as a conversation about when these value categories may increase in magnitude and necessitate more rigorous quantification. This brief summarizes findings from two meta-analyses of VoS studies that took place between 2005 and 2018, as well as findings from four additional studies published from 2018 to 2023. Table ES-1 summarizes the various value and cost categories included in each respective study and whether they were quantified, discussed, or omitted. Values such as avoided energy, capacity, transmission capacity, line losses, and avoided environmental costs are quantified in every study. Some categories were deemed harder to quantify and less impactful at the time of the study, so they were discussed but not quantified (e.g., ancillary services). Other categories, including many at the distribution level, were very locationally and/or temporally specific and dependent on high DPV penetration. These were sometimes quantified and at other times discussed. Notably, when it came to utility costs, integration costs were discussed in all cases, though they were deemed to have a small impact. Other utility costs were omitted for the most part; however, the utility-commissioned study (by NorthWestern Energy in Montana) included both lost utility revenue and programmatic/administrative cost categories. While there are some similarities across studies, each had fairly unique methods that are detailed in the body of this brief.

14 SOLAR ENERGY↗

Grid Service Values of Generic Marginal Building Flexibility in Modeled 2030 U.S. Power Systems

The datasets include the capacity, energy, and ancillary service values of a marginal kilowatt-hour (kWh) of generic, daily, shiftable building flexibility as a presumed market entrant in the 2030 U.S. power systems. The results should be interpreted along with the caveats listed in "Valuation of Building Flexibility: Grid Service Value for Initial Market Entrants in Projected 2030 United States Power Systems", which also documents the methods used for the study. The factors examined in the study include: grid scenario, region, original usage hour in the day (local time), and building flexibility parameters - efficiency, dissipation, and shifting window include max pre-shift and max post-shift. Filenames in the datasets: The filenames contain information on the grid scenario, and the building flexibility efficiency and dissipation. For example: MidCase_2030_efficiency1.25_dissipation0.05_value.csv contains all results under Mid RE 2020, efficiency = 1.25, and dissipation = 0.05. * MidCase = Mid RE Each .csv file contains: region: The location of the building flexibility, aligned with U.S. Energy Information Administration (EIA) National Energy Modeling System (NEMS) Electricity Market Module regions. max_pre_shift: Part of building flexibility shifting window parameter, indicates the max number of hours the building flexibility can shift earlier. max_post_shift: Part of building flexibility shifting window parameter, indicates the max number of hours the building flexibility can shift later. local_datetime: Original datetime of 1kWh of building energy consumption. local_orig_h: Original usage hour (1-24) of building energy consumption, ignores daylight saving. local_shift_to: The datetime to when building energy consumption shifts, if shifting happens. If no shifting occurs, this cell is left blank. energy: Net energy value of energy shifting. capacity: Net capacity value of energy shifting. shifting_value: Net energy plus capacity value of energy shifting. spin: Spin reserve value at the original datetime of consumption. flex: Flexible reserve value at the original datetime of consumption. reg: Regulation reserve value at the original datetime of consumption. total_profit: Assuming the building flexibility is capable of providing energy, capacity, and ancillary services, total profit is the maximum value of energy shifting value, spin reserve value, flexible reserve value, and regulation reserve value - one of the four choices at any given hour - because we do not allow its value to be double-counted.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hydropower Value Drivers

Conventional hydro resources generate the majority of their value by providing energy under most conditions, but the relative fraction of value generated by providing ancillary services and capacity increases with increasing penetration of resources with zero fuel costs. Pumped storage hydropower resources generate the majority of their value by providing capacity under most conditions, but the relative fraction of value generated by providing energy increases with increasing penetration of resources with zero fuel costs. The total value of conventional hydropower generally decreases in systems with increasing penetration of resources with zero fuel costs; this is largely due to the associated decrease in average energy prices. The total value of pumped storage generally increases in systems with increasing penetration of resources with zero fuel costs, largely due to opportunities to operate in pumping mode when energy prices are low or even negative. Energy storage representation must be enhanced to ensure that models accurately capture system value streams for these resources. Current power system models have a limited ability to capture the price dynamics of ancillary services, and it is still challenging to assess the role and magnitude of ancillary service value streams in future systems. Power systems are currently in a state of rapid and dramatic evolution due to a number of different factors, including the increasing penetration of variable renewable energy (VRE) sources, such as wind and solar, and battery energy storage systems (BESS). This evolution will change the way power systems are fundamentally planned and operated. Some of these changes may be incremental, while others may be more significant, but the result will likely be parallel evolution in the definition and requirement of different grid services and therefore a subsequent shift in their relative values. This report presents a framework developed to identify such system value drivers and quantify their relative impact on several different value streams, with a specific focus on implications for conventional hydropower and pumped storage hydropower (PSH) resources. This value drivers framework (VDF) encompasses five core analytical steps: 1. Identify potential drivers and develop scenarios, 2. Execute production cost models, 3. Calibrate prices, 4. Optimize hydropower operations, and 5. Quantify value drivers.

13 HYDRO ENERGY↗

Stable carbon isotope values of syndepositional carbonate spherules and micrite record spatial and temporal changes in photosynthesis intensity

Marine and lacustrine carbonate minerals preserve carbon cycle information, and their stable carbon isotope values (δ 13 C) are frequently used to infer and reconstruct paleoenvironmental changes. However, multiple processes can influence the δ 13 C values of bulk carbonates, confounding the interpretation of these values in terms of conditions at the time of mineral precipitation. Co-existing carbonate forms may represent different environmental conditions, yet few studies have analyzed δ 13 C values of syndepositional carbonate grains of varying morphologies to investigate their origins. Here, we combine stable isotope analyses, metagenomics, and geochemical modeling to interpret δ 13 C values of syndepositional carbonate spherules (>500 μm) and fine-grained micrite (<63 μm) from a ~1600-year-long sediment record of a hypersaline lake located on the coral atoll of Kiritimati, Republic of Kiribati (1.9°N, 157.4°W). Petrographic, mineralogic, and stable isotope results suggest that both carbonate fractions precipitate in situ with minor diagenetic alterations. The δ 13 C values of spherules are high compared to the syndepositional micrite and cannot be explained by mineral differences or external perturbations, suggesting a role for local biological processes. We use geochemical modeling to test the hypothesis that the spherules form in the surface microbial mat during peak diurnal photosynthesis when the δ 13 C value of dissolved inorganic carbon is elevated. In contrast, we hypothesize that the micrite may precipitate more continuously in the water as well as in sub-surface, heterotrophic layers of the microbial mat. Both metagenome and geochemical model results support a critical role for photosynthesis in influencing carbonate δ 13 C values. The down-core spherule–micrite offset in δ 13 C values also aligns with total organic carbon values, suggesting that the difference in the δ13C values of spherules and micrite may be a more robust, inorganic indicator of variability in productivity and local biological processes through time than the δ 13 C values of individual carbonate forms.

59 BASIC BIOLOGICAL SCIENCES↗

GPS FOM Chimney Analysis using Generalized Extreme Value Distribution

Many a time an objective of a statistical analysis is to estimate a limit value like 3-sigma 95% confidence upper limit from a data sample. The generalized Extreme Value Distribution method can be profitably employed in many situations for such an estimate. . .. It is well known that according to the Central Limit theorem the mean value of a large data set is normally distributed irrespective of the distribution of the data from which the mean value is derived. In a somewhat similar fashion it is observed that many times the extreme value of a data set has a distribution that can be formulated with a Generalized Distribution. In space shuttle entry with 3-string GPS navigation the Figure Of Merit (FOM) value gives a measure of GPS navigated state accuracy. A GPS navigated state with FOM of 6 or higher is deemed unacceptable and is said to form a FOM 6 or higher chimney. A FOM chimney is a period of time during which the FOM value stays higher than 5. A longer period of FOM of value 6 or higher causes navigated state to accumulate more error for a lack of state update. For an acceptable landing it is imperative that the state error remains low and hence at low altitude during entry GPS data of FOM greater than 5 must not last more than 138 seconds. I To test the GPS performAnce many entry test cases were simulated at the Avionics Development Laboratory. Only high value FoM chimneys are consequential. The extreme value statistical technique is applied to analyze high value FOM chimneys. The Maximum likelihood method is used to determine parameters that characterize the GEV distribution, and then the limit value statistics are estimated.

Ott, Rick↗

Redefining fuel heating value for engines: Accounting for heat of vaporization

Defining a fuel's heating value (i.e., energy content) is fundamental for calculating engine efficiency and for life cycle analysis comparisons between different fuels. Traditional definitions of lower heating value and higher heating value account for the effect of water vapor versus liquid water in the exhaust, which is important when the fuel is used in a furnace or boiler. In an engine, it is equally important to properly account for the energy required to vaporize liquid fuel. Heat of vaporization has a small effect for common hydrocarbon fuels, typically less than 1% of lower heating value, but the effect is much larger for other important fuels such as ethanol (3.4% of lower heating value) and methanol (5.9% of lower heating value). This paper defines a new type of fuel heating value that more accurately reflects the useful fuel energy content for engines. Vaporized heating value is defined as the heating value when starting with a vaporized fuel instead of a liquid fuel. It can be calculated by adding the fuel's heat of vaporization to the traditional lower heating value. This paper illustrates the rationale and benefits of using vaporized heating value using data from the literature.

09 BIOMASS FUELS↗

Applying the Transactive Systems Business Value Model to IRP

As part of the Transactive Systems Program at Pacific Northwest National Laboratory, a value modeling system was developed to support the evaluation of transactive systems. The technique is general enough to be applied outside transactive systems and to demonstrate this capability, a project was undertaken to use this value modeling technique as a means for modeling the valuation process undertaken by vertically integrated utilities when undergoing integrated resource planning (IRP). IRP is the process by which vertically integrated utilities (those that both serve customers directly as well as manage and run generation assets to do so) regularly go through to demonstrate to their regulators that they have a plan to meet the expected future load of their customers in a least cost and compliant manner. Traditionally this has been primarily an issue of how many and of which types of power plants to build but increasingly has included alternative measures such as demand response programs. Increasingly, environmental regulations play a significant role in both determine what types of power plants can be built under current regulations as well as what retrofits or upgrades need to be made to existing plants to allow them to continue to operate. Two use-case diagrams were constructed, one showing the showing the process by which IRP is carried out and another showing how a vertically integrated utility procures the resources it requires to meet load now and in the future. These diagrams help clarify the difference and provide a high-level outline of the two processes. A class diagram was constructed to clearly define the types of actors that would be considered in this model and the relationships between them. This diagram tacitly indicates which types of actors are and are not included in the model which provides significant guidance in defining the scope of the model. The relationship between the classes/actors provides further indication of what areas of the model have higher levels of detail and by implication bear more significance in modeling the system. Using the classes/actors defined in the class diagram, a business value diagram was constructed that defines the key value streams exchanged between the actors. This diagram provides a clear expression of the business case of the vertically integrated utility and who its counterparties are during the process of meeting load. These value streams have not only to do with meeting the load but doing so in a manner that meets environmental regulations. Increasingly, IRPs have three key metrics to evaluate a given plant to meet load: net present value of revenue required, emissions, and renewable energy credits. From this business value diagram, more detailed activity diagrams were formed that focus on a few of the key value stream exchanges, showing the process by which each party accrues value. These diagrams provide insight into the timing and sequence of the interactions in a way that the business value diagrams did not. The transactive value model was found to be highly compatible with IRP and provided a clear, simple model of the analysis done during IRP and key metrics driving IRP decisions. In particular it highlighted a few key items that may or may not have been as clear prior to the development of the model. Specifically, the role of the environmental regulations has become increasingly important and two of the three key metrics by which IRPs are typically evaluated are environmentally focused. Additionally, though generally not acknowledged, the role of the investor was included in this model as they are an essential source of capital in building new power plants and cannot be ignored when defining the business case of the vertically integrated utility.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Time-varying value of electric energy efficiency

Electric energy efficiency resources save energy and may reduce peak demand. Historically, quantification of energy efficiency benefits has largely focused on the economic value of energy savings during the first year and lifetime of the installed measures. Due in part to the lack of publicly available research on end-use load shapes (i.e., the hourly or seasonal timing of electricity savings) and energy savings shapes, consideration of the impact of energy efficiency on peak demand reduction (i.e., capacity savings) has been more limited. End-use load research and the hourly valuation of efficiency savings are used for a variety of electricity planning functions, including load forecasting, demand-side management and evaluation, capacity and demand response planning, long-term resource planning, renewable energy integration, assessing potential grid modernization investments, establishing rates and pricing, and customer service. This study reviews existing literature on the time-varying value of energy efficiency savings, provides examples in four geographically diverse locations of how consideration of the time-varying value of efficiency savings impacts the calculation of power system benefits, and identifies future research needs to enhance the consideration of the time-varying value of energy efficiency in cost-effectiveness screening analysis. Findings from this study include: -The time-varying value of individual energy efficiency measures varies across the locations studied because of the physical and operational characteristics of the individual utility system (e.g., summer or winter peaking, load factor, reserve margin) as well as the time periods during which savings from measures occur. -Across the four locations studied, some of the largest capacity benefits from energy efficiency are derived from the deferral of transmission and distribution system infrastructure upgrades. However, the deferred cost of such upgrades also exhibited the greatest range in value of all the components of avoided costs across the locations studied. -Of the five energy efficiency measures studied, those targeting residential air conditioning in summer-peaking electric systems have the most significant added value when the total time-varying value is considered. -The increased use of rooftop solar systems, storage, and demand response, and the addition of electric vehicles and other major new electricity-consuming end uses are anticipated to significantly alter the load shape of many utility systems in the future. Data used to estimate the impact of energy efficiency measures on electric system peak demands will need to be updated periodically to accurately reflect the value of savings as system load shapes change. -Publicly available components of electric system costs avoided through energy efficiency are not uniform across states and utilities. Inclusion or exclusion of these components and differences in their value affect estimates of the time-varying value of energy efficiency. -Publicly available data on end-use load and energy savings shapes are limited, are concentrated regionally, and should be expanded.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Analytical Examination of the Relationship between Fuel Properties, Engine Efficiency, and R Factor Values

The variability in gasoline energy content, though most frequently not a consumer concern, is an issue of concern for vehicle manufacturers in demonstrating compliance with regulatory requirements. Advancements in both vehicle technology, test methodology, and fuel formulations have increased the level of visibility and concern with regard to the energy content of fuels used for regulatory testing. The R factor was introduced into fuel economy calculations for vehicle certification in the late 1980s as a means of addressing batch-to-batch variations in the heating value of certification fuels and the resulting variations in fuel economy results. While previous studies have investigated values of the R factor for modern vehicles through experimentation, subsequent engine studies have made clear that it is difficult to distinguish between the confounding factors that influence engine efficiency when R is being studied experimentally. The proposed study focuses on an analytical approach to examining the heating value effects so that R values can be studied without the influence of confounding effects of other fuel properties. Data previously published for a 1.6-liter naturally-aspirated engine are used as a case study to explore the relationship between fuel properties, engine efficiency, and R factor values. The results demonstrate that engine efficiency does vary as a result of differences in heating value among fuels, although other factors that are variant among fuels also impact efficiency. R factor values depend not only on the difference in heating value between two fuels, but also on the directionality of the change and on engine operating loads. The latter is integral because the reference engine efficiency point is itself a function of the engine operating condition. R factor values asymptotically approach unity as engine operating load increases. Increasing engine efficiency causes R values for a given test fuel to increase. A method is presented for which the test data from only one fuel is required to establish R factor values for individual vehicles and test cycles. An alternative method of establishing Indolene fuel economy equivalency for certification tests is also discussed.

33 ADVANCED PROPULSION SYSTEMS↗

Project developer options to enhance the value of solar electricity as solar and storage penetrations increase

Increasing the penetration of photovoltaics (PV) reduces the marginal grid value of PV electricity. The declining grid value of PV with higher penetration could limit the technology's economic attractiveness and future demand. Various strategies have been proposed for preserving this value. Using a consistent framework, we analyze the net value (accounting for both cost and grid value) of more than ten strategies in the United States. Here, grid value is estimated from coincident wholesale power market prices and PV generation using observed historical prices or modeled future prices with up to 30% PV penetration. We find that established and emerging strategies designed to shift the timing of standalone PV generation at the expense of total generation—including orienting monofacial PV modules west or bifacial modules vertically—result in minor net-value benefits or penalties. Adding energy storage to such systems magnifies the net-value loss, because configurations that change the timing of PV production become redundant when the energy-shifting capabilities of storage are added. The largest net-value gains come from strategies that maximize generation (solar tracking plus oversized PV arrays) in conjunction with storage, especially at high PV penetrations. PV systems are long-lived assets. Our results suggest that efforts to promote generation-maximizing strategies today may yield increasing net-value benefits as PV and storage deployments continue to accelerate in the United States over the coming decades.

14 SOLAR ENERGY↗

One-bond 13 C– 13 C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state 13 C NMR and X-ray crystallography

Methyl aldohexopyranosides were 13 C-labeled at contiguous carbons, crystallized, and studied by single-crystal X-ray crystallography and solid-state 13 C nuclear magnetic resonance (NMR) spectroscopy to examine the degree to which density functional theory (DFT) can calculate one-bond 13C–13C spin-coupling constants ( 1 J CC ) in saccharides with sufficient accuracy to permit their use in MA'AT analysis, a newly-reported hybrid DFT/NMR method that provides probability distributions of molecular torsion angles in solution (Zhang et al., J. Phys. Chem. B, 2017, 121, 3042–3058; Meredith et al., J. Chem. Inf. Model., 2022, 62, 3135–3141). Experimental 1 J CC values in crystalline samples of the doubly 13 C-labeled compounds were measured by solid-state 13 C NMR and compared to those calculated from five different DFT models: (1) 1 J CC values calculated from single structures identical to those observed in crystalline samples by X-ray crystallography (all atom refinement); (2) 1 J CC values calculated from the single structures in (1) but after Hirshfeld atom refinement (HAR); (3) 1 J CC values calculated from the single structures in (1) after DFT-optimization of hydrogen atoms only; and (4 and 5) 1 J CC values calculated in rotamers of torsion angle θ 2 (C1–C2–O2–O2H) or ω(C4–C5–C6–O6) from which either specific or generalized parameterized equations were obtained and used to calculate 1 J CC values in the specific θ 2 or ω rotamers observed in crystalline samples. Good qualitative agreement was observed between calculated 1 J CC values and those measured by solid-state 13 C NMR regardless of the DFT model, but in no cases were calculated 1 J CC values quantitative, differing (over-estimated) on average by 4–5% from experimental values. These findings, and those reported recently from solution NMR studies (Tetrault et al., J. Phys. Chem. B 2022, 126, 9506–9515), indicate that improvements in DFT calculations are needed before calculated 1 J CC values can be used directly as reliable constraints in MA'AT analyses of saccharides in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DeepDist: real-value inter-residue distance prediction with deep residual convolutional network

Abstract Background Driven by deep learning, inter-residue contact/distance prediction has been significantly improved and substantially enhanced ab initio protein structure prediction. Currently, most of the distance prediction methods classify inter-residue distances into multiple distance intervals instead of directly predicting real-value distances. The output of the former has to be converted into real-value distances to be used in tertiary structure prediction. Results To explore the potentials of predicting real-value inter-residue distances, we develop a multi-task deep learning distance predictor (DeepDist) based on new residual convolutional network architectures to simultaneously predict real-value inter-residue distances and classify them into multiple distance intervals. Tested on 43 CASP13 hard domains, DeepDist achieves comparable performance in real-value distance prediction and multi-class distance prediction. The average mean square error (MSE) of DeepDist’s real-value distance prediction is 0.896 Å 2 when filtering out the predicted distance ≥ 16 Å, which is lower than 1.003 Å 2 of DeepDist’s multi-class distance prediction. When distance predictions are converted into contact predictions at 8 Å threshold (the standard threshold in the field), the precision of top L/5 and L/2 contact predictions of DeepDist’s multi-class distance prediction is 79.3% and 66.1%, respectively, higher than 78.6% and 64.5% of its real-value distance prediction and the best results in the CASP13 experiment. Conclusions DeepDist can predict inter-residue distances well and improve binary contact prediction over the existing state-of-the-art methods. Moreover, the predicted real-value distances can be directly used to reconstruct protein tertiary structures better than multi-class distance predictions due to the lower MSE. Finally, we demonstrate that predicting the real-value distance map and multi-class distance map at the same time performs better than predicting real-value distances alone.

59 BASIC BIOLOGICAL SCIENCES↗

Low-Temperature Plasma Treatment for Enhanced Recovery of Highly Valued Critical REEs from Coal (Final Report)

The principle objective of this project was to develop a novel process flowsheet using low-temperature plasma treatment (LTP) integrated with conventional hydrometallurgical processes to recover rare earth elements (REEs), especially highly valued REEs (i.e. scandium and critical REEs), from coal and coal byproducts. LTP treatment was used to pretreat the solid feed material prior to leaching in an effort to improve the leaching characteristics of the REEs and potentially reduce acid consumption. Initially, a detailed experimental program was performed on a laboratory LTP furnace to identify a set of process parameter values to be used for assessing the enhanced leaching performance achieved on four specific gravity fractions of West Kentucky No. 13 and Fire Clay coarse coal refuse materials. High-temperature oxidation (HTO)) was also evaluated as a means for improving REE leachability on the same fractions of both coal sources. The lixiviants used to assess leachability improvements included: i) untreated water, ii) 0.1 M ammonium sulfate solution and iii) 1.2 M sulfuric acid solution at a temperature of 75°C. The laboratory data was used to develop multiple process flow sheets using HTO only to produce a rare earth oxide mix concentrate or utilizing both LTP and HTO treatment processes to generate a high purity heavy REO mix concentrate and a light REO mix concentrate. A techno-economic analysis was performed on each circuit. Low-temperature plasma oxidation was found to enhance REE leaching characteristics for all specific gravity (SG) fractions of the West Kentucky No. 13 coarse refuse material. The leaching recovery improvement was preferentially achieved for the heavy REEs with higher values obtained when treating the lower density fraction material. For example, the leaching recovery for the heavy REEs in the untreated 1.6 SG Float fraction material was 8% in a 0.1 M ammonium sulfate solution. After LTP treatment for 32 hours, heavy REE recovery increased to 33%. The corresponding recovery value for the light REEs was 10%. These findings indicate a strong affinity of the heavy REEs with the organic material, which is the component being reduced in content during the LTP treatment. Scanning electron micrographs showed the development of a honeycomb structure with increased LTP treatment with higher surface area as confirmed from BET measurements. Higher surface area promotes improved leaching efficiency due to enhance chemical interactions. When using 1.2 M sulfuric acid, the LTP treatment was found to provide a heavy REE recovery increase from 23% to 53% for the 1.6 SG Float fraction which corresponded to an ash content increase from around 20% to 35%. However, LTP treatment provided no improvement in leaching characteristic for the 2.2 SG sink material in the acid solution, which was likely due to the low organic content. The LTP treatment of the Fire Clay SG fractions provided no improvement in REE leaching characteristic, which may be due to the association with REE minerals such as monazite and REE-associated mineral matter such as clays. High temperature oxidation using temperatures in the range of 600-750OC was found to significantly enhance the leaching characteristics of both the light and heavy REEs for all density fractions in both coarse coal refuse materials. Generally, the increase in light REE recovery for the West Kentucky material was from 15% for the untreated material to 90% for the HTO treated material at 600°C. Recovery values dropped significantly when using temperatures below 600°C and above 750°C. The impact of the excessive temperatures was most likely a result of sintering. For the heavy REEs, HTO significantly improved recovery in the lighter SG fractions, which may be due to an affinity with the organic content. Only limited heavy REE recovery improvement was obtained for the denser SG fractions. Another benefit of HTO is the conversion of calcium-based minerals to a very soluble calcium oxide, which is removable using a mild acid solution, and the conversion of Fe minerals to relatively insoluble minerals such as hematite and magnetite. The pregnant leaching solution produced from the leaching of all SG fractions obtained from both coal sources was treated using two stages of solvent extraction procedurally modeling a rougher-cleaner circuit followed by oxalic acid precipitation. Rare earth oxide products having a purity greater than 97% was produced from nearly all of the SG fractions. A novel process flowsheet was developed based on the selective leaching of heavy REEs that was made possible through LTP treatment of West Kentucky No. 13 coarse refuse followed by salt leaching. In the flowsheet, coal refuse material is ground to a top size of 1mm and then treated by LTP. The treated material is mixed into a 0.1 M ammonium sulfate solution and then filtered to produce a heavy REE enriched pregnant leach solution. The heavy REEs are concentrated by two stages of selective precipitation to produce a heavy REE mix oxalate and then roasted to obtain a heavy REO mix concentrate. The solid residues remaining after salt leaching is dried and then subjected to HTO treatment followed by concentration using selective precipitation and roasting to produce a light REO mix concentrate. An alternative circuit was developed using HTO treatment only to treat 100% of the coarse refuse material followed by selective precipitation and roasting to generate a high purity REO mix product. A techno-economic analysis performed for the treatment of West Kentucky No. 13 and Fire Clay coarse refuse based on a hypothetical 500-tph plant revealed that the net present value for all scenarios was significantly negative. Primary reasons include: i) a substantial decrease in the basket value of the final product relative to the feed and ii) high chemical costs relative to the amount of product generated. The basket value reduction was primarily due to little to no scandium recovery due to poor leaching characteristics when using low acid concentrations as necessitated by the low feed grades. Operating costs were primarily influenced by the chemical costs relative to the kilograms of concentrate produced and feed grade. For the Fire Clay coarse refuse material, the total operating cost was estimated to be $354 per kg of REO produced which was higher than the basket value of the REO product ($276/kg). Approximately 37% of the total cost was the sulfuric acid used during the leaching process. A comparative analysis performed to assess the economic viability of using low-temperature plasma furnaces found that market value enhancement for the generation of both heavy REO and light REO concentrates will be needed in addition to significant technology advancements to reduce the cost of plasma furnaces.

01 COAL, LIGNITE, AND PEAT↗