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At least 577 records · Page 32

Modeling the distribution of the endangered Jemez Mountains salamander (Plethodon neomexicanus) in relation to geology, topography, and climate

The Jemez Mountains salamander (Plethodon neomexicanus; hereafter JMS) is an endangered salamander restricted to the Jemez Mountains in north-central New Mexico, United States. This strictly terrestrial and lungless species requires moist surface conditions for activities such as mating and foraging. Threats to its current habitat include fire suppression and ensuing severe fires, changes in forest composition, habitat fragmentation, and climate change. Forest composition changes resulting from reduced fire frequency and increased tree density suggest that its current aboveground habitat does not mirror its historically successful habitat regime. However, because of its limited habitat area and underground behavior, we hypothesized that geology and topography might play a significant role in the current distribution of the salamander. We modeled the distribution of the JMS using a machine learning algorithm to assess how geology, topography, and climate variables influence its distribution. The best habitat suitability model indicates that geology type and maximum winter temperature (November to March) were most important in predicting the distribution of the salamander (23.5% and 50.3% permutation importance, respectively). Minimum winter temperature was also an important variable (21.4%), suggesting this also plays a role in salamander habitat. Our habitat suitability map reveals low uncertainty in model predictions, and we found slight discrepancies between the designated critical habitat and the most suitable areas for the JMS. Because geological features are important to its distribution, we recommend that geological and topographical data are considered, both during survey design and in the description of localities of JMS records once detected.

59 BASIC BIOLOGICAL SCIENCES↗

Diverging climate response of corn yield and carbon use efficiency across the U.S.

Abstract In this paper, we developed an open-source package to analyze the overall trend and responses of both carbon use efficiency (CUE) and corn yield to climate factors for the contiguous United States. Our algorithm enables automatic retrieval of remote sensing data through the Google Earth Engine (GEE) and U.S. Department of Agriculture (USDA) agricultural production data at the county level through application programming interface (API). Firstly, we integrated satellite products of net primary productivity and gross primary productivity based on the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor, and climatic variables from the European Centre for Medium-Range Weather Forecasts. Secondly, we calculated CUE and commonly used climate metrics. Thirdly, we investigated the spatial heterogeneity of these variables. We applied a random forest algorithm to identify the key climate drivers of CUE and crop yield, and estimated the responses of CUE and yield to climate variability using the spatial moving window regression across the U.S. Our results show that growing degree days (GDD) has the highest predictive power for both CUE and yield, while extreme degree days (EDD) is the least important explanatory variable. Moreover, we observed that in most areas of the U.S., yield increases or stays the same with higher GDD and precipitation. However, CUE decreases with higher GDD in the north and shows more mixed and fragmented interactions in the south. Notably, there are some exceptions where yield is negatively correlated with precipitation in the Missouri and Mississippi River Valleys. As global warming continues, we anticipate a decrease in CUE throughout the vast northern part of the country, despite the possibility of yield remaining stable or increasing.

54 ENVIRONMENTAL SCIENCES↗

Comparing Designed Training Sets to Optimize Multivariate Regression Models for Pr, Nd, and Nitric Acid Using Spectrophotometry

Chemometric regression models were developed for the quantification of praseodymium (Pr, 0–1000 µg/mL), neodymium (Nd, 0–1000 µg/mL), and nitric acid (HNO 3 , 0.1–5 M) using spectrophotometry. Designed calibration sets were composed of 20 samples each: 10 model points and 10 lack-of-fit (LOF) points. The D-optimal designs effectively minimized the number of samples required to build models, and each design resulted in similar prediction performance, suggesting that statistical design of experiments can provide a reliable framework for selecting training set samples in three-variable systems. Partial least squares regression (PLSR) models were validated against a one-factor-at-a-time validation set composed of 125 samples (three variables, five levels). The top PLS-1 models resulted in average percent root mean square error of prediction error values of 3.5%, 1.7%, and 1.2% for Pr(III), Nd(III), and HNO 3 , respectively. Power set augmentations of the model and LOF samples were investigated to optimize the number of training set samples. PLSR models built using just required model points (10) had similar predictive capabilities as models including the LOF points (20) but with fewer samples. The number of validation samples was also varied systematically to learn how many samples are needed to validate regression models. This work addresses long-standing questions in the field of chemometrics to help make this approach amenable to the near-real-time quantification of hazardous species in remote settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ORBIT: Oak Ridge Base Foundation Model for Earth System Predictability

Earth system predictability is challenged by the complexity of environmental dynamics and the multitude of variables involved. Current AI foundation models, although advanced by leveraging large and heterogeneous data, are often constrained by their size and data integration, limiting their effectiveness in addressing the full range of Earth system prediction challenges. To overcome these limitations, we introduce the Oak Ridge Base Foundation Model for Earth System Predictability (ORBIT), an advanced vision transformer model that scales up to 113 billion parameters using a novel hybrid tensor-data orthogonal parallelism technique. As the largest model of its kind, ORBIT surpasses the current climate AI foundation model size by a thousandfold. Performance scaling tests conducted on the Frontier supercomputer have demonstrated that ORBIT achieves 684 petaFLOPS to 1.6 exaFLOPS sustained throughput, with scaling efficiency maintained at 41% to 85% across 49,152 AMD GPUs. These breakthroughs establish new advances in AI-driven climate modeling and demonstrate promise to significantly improve the Earth system predictability.

Wang, Xiao↗

Development of a Full-Scale Connected U-Net for Reflectivity Inpainting in Spaceborne Radar Blind Zones

CloudSat’s Cloud Profiling Radar is a valuable tool for remotely monitoring high-latitude snowfall, but its ability to observe hydrometeor activity near the Earth’s surface is limited by a radar blind zone caused by ground clutter contamination. This study presents the development of a deeply supervised U-Net-style convolutional neural network to predict cold season reflectivity profiles within the blind zone at two Arctic locations. The network learns to predict the presence and intensity of near-surface hydrometeors by coupling latent features encoded in blind zone-aloft clouds with additional context from collocated atmospheric state variables (i.e., temperature, specific humidity, and wind speed). Results show that the U-Net predictions outperform traditional linear extrapolation methods, with low mean absolute error, a 38% higher Sørensen–Dice coefficient, and vertical reflectivity distributions 60% closer to observed values. The U-Net is also able to detect the presence of near-surface cloud with a critical success index (CSI) of 72% and cases of shallow cumuliform snowfall and virga with 18% higher CSI values compared to linear methods. An explainability analysis shows that reflectivity information throughout the scene, especially at cloud edges and at the 1.2-km blind zone threshold, along with atmospheric state variables near the tropopause, are the most significant contributors to model skill. This surface-trained generative inpainting technique has the potential to enhance current and future remote sensing precipitation missions by providing a better understanding of the nonlinear relationship between blind zone reflectivity values and the surrounding atmospheric state.

54 ENVIRONMENTAL SCIENCES↗

Learning-based CO 2 concentration prediction: Application to indoor air quality control using demand-controlled ventilation

There have been increasing concerns over the air quality inside buildings as high levels of bio-effluents can cause nausea, dizziness, headaches, and fatigue to the people working in those spaces. First published in 2004 as Standard 62.1, ASHRAE Standard 62.2-2019 requires highly occupied spaces to implement heating, ventilation, and air conditioning (HVAC) that can dilute contaminants produced by occupants. In this regard, occupant-centric ventilation control has been regarded as an effective practice to maintain a satisfactory indoor air quality (IAQ) when dealing with highly variable occupancy environments. However, few established models in current literature and practice consider dynamic occupancy behavior and adaptive IAQ control. To address this gap, a dynamic indoor CO2 model is constructed using machine learning algorithms to forecast CO2concentrations across a range of forecasting horizons. Herein, we tuned and compared six state-of-the-algorithms—including Support Vector Machine, Ada Boost, Random Forest, Gradient Boosting, Logistic Regression, and Multilayer Perceptron. The algorithms’ performances are validated using CO 2 and historical meteorological data collected from a campus classroom with a variable occupancy rate. Simulation results showed that Multilayer Perceptron can strongly predict the volatile CO 2 behavior and also outperforms other algorithms in terms of accuracy. Furthermore, a control strategy capable of modeling and detecting dynamic patterns of CO 2 level is utilized to modulate the ventilation rate in real-time and also reduce the energy consumption. The proposed controller reduced the HVAC fan’s energy consumption by 51.4% and provide ventilation as needed per the ASHRAE standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Using long‐term data from a whole ecosystem warming experiment to identify best spring and autumn phenology models

Abstract Predicting vegetation phenology in response to changing environmental factors is key in understanding feedbacks between the biosphere and the climate system. Experimental approaches extending the temperature range beyond historic climate variability provide a unique opportunity to identify model structures that are best suited to predicting phenological changes under future climate scenarios. Here, we model spring and autumn phenological transition dates obtained from digital repeat photography in a boreal Picea ‐ Sphagnum bog in response to a gradient of whole ecosystem warming manipulations of up to +9°C, using five years of observational data. In spring, seven equally best‐performing models for Larix utilized the accumulation of growing degree days as a common driver for temperature forcing. For Picea , the best two models were sequential models requiring winter chilling before spring forcing temperature is accumulated. In shrub, parallel models with chilling and forcing requirements occurring simultaneously were identified as the best models. Autumn models were substantially improved when a CO 2 parameter was included. Overall, the combination of experimental manipulations and multiple years of observations combined with variation in weather provided the framework to rule out a large number of candidate models and to identify best spring and autumn models for each plant functional type.

Schädel, Christina↗

Understanding Predictability of Daily Southeast U.S. Precipitation Using Explainable Machine Learning

Abstract We investigate the predictability of the sign of daily southeastern U.S. (SEUS) precipitation anomalies associated with simultaneous predictors of large-scale climate variability using machine learning models. Models using index-based climate predictors and gridded fields of large-scale circulation as predictors are utilized. Logistic regression (LR) and fully connected neural networks using indices of climate phenomena as predictors produce neither accurate nor reliable predictions, indicating that the indices themselves are not good predictors. Using gridded fields as predictors, an LR and convolutional neural network (CNN) are more accurate than the index-based models. However, only the CNN can produce reliable predictions that can be used to identify forecasts of opportunity. Using explainable machine learning we identify which variables and grid points of the input fields are most relevant for confident and correct predictions in the CNN. Our results show that the local circulation is most important as represented by maximum relevance of 850-hPa geopotential heights and zonal winds to making skillful, high-probability predictions. Corresponding composite anomalies identify connections with El Niño–Southern Oscillation during winter and the Atlantic multidecadal oscillation and North Atlantic subtropical high during summer.

Pegion, Kathy↗

Heuristic Computational Model for Predicting Lignin Solubility in Tailored Organic Solvents

Lignin is a random heteropolymer that has been extensively studied as a renewable source of aromatic precursors for high-value chemicals, biofuels, and bioplastics. A key challenge in lignin valorization is the structural and compositional heterogeneity of lignin feedstocks. Solvent-based approaches are commonly used to fractionate lignin to reduce this heterogeneity, but solvent selection can be challenging due to variability in lignin composition. In this work, we developed computational methods to predict good and poor organic solvents as a function of lignin composition. We analyzed 28 different linear pentamer structures, 18 from known libraries and 10 hypothetical polymers, and calculated their activity coefficients in 50 different organic solvents by using the conductor-like screening model for realistic solvents. We used these data to train a regression model that enabled the extensive investigation of the impact of solvent and monolignol compositions on predicted lignin solubility. The exhaustive exploration of solubility trends using model predictions revealed sets of solvents, identified using Kamlet–Taft parameters, that are predicted to promote lignin dissolution regardless of lignin composition. We further identified solvents expected to selectively isolate lignin fractions enriched in certain subunits. Furthermore, these results establish heuristic guidelines for solvent selection that can be used to tailor fractionation processes for lignin feedstocks of distinct composition or to design new processes that isolate fractions with higher proportions of selected subunits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geometric and Material Variability Influences Stress States Relevant to Coastal Permafrost Bluff Failure

Scientific knowledge and engineering tools for predicting coastal erosion are largely confined to temperate climate zones that are dominated by non-cohesive sediments. The pattern of erosion exhibited by the ice-bonded permafrost bluffs in Arctic Alaska, however, is not well-explained by these tools. Investigation of the oceanographic, thermal, and mechanical processes that are relevant to permafrost bluff failure along Arctic coastlines is needed. We conducted physics-based numerical simulations of mechanical response that focus on the impact of geometric and material variability on permafrost bluff stress states for a coastal setting in Arctic Alaska that is prone to toppling mode block failure. Our three-dimensional geomechanical boundary-value problems output static realizations of compressive and tensile stresses. We use these results to quantify variability in the loci of potential instability. We observe that niche dimension affects the location and magnitude of the simulated maximum tensile stress more strongly than the bluff height, ice wedge polygon size, ice wedge geometry, bulk density, Young's Modulus, and Poisson's Ratio. Our simulations indicate that variations in niche dimension can produce radically different potential failure areas and that even relatively shallow vertical cracks can concentrate displacement within ice-bonded permafrost bluffs. These findings suggest that stability assessment approaches, for which the geometry of the failure plane is delineated a priori, may not be ideal for coastlines similar to our study area and could hamper predictions of erosion rates and nearshore sediment/biogeochemical loading.

54 ENVIRONMENTAL SCIENCES↗

Identification of Critical Material Attributes in Lignin Streams Based on Pseudomonas putida Performance

Variability in chemical composition of corn stover feedstocks has been suggested to play a role in biocatalyst performance during the conversion of lignocellulosic biomass to value-added compounds. In previous studies, we investigated the performance of Pseudomonas putida CJ781 - an engineered bacterium that converts aromatic compounds to muconate - on various lignin streams produced from the deacetylation of corn stover, and we found significant differences on muconate production. To better understand the origin of these differences, we down selected twenty-two compounds from literature - that had previously been detected as extractives in lignin streams - and we analyzed their concentrations in 12 lignin streams generated from different feedstocks. P. putida CJ781 was then cultivated in mock lignin streams supplemented with various concentrations of these compounds. Bacterial growth was tracked in microtiter plates and the performance was measured by comparing maximum growth rates among conditions. At maximum concentrations that may be found in lignin streams, sodium was the material attribute that limited growth rate in a greater extent, with a reduction in growth rate by 8 to 37%, depending on the counter ion, with sodium nitrate being the most inhibitory, followed by sodium acetate, sodium chloride, and sodium sulfate. Ammonium acetate was also found to be inhibitory at average concentrations of ammonium in lignin streams, reducing maximum growth rate by 18%. Overall, the data from this study has allowed to down select critical material attributes in lignin streams and process parameters that significantly affect the performance of P. putida and will be used as input to predictive models that aim to reduce risks attributed to feedstock variability in lignocellulosic biorefineries.

biocatalyst↗

How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are involved. We used dispersion-corrected density functional theory (DFT-D) to assess the capabilities of an evolutionary algorithm (EA) for the crystal structure prediction (CSP) of well-known but challenging high-energy molecular crystals (HMX, RDX, CL-20, and FOX-7). While providing the EA with the experimental conformation of the molecule quickly re-discovers the experimental packing, it is more realistic to start instead from a naïve, flat, or neutral initial conformation, which reflects the limited experimental knowledge we generally have in the computational design of molecular crystals. By doing so, and using fully flexible molecules in fully variable unit cells, we show that the experimental structures can be predicted in fewer than 20 generations. Nonetheless, one must be aware that some molecular crystals have naturally hindered evolutions, requiring as many attempts as there are space groups of interest to predict their structures, and some may require the accuracy of all-electron calculations to discriminate between closely ranked structures. To save resources in this computationally demanding process, we showed that a hybrid xTB/DFT-D approach could be considered in a subsequent study to push the limits of CSP beyond 200+ atoms and for cocrystals.

42 ENGINEERING↗

Bioaerosols are the dominant source of warm-temperature immersion-mode INPs and drive uncertainties in INP predictability

Ice-nucleating particles (INPs) are rare atmospheric aerosols that initiate primary ice formation, but accurately simulating their concentrations and variability in large-scale climate models remains a challenge. Doing so requires both simulating major particle sources and parameterizing their ice nucleation (IN) efficiency. Validating and improving model predictions of INP concentrations requires measuring their concentrations delineated by particle type. We present a method to speciate INP concentrations into contributions from dust, sea spray aerosol (SSA), and bioaerosol. Field campaign data from Bodega Bay, California, showed that bioaerosols were the primary source of INPs between –12° and –20°C, while dust was a minor source and SSA had little impact. We found that recent parameterizations for dust and SSA accurately predicted ambient INP concentrations. However, the model did not skillfully simulate bioaerosol INPs, suggesting a need for further research to identify major factors controlling their emissions and INP efficiency for improved representation in models.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Leading Modes of Climate Variability in the CMIP Archives

The adequate simulation of internal climate variability is key for our understanding of climate as it underpins efforts to attribute historical events, predict on seasonal and decadal time scales, and isolate the effects of climate change. Here the skill of models in reproducing observed modes of climate variability is assessed, both across and within the CMIP3, CMIP5, and CMIP6 archives, in order to document model capabilities, progress across ensembles, and persisting biases. A focus is given to the well-observed tropical and extratropical modes that exhibit small intrinsic variability relative to model structural uncertainty. These include El Niño–Southern Oscillation (ENSO), the Pacific decadal oscillation (PDO), the North Atlantic Oscillation (NAO), and the northern and southern annular modes (NAM and SAM). Significant improvements are identified in models’ representation of many modes. Canonical biases, which involve both amplitudes and patterns, are generally reduced across model generations. For example, biases in ENSO-related equatorial Pacific sea surface temperature, which extend too far westward, and associated atmospheric teleconnections, which are too weak, are reduced. Stronger tropical expression of the PDO in successive CMIP generations has characterized their improvement, with some CMIP6 models generating patterns that lie within the range of observed estimates. For the NAO, NAM, and SAM, pattern correlations with observations are generally higher than for other modes and slight improvements are identified across successive model generations. Finally, for ENSO and PDO spectra and extratropical modes, changes are small compared to internal variability, precluding definitive statements regarding improvement.

54 ENVIRONMENTAL SCIENCES↗

Dynamic Modeling and Simulation of a Subcritical Coal-Fired Power Plant under Load-Following Conditions

Dynamic models for power plants that capture realistic general process trends and effects of manipulated variables are needed to improve load-following, while minimizing carbon footprint. In this work, a dynamic modeling approach and simulation results for subcritical coal-fired power plant components are presented. These encompass simulation of the dynamics in the fireside, including the effects of fuel, air combustion, and the dynamics of the entire waterside and power generation sections. This model development enables the simulation and analysis of the important short and long-time scale dynamics of components such as heaters, evaporative loop, and power generation units. Furthermore, additional variables in the power generation section are introduced to improve model accuracy, extending the prediction capability of subcritical power plant models and opening new opportunities for research in operator training, optimization, and advanced model-based controller design that are based on these models. The change in process gain for different ramp rates associated with disturbance signals that affect process variables is also explored and a correlation developed. This provides opportunities to study disturbance rejection control implementation and adaptation for scenarios with such variations in ramp rates. The prediction capabilities of selected components are compared to data available in literature, with the obtained root mean squared error ranges that reflect the model performance and quality of predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How AI Predicts the Untrained and Unseen

Focus Area: Model predictability improvements (Primary); Data optimization (secondary); Data complexity insights (secondary). The Scientific Challenge: If we believe that a future under extreme conditions will look very differently from today, we can likely agree that ML/AI models trained on past and present datasets will not be adequate to make reliable predictions into the future. This is true for water cycling, as well as biogeochemistry and other Earth system components and behaviors. Additionally, ML/AI models are inherently non-physical. Despite the flourishing success of ML/AI in many applications, such as computer vision, natural language process, and gaming, even the most sophisticated AI models don’t understand the very basic physical laws. Therefore, a natural question is: Can we trust ML/AI based predictions of Earth system behaviors that are fundamentally driven by physical laws? So, are physics models with meticulous process representation a better choice? Not exactly. Physical models, when firmly rooted in first principles, work great at predicting behaviors of systems with a well-defined set of boundary conditions and variables. However, as a complex system, the number of parameters and the degree of complexity and dynamics in processes, coupling, and scale dependent emergent behaviors make the Earth system behaviors very challenging to predict with physical models composed of deterministic laws. In addition, due to the lack of fundamental understandings, physical models often implement empirical correlations derived from observations with biases from locality of data generation. Because correlation is not necessarily causation or comply with first principles, scaling of model predictions beyond locality is often invalid. Beyond the limitation of models, physics or AI, our knowledge of the Earth system is limited by the lack of observational technologies and resources. Insufficient data density, dimensionality and diversity only offer a sliced (or projected) view of the Earth system, e.g. Plato’s Cave analogy, limiting our capability to better understand and represent fundamental processes in models.

54 ENVIRONMENTAL SCIENCES↗

Continental-Scale Controls on Hyporheic Respiration Revealed by Knowledge-Guided Machine Learning

Hyporheic zone sediments regulate organic matter turnover and in-stream respiration, yet controls on sediment respiration remain poorly constrained across heterogeneous river networks, limiting prediction of stream metabolism and carbon processing at continental scales. Here, we integrate observations from ~90 river corridors across the United States in the WHONDRS consortium with a knowledge-guided machine learning (KGML) framework that couples thermodynamic rate theory with machine learning to identify dominant controls on hyporheic respiration. Diagnostic analyses show that organic matter concentration and thermodynamic favorability define an upper bound on respiration potential, whereas biological catalytic capacity and physical accessibility jointly govern realized respiration rates through interaction effects. To represent unmeasurable accessibility constraints, we use the mechanistic model as a scaffold for KGML, allowing machine learning to target residual structure not explained by process theory. This hybrid framework improves predictive skill relative to both the mechanistic model alone and fully data-driven models while preserving interpretability. These results indicate that variability in hyporheic respiration is largely mechanistically structured and demonstrate how integrating process theory with explainable AI enhances predictive performance while enabling scalable synthesis of river corridor observations.

Zheng, Jianqiu↗

Updates to Relevance Vector Machine: Multiclass Classification, Variable Selection, and Proof-of-Concept Application to Safeguards Fresh Fuel Verification using List-Mode Neutron Collar Data

To expand the capabilities of safeguards authorities to verify the integrity of fresh fuel assemblies, Oak Ridge National Laboratory has retrofit the existing electronics of the JCC-71 uranium neutron coincidence collar, which contains 18 3 He neutron detectors and an external 241 AmLi(α, n) neutron interrogation source arranged to surround a fresh nuclear fuel assembly. The new electronics system allows analysts to record list-mode neutron multiplicity data in addition to the singles and doubles rates that are currently measured. Based on previous proof-of-concept research, analysis of these new data will identify off-normal fuel configurations in an assembly and characterize or localize the specific partial fuel defects. The purpose of this report it to document the analysis algorithm development and then to demonstrate its capability for the safeguards verification of fresh fuel assemblies using list mode neutron collar data. To analyze the complex list-mode data collected with the upgraded uranium neutron collar, multivariate classification algorithms are being developed using a novel classification method, the relevance vector machine. This approach may be applied to multiclass problems to estimate the probability that test data belongs to one of many possible classes of data. In addition, our method identifies the most useful variables/channels for making predictions, which illuminates the basis for the model’s predictions, and this interpretability is largely unique among data analytics methods. Variable selection occurs during model training and parameter tuning and does not need any external hyperparameter tuning routines. Finally, we apply the modified relevance vector machine to a simulated dataset of list-mode neutron collar data generated with the radiation transport code MCNP. The method can correctly identify off-normal fuel configurations, categorize the data according to four fuel defect scenarios, and rank the channels in the data according to prediction utility. For nuclear safeguards applications, it is concluded that this method has the potential to increase the sensitivity and reliability to detect missing fuel rods from a standard 17 x 17 Pressurized Water Reactor (PWR) fresh fuel assembly. Within this analysis, “off-normal” (i.e., missing fuel rods) were correctly classified in 17 simulated test scenarios with one quarter (25%) of the fresh fuel rods missing using a training data set of 58 simulated measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗