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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data-Driven Kinetic Reaction Networks for Separation Chemistry

Understanding complex, multistep chemical reactions at the molecular level is a major challenge whose solution would greatly benefit the design and optimization of numerous chemical processes. The separation of rare-earth (4f) and actinide (5f) elements is an example where improving our chemical understanding is important for designing and optimizing new chemistries, even with a limited number of observations. Here, in this work, we leverage data-driven artificial intelligence and machine-learning approaches to develop kinetic reaction networks that describe the liquid–liquid extraction mechanism of uranium using N,N-di-2-ethylhexyl-isobutyramide (DEHiBA). Specifically, we compare and contrast the properties of two classes of models: (1) purely data-driven models that are regularized using chemistry-agnostic, L1 regression and (2) chemistry-informed models that are regularized using relative reaction energies provided by quantum mechanical calculations. We observe that purely data-driven models are unbiased, simple, and accurate in their predictions of experimental measurements when provided with sufficient data but are difficult to fully constrain and interpret. In contrast, chemistry-informed models exhibit significantly improved chemical interpretability and consistency, providing a detailed description of the separation process while achieving high accuracy through ensemble averaging. Overall, the dominant species predicted to be extracted into the organic phase is UO 2 (NO 3 ) 2 (DEHiBA) 2 , agreeing with experimental slope analysis, thermodynamic modeling, EXAFS, and crystal structures. This work demonstrates that leveraging the fundamental structure of the problem can lead to efficient learning schemes that provide both accurate predictions and chemical insights at a low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

An ensemble Kalman filter for statistical estimation of physics constrained nonlinear regression models

A central issue in contemporary science is the development of nonlinear data driven statistical–dynamical models for time series of noisy partial observations from nature or a complex model. It has been established recently that ad-hoc quadratic multi-level regression models can have finite-time blow-up of statistical solutions and/or pathological behavior of their invariant measure. Recently, a new class of physics constrained nonlinear regression models were developed to ameliorate this pathological behavior. Here a new finite ensemble Kalman filtering algorithm is developed for estimating the state, the linear and nonlinear model coefficients, the model and the observation noise covariances from available partial noisy observations of the state. Several stringent tests and applications of the method are developed here. In the most complex application, the perfect model has 57 degrees of freedom involving a zonal (east–west) jet, two topographic Rossby waves, and 54 nonlinearly interacting Rossby waves; the perfect model has significant non-Gaussian statistics in the zonal jet with blocked and unblocked regimes and a non-Gaussian skewed distribution due to interaction with the other 56 modes. We only observe the zonal jet contaminated by noise and apply the ensemble filter algorithm for estimation. Numerically, we find that a three dimensional nonlinear stochastic model with one level of memory mimics the statistical effect of the other 56 modes on the zonal jet in an accurate fashion, including the skew non-Gaussian distribution and autocorrelation decay. On the other hand, a similar stochastic model with zero memory levels fails to capture the crucial non-Gaussian behavior of the zonal jet from the perfect 57-mode model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Data-driven cyber attack detection and mitigation for decentralized wide-area protection and control in smart grids

Modern power systems have already evolved into complicated cyber physical systems (CPS), often referred to as smart grids, due to the continuous expansion of the electrical infrastructure, the augmentation of the number of heterogeneous system components and players, and the consequential application of a diversity of information and telecommunication technologies to facilitate the Wide Area Monitoring, Protection and Control (WAMPAC) of the day-to-day power system operation. Because of the reliance on cyber technologies, WAMPAC, among other critical functions, is prone to various malicious cyber attacks. Successful cyber attacks, especially those sabotage the operation of Bulk Electric System (BES), can cause great financial losses and social panics. Application of conventional IT security solutions is indispensable, but it often turns out to be insufficient to mitigate sophisticated attacks that deploy zero-day vulnerabilities or social engineering tactics. To further improve the resilience of the operation of smart grids when facing cyber attacks, it is desirable to make the WAMPAC functions per se capable of detecting various anomalies automatically, carrying out adaptive activity adjustments in time and thus staying unimpaired even under attack. Most of the existing research efforts attempt to achieve this by adding novel functional modules, such as model-based anomaly detectors, to the legacy centralized WAMPAC functions. In contrast, this dissertation investigates the application of data-driven algorithms in cyber attack detection and mitigation within a decentralized architecture aiming at improving the situational awareness and self-adaptiveness of WAMPAC. First part of the research focuses on the decentralization of System Integrity Protection Scheme (SIPS) with Multi-Agent System (MAS), within which the data-driven anomaly detection and optimal adaptive load shedding are further explored. An algorithm named as Support Vector Machine embedded Layered Decision Tree (SVMLDT) is proposed for the anomaly detection, which provides satisfactory detection accuracy as well as decision-making interpretability. The adaptive load shedding is carried out by every agent individually with dynamic programming. The load shedding relies on the load profile propagation among peer agents and the attack adaptiveness is accomplished by maintaining the historical mean of load shedding proportion. Load shedding only takes place after the consensus pertaining to the anomaly detection is achieved among all interconnected agents and it serves the purpose of mitigating certain cyber attacks. The attack resilience of the decentralized SIPS is evaluated using IEEE 39 bus model. It is shown that, unlike the traditional centralized SIPS, the proposed solution is able to carry out the remedial actions under most Denial of Service (DoS) attacks. The second part investigates the clustering based anomalous behavior detection and peer-assisted mitigation for power system generation control. To reduce the dimensionality of the data, three metrics are designed to interpret the behavior conformity of generator within the same balancing area. Semi-supervised K-means clustering and a density sensitive clustering algorithm based on Hierarchical DBSCAN (HDBSCAN) are both applied in clustering in the 3D feature space. Aiming to mitigate the cyber attacks targeting the generation control commands, a peer-assisted strategy is proposed. When the control commands from control center is detected as anomalous, i.e. either missing or the payload of which have been manipulated, the generating unit utilizes the peer data to infer and estimate a new generation adjustment value as replacement. Linear regression is utilized to obtain the relation of control values received by different generating units, Moving Target Defense (MTD) is adopted during the peer selection and 1-dimensional clustering is performed with the inferred control values, which are followed by the final control value estimation. The mitigation strategy proposed requires that generating units can communicate with each other in a peer-to-peer manner. Evaluation results suggest the efficacy of the proposed solution in counteracting data availability and data integrity attacks targeting the generation controls. However, the strategy stays effective only if less than half of the generating units are compromised and it is not able to mitigate cyber attacks targeting the measurements involved in the generation control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

From the Arctic to the tropics: multi-biome prediction of leaf mass per area using leaf reflectance

Leaf-mass-per-area (LMA) is a key plant trait, reflecting tradeoffs between leaf photosynthetic function, longevity, and structural investment. Capturing spatial and temporal variability in LMA has been a long-standing goal of ecological research and is an essential component for advancing Earth system models. Despite the substantial variation in LMA within and across Earth's biomes, an efficient, globally generalizable approach to predict LMA is still lacking. In this work, we explored the capacity to predict LMA from leaf spectra across much of the global LMA trait space, with values ranging from 17 g m -2 to 393 g m -2 . Our dataset contained leaves from a wide range of biomes from the high Arctic to the tropics, included broad- and needle-leaf species, and upper and lower canopy (i.e. sun and shade) growth environments. Here we demonstrate the capacity to rapidly estimate LMA using only spectral measurements across a wide range of species, leaf age, and canopy position, from diverse biomes. Our model captures LMA variability with high accuracy and low error (R 2 =0.89; RMSE=15.45 g m -2 ). Lastly, our finding highlights that the leaf economic spectrum is mirrored by the leaf optical spectrum paving the way for this technology to predict the diversity of LMA in ecosystems across global biomes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Forecasting Solar-Thermal Systems Performance under Transient Operation Using a Data-Driven Machine Learning Approach Based on the Deep Operator Network Architecture

Modeling and prediction of the dynamic behavior of thermal systems operating under intermittent energy input and variable load requirements represent one of the greatest challenges in the development of efficient and reliable renewable-based power generation technologies. In this work, a data-driven machine learning modeling framework was developed based on a modified version of the Deep Operator Network architecture where the time coordinate in the trunk net is replaced with historical data of the predicting quantity. The modeling framework can be used to accurately predict the performance of renewable-based energy conversion technologies including wind- and solar-based power plants. This novel framework was applied on a solar-thermal system that consists of a solar collection loop using a flat plate collector, a power generation loop comprising an Organic Rankine Cycle, and a thermal energy storage tank connecting both loops. Variable solar irradiance, air temperature, and power load profiles were used by the Deep Operator Network to predict the State-of-Charge and the efficiency of the thermal system for several days. The results were compared with the State-of-Charge and efficiency functions calculated using a physics-based model. For a simple operation scenario, characterized by a clear sky solar irradiance profile and constant load, the standard deviation in the State-of-Charge prediction by Deep Operator Network is below 0.9% during a seven-day prediction time horizon. For the most realistic operation scenario that considers real solar irradiance and a rough load profile, the maximum standard deviation in the predictions for the State-of-Charge and efficiency are below 6.8% and 2.5%, respectively. A comparison between Deep Operator Network and Long Short Term Memory network was also performed. In general, both networks predict very well the State-of-Charge for different data density conditions; however, a higher accuracy, with a standard deviation below 2.0%, is obtained by the Deep Operator Network during three and half days using sparser training data of 20-minute points. The same accuracy for the State-of-Charge prediction with the Long Short Term Memory network is achieved only for 14 h. Average standard deviations for the State-of-Charge prediction of 1.1% with the Deep Operator Network and 1.5% with the Long Short Term Memory network are obtained for a four-day prediction time using a denser training data of 5-minute points.

DeepONet↗
DOE OSTI2020

Deep machine learning-assisted multiphoton microscopy to reduce light exposure and expedite imaging

Two-photon excitation fluorescence (2PEF) allows imaging of tissue up to about one millimeter in thickness. Typically, reducing fluorescence excitation exposure reduces the quality of the image. However, using deep learning super resolution techniques, these low-resolution images can be converted to high-resolution images. This work explores improving human tissue imaging by applying deep learning to maximize image quality while reducing fluorescence excitation exposure. We analyze two methods: a method based on U-Net, and a patch-based regression method. Both methods are evaluated on a skin dataset and an eye dataset. The eye dataset includes 1200 paired high power and low power images of retinal organoids. The skin dataset contains multiple frames of each sample of human skin. High-resolution images were formed by averaging 70 frames for each sample and low-resolution images were formed by averaging the first 7 and 15 frames for each sample. The skin dataset includes 550 images for each of the resolution levels. We track two measures of performance for the two methods: mean squared error (MSE) and structural similarity index measure (SSIM). For the eye dataset, the patches method achieves an average MSE of 27,611 compared to 146,855 for the U-Net method, and an average SSIM of 0.636 compared to 0.607 for the U-Net method. For the skin dataset, the patches method achieves an average MSE of 3.768 compared to 4.032 for the U-Net method, and an average SSIM of 0.824 compared to 0.783 for the U-Net method. Despite better performance on image quality, the patches method is worse than the U-Net method when comparing the speed of prediction, taking 303 seconds to predict one image compared to less than one second for the U-Net method.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1990

Prediction of functional aerobic capacity without exercise testing

The purpose of this study was to develop functional aerobic capacity prediction models without using exercise tests (N-Ex) and to compare the accuracy with Astrand single-stage submaximal prediction methods. The data of 2,009 subjects (9.7% female) were randomly divided into validation (N = 1,543) and cross-validation (N = 466) samples. The validation sample was used to develop two N-Ex models to estimate VO2peak. Gender, age, body composition, and self-report activity were used to develop two N-Ex prediction models. One model estimated percent fat from skinfolds (N-Ex %fat) and the other used body mass index (N-Ex BMI) to represent body composition. The multiple correlations for the developed models were R = 0.81 (SE = 5.3 ml.kg-1.min-1) and R = 0.78 (SE = 5.6 ml.kg-1.min-1). This accuracy was confirmed when applied to the cross-validation sample. The N-Ex models were more accurate than what was obtained from VO2peak estimated from the Astrand prediction models. The SEs of the Astrand models ranged from 5.5-9.7 ml.kg-1.min-1. The N-Ex models were cross-validated on 59 men on hypertensive medication and 71 men who were found to have a positive exercise ECG. The SEs of the N-Ex models ranged from 4.6-5.4 ml.kg-1.min-1 with these subjects.(ABSTRACT TRUNCATED AT 250 WORDS).

Oxygen Consumption↗
DOE OSTI2014

TYPE Ia SUPERNOVA COLORS AND EJECTA VELOCITIES: HIERARCHICAL BAYESIAN REGRESSION WITH NON-GAUSSIAN DISTRIBUTIONS

We investigate the statistical dependence of the peak intrinsic colors of Type Ia supernovae (SNe Ia) on their expansion velocities at maximum light, measured from the Si II λ6355 spectral feature. We construct a new hierarchical Bayesian regression model, accounting for the random effects of intrinsic scatter, measurement error, and reddening by host galaxy dust, and implement a Gibbs sampler and deviance information criteria to estimate the correlation. The method is applied to the apparent colors from BVRI light curves and Si II velocity data for 79 nearby SNe Ia. The apparent color distributions of high-velocity (HV) and normal velocity (NV) supernovae exhibit significant discrepancies for B – V and B – R, but not other colors. Hence, they are likely due to intrinsic color differences originating in the B band, rather than dust reddening. The mean intrinsic B – V and B – R color differences between HV and NV groups are 0.06 ± 0.02 and 0.09 ± 0.02 mag, respectively. A linear model finds significant slopes of –0.021 ± 0.006 and –0.030 ± 0.009 mag (10{sup 3} km s{sup –1}){sup –1} for intrinsic B – V and B – R colors versus velocity, respectively. Because the ejecta velocity distribution is skewed toward high velocities, these effects imply non-Gaussian intrinsic color distributions with skewness up to +0.3. Accounting for the intrinsic-color-velocity correlation results in corrections to A{sub V} extinction estimates as large as –0.12 mag for HV SNe Ia and +0.06 mag for NV events. Velocity measurements from SN Ia spectra have the potential to diminish systematic errors from the confounding of intrinsic colors and dust reddening affecting supernova distances.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Open-source Numerical Modeling of Solidification Cracking Susceptibility: Application to Refractory Alloy Systems

Introduction. Alloys such as aluminum, nickel-base, and austenitic stainless steels are susceptible to solidification cracking during welding and 3D printing. Compositional optimization is one method used to effectively mitigate solidification cracking of those alloy systems. With the surge in hypersonic and in-space propulsion activities, refractory metals (Nb, Mo, Ta, W, and Re) and their alloy derivatives are increasing in importance due to their extreme high melting point and retention of high-temperature strength; however, their chemistry was most typically optimized to promote ductility during mechanical operations such as drawing and forming. Welding of such alloys has been a challenge due to a number of issues including solidification cracking, atmospheric contamination (O, C, and N), as well as a shift in ductile-to-brittle transition to higher temperature following grain growth induced by welding. Compositional optimization of refractory alloys for solidification cracking resistance in particular is desirable as their usage increases with the advent of advanced manufacturing methods such as 3D printing. This work evaluates the effect of compositional variation in refractory metal systems on the solidification cracking susceptibility with the goals of optimizing existing alloys and joining process techniques, and formulating new alloys with increased solidification cracking resistance. Experimental Procedures. A python code was developed in a Jupyter notebook environment (Michael and Sowards, 2023) to facilitate the calculation of crack susceptibility index proposed by Kou (2015). Composition is entered as a single point, or as a 1-D or 2-D array. The notebook calls pycalphad (Otis and Liu, 2017 and Bocklund et al, 2020) to calculate the evolution of fraction solid as a function of temperature (under either Scheil or equilibrium assumptions) and then evaluates steepness of the fraction solid curve near the terminal stage of solidification to predict solidification cracking resistance. Open source thermodynamic databases available at online repositories are used (van de Walle). The process is setup in an automated fashion to generate plots that show variation in solidification cracking susceptibility according to composition on 1-D line plots or 2-D contour plots. The Jupyter notebook and crack susceptibility algorithm was also integrated with a widely used commercial CALPHAD code for validation and alloy exploration. Results and Discussion. The crack susceptibility model was first validated against a series of refractory alloy compositions evaluated in past work which utilized a specialized Varestraint test built inside a vacuum chamber environment (Lessman and Gold, 1971). The alloys tested in the Varestraint apparatus included T-111 (Ta-8W-2Hf), ASTAR-811C (Ta-8W-1Re-0.7Hf-0.025C), FS-85 (Nb-27Ta-10W-1Zr), T-222 (Ta-9.6W-2.4Hf-0.01C), Ta-10W, B-66 (Nb-5Mo-5V-1Zr), and SCb-291 (Nb-10W-10Ta). The initial test of the model showed a strong correlation with empirical Varestraint data, i.e., a Spearman rank correlation between model predictions and hot cracking measurements was observed to be greater than 0.8. Following the validation, a set of refractory metal binary mixtures was investigated to evaluate sensitivity of Nb, Mo, W, and Ta to C, N, and O content. A series of plots were produced that suggest ppmw ranges of C, N, and O where solidification cracking increases significantly and reaches a maximum. Also comparative ranking of each primary refractory metal to each interstitial was produced. For example C produces greater cracking response in Mo whereas O produces greater cracking response in Ta and Nb. Such compositional values have utility in setting limits on pickup of these interstitial elements during welding and printing rather than using a one-size-fits-all approach. Furthermore, the results have use in determining additive powder recycling requirements, which is especially pertinent for refractory metal powders due to their high cost compared to conventional alloys. Another application created thousands of hypothetical alloys within the nominal specified composition range of two widely used refractory alloys C103 (Nb-10Hf-1Ti) and TZM (Mo-0.5Ti-0.1Zr). The cracking index was calculated for the alloys and results were fed into machine learning regression techniques including Multiple Linear Regression, Ridge Regression, and Lasso Regression to determine relative potency each alloying element had on computed solidification cracking index. A series of linear equations were produced that relate composition of C103 and TZM to solidification cracking index. The crack susceptibility of C103 for example is described by an equation of the form: cracking index ~ O + 0.667*C + 0.635*N + 0.00037*Ta – 0.0008*Hf (in wt.%) From that equation, it is clear that O has strong propensity to induce solidification cracking. Interestingly, Hf is shown to reduce calculated cracking response. Finally, realizing the potential of this method to discover new refractory alloy formulations across the period table that have low solidification cracking sensitivity, the code was applied to new untested alloy systems including W-Zr-C, W-Ta-C, and others. Conclusions. In summary, an open source numerical method has been developed using Python code to calculate Kou’s crack susceptibility index. The method was applied to refractory metals which are inherently difficult to study from a weldability testing standpoint since inert shielding gas is not sufficient and welding is typically done in vacuum, especially in light of findings presented here where oxygen has profound influence on solidification cracking. This work revealed the effect of compositional variations on a series of refractory metals and showed the framework defined here will be useful in 1) the development of new alloys that have improved weldability and 3D printability, 2) placing compositional limits on existing alloys, and 3) ensuring adequate controls of manufacturing processes such as 3D printing where powder reuse is critical. Keywords. pycalphad; Python; refractory metals; solidification cracking. References. B. Bocklund et. al. (2020) http://doi.org/10.5281/zenodo.3630657. S. Kou. (2015) https://doi.org/10.1016/j.actamat.2015.01.034. G.G. Lessmann and R.E. Gold. Welding Journal, issue 1, pp. 1-s – 8-s (1971). F.N. Michael and J.W. Sowards. NASA/TM-20230002218 (2023). R. Otis and Z.-K. Liu. (2017) http://doi.org/10.5334/jors.140. A. Van de Wallle et. al. (2018) https://doi.org/10.1016/j.calphad.2018.04.003.

pycalphad↗
NASA NTRS2006

Modification of Eccentric Gaze-Holding

Clear vision and accurate localization of objects in the environment are prerequisites for reliable performance of motor tasks. Space flight confronts the crewmember with a stimulus rearrangement that requires adaptation to function effectively with the new requirements of altered spatial orientation and motor coordination. Adaptation and motor learning driven by the effects of cerebellar disorders may share some of the same demands that face our astronauts. One measure of spatial localization shared by the astronauts and those suffering from cerebellar disorders that is easily quantified, and for which a neurobiological substrate has been identified, is the control of the angle of gaze (the "line of sight"). The disturbances of gaze control that have been documented to occur in astronauts and cosmonauts, both in-flight and postflight, can be directly related to changes in the extrinsic gravitational environment and intrinsic proprioceptive mechanisms thus, lending themselves to description by simple non-linear statistical models. Because of the necessity of developing robust normal response populations and normative populations against which abnormal responses can be evaluated, the basic models can be formulated using normal, non-astronaut test subjects and subsequently extended using centrifugation techniques to alter the gravitational and proprioceptive environment of these subjects. Further tests and extensions of the models can be made by studying abnormalities of gaze control in patients with cerebellar disease. A series of investigations were conducted in which a total of 62 subjects were tested to: (1) Define eccentric gaze-holding parameters in a normative population, and (2) explore the effects of linear acceleration on gaze-holding parameters. For these studies gaze-holding was evaluated with the subjects seated upright (the normative values), rolled 45 degrees to both the left and right, or pitched back 30 and 90 degrees. In a separate study the further effects of acceleration on gaze stability was examined during centrifugation (+2 G (sub x) and +2 G (sub z) using a total of 23 subjects. In all of our investigations eccentric gaze-holding was established by having the subjects acquire an eccentric target (+/-30 degrees horizontal, +/- 15 degrees vertical) that was flashed for 750 msec in an otherwise dark room. Subjects were instructed to hold gaze on the remembered position of the flashed target for 20 sec. Immediately following the 20 sec period, subjects were cued to return to the remembered center position and to hold gaze there for an additional 20 sec. Following this 20 sec period the center target was briefly flashed and the subject made any corrective eye movement back to the true center position. Conventionally, the ability to hold eccentric gaze is estimated by fitting the natural log of centripetal eye drifts by linear regression and calculating the time constant (G) of these slow phases of "gaze-evoked nystagmus". However, because our normative subjects sometimes showed essentially no drift (tau (sub c) = m), statistical estimation and inference on the effect of target direction was performed on values of the decay constant theta = 1/(tau (sub c)) which we found was well modeled by a gamma distribution. Subjects showed substantial variance of their eye drifts, which were centrifugal in approximately 20 % of cases, and > 40% for down gaze. Using the ensuing estimated gamma distributions, we were able to conclude that rightward and leftward gaze holding were not significantly different, but that upward gaze holding was significantly worse than downward (p<0.05). We also concluded that vertical gaze holding was significantly worse than horizontal (p<0.05). In the case of left and right roll, we found that both had a similar improvement to horizontal gaze holding (p<0.05), but didn't have a significant effect on vertical gaze holding. For pitch tilts, both tilt angles significantly decreased gaze-holding ility in all directions (p<0.05). Finally, we found that hyper-g centrifugation significantly decreased gaze holding ability in the vertical plane. The main findings of this study are as follows: (1) vertical gaze-holding is less stable than horizontal, (2) gaze-holding to upward targets is less stable than to downward targets, (3) tilt affects gaze holding, and (4) hyper-g affects gaze holding. This difference between horizontal and vertical gaze-holding may be ascribed to separate components of the velocity-to-position neural integrator for eye movements, and to differences in orbital mechanics. The differences between upward and downward gaze-holding may be ascribed to an inherent vertical imbalance in the vestibular system. Because whole body tilt and hyper-g affects gaze-holding, it is implied that the otolith organs have direct connections to the neural integrator and further studies of astronaut gaze-holding are warranted. Our statistical method for representing the range of normal eccentric gaze stability can be readily applied to normals who maybe exposed to environments which may modify the central integrator and require monitoring, and to evaluate patients with gaze-evoked nystagmus by comparing to the above established normative criteria.

Reschke, M. F.↗
DOE OSTI2023

Mapping foliar photosynthetic capacity in sub-tropical and tropical forests with UAS-based imaging spectroscopy: Scaling from leaf to canopy

Accurate understanding of the variability in foliar physiological traits across landscapes is critical to improve parameterization and evaluation of terrestrial biosphere models (TBMs) that seek to represent the response of terrestrial ecosystems to a changing climate. Numerous studies suggest imaging spectroscopy can characterize foliar biochemical and morphological traits at the canopy scale, but there is only limited evidence for retrieving canopy photosynthetic capacity (e.g., maximum carboxylation rate, V c,max and maximum electron transport rate, J max ). Moreover, the effect of canopy structure within forest communities on scaling up spectra-trait relationships from leaf to canopy level is not well known. To advance the spectra-trait approach and enable the estimation of key traits using remote sensing, we collected imaging spectroscopy data from an Unoccupied Aerial System (UAS) platform over two forest sites in China (a subtropical forest in Mt. Dinghu and a tropical rainforest in Xishuangbanna). At these sites, we also collected ground measurements of leaf spectra and traits, including biochemical (leaf nitrogen, phosphorus, chlorophyll, and water content), morphological (leaf mass per area, LMA) and physiological (V c,max25 and J max25 ) traits (n=135 tree-crowns from 42 species across two sites). Using a partial least-squares regression (PLSR) approach, we built and tested spectra-trait models with repeated cross-validation. The spectral models developed with leaf spectra were directly transferred to canopy spectra to evaluate the effect of canopy structure. Here we further applied canopy spectral models to map these traits at individual tree-crown scale. The results demonstrate that (1) UAS-based canopy spectra can be used to estimate V c,max (R 2 =0.55, nRMSE=11.79%), Jmax (R 2 =0.54, nRMSE=12.34%), and five additional foliar traits (R 2 =0.38-0.60, nRMSE=10.11-13.56%) at the tree-crown scale with demonstrated generalizability across two sites; (2) canopy structure strongly affects the spectratrait relationships from leaf to canopy level, but the effects vary considerably across foliar traits and cannot be well captured by the 4SAIL canopy radiative transfer model. UAS-based imaging spectroscopy maps large variability in all foliar traits (including physiological traits) with spatially explicit information, reproducing the field-observed inter- and intra-specific variations. These results demonstrate the capability of using UAS-based imaging spectroscopy for characterizing the variability of foliar physiological traits at individual tree-crown scale over forest landscapes and highlight the similar generalizability but different biophysical mechanisms underlying spectra-trait relationships at leaf and canopy levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The Development of the Corrosion Control Limits for Direct Feed Low-Activity Waste Melter-Off Gas Returns to Hanford Tank Farms - 18196

The Savannah River National Laboratory has been developing a corrosion model to facilitate implementation of Hanford's Direct Feed Low Waste (DFLAW) flowsheet. Laboratory testing and statistical analysis have been used to determine the necessary corrosion controls for returning effluent from the Hanford Waste Treatment and Immobilization Plant's Low Activity Waste Vitrification melter off-gas treatment system to the tank farms. The stream compositions are projected to contain components at relative concentrations that are significantly more corrosive toward carbon steel, specifically halide and sulfate anions, than the current waste compositions in the tank farms. Administrative programs are in place to mitigate potential corrosion mechanisms and thereby maintain the structural and leak integrity functions of these waste tanks throughout their intended service life. Waste chemistry and temperature control are the means by which corrosion degradation of the waste tanks is minimized. The current administrative specification for chemical composition and temperature for the underground carbon steel waste tanks is not designed to control the higher halide or sulfate composition. The content of the DFLAW waste streams will be diverse and depend on several factors, such as the melter feed composition and melter idle time. Other factors, such as effluent management of the off gas water collections, will impact the variability of the return streams even more. The work performed by the Savannah River National Laboratory has confirmed that the halide ions are the most aggressive species in the return stream compositions projected using a flowsheet simulation, and nitrite is the most effective inhibitor at pH 10 and 40 deg. C. This test program has employed statistically designed test matrices to determine the dependent variables and the interaction terms between the variables that are significant for the corrosion model and definition of the corrosion control specifications. The first phase of testing focused on identifying aggressive species in off-gas condensate return compositions that present a propensity for localized corrosion attack, namely pitting corrosion. The second phase of testing focused on developing a corrosion model from the interaction terms that will predict the susceptibility of pitting in the double shell tank system based on waste composition and the required amount of corrosion inhibitor. The data collected from this testing program in conjunction with other testing programs, both at the Savannah River Site and the Hanford Site, along with operations knowledge, has determined the chemistry ranges and chemical species requirements for corrosion control in the Hanford double-shell tank system for the effluents generated in the Hanford Waste Treatment and Immobilization Plant's Low Activity Waste facility during the DFLAW phase of operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗