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Machine Learning a Simple Interpretable Short-Range Potential for Silica

A wide array of models, spanning from computationally expensive ab initio methods to a spectrum of force-field approaches, have been developed and employed to probe silica polymorphs and understand growth processes and atomic-level dynamical transitions in silica. However, the quest for a model capable of making accurate predictions with high computational efficiency for various silica polymorphs is still ongoing. Recent developments in short-range machine-learned models, such as GAP and NNPScan, have shown promise in providing reasonable descriptions of silica, but their computational cost remains high compared to force fields such as BKS which are based on simple interpretable functional forms. Here, in this study, we build on the recent success of our reinforcement learning (RL) workflow to derive a new set of optimal parameters for a promising short-range BKS-based model proposed by Soules. We use RL to navigate the eight-dimensional parameter space of the Soules potential using an experimental training data set that includes both local and global structural features from approximately 21 experimentally realized silica polymorphs, including high density phases and porous zeolites. We compare the performance of our machine-learned ML-Soules model with other high quality models including our recent machine-learned parametrization of BKS (ML-BKS), a machine-learned potential (GAP), as well as predictions of ab initio calculations with the highly fidelity SCAN functional. The ML-Soules accurately captures the relative energetic ordering of various polymorphs as well as their structural features at a significantly reduced computational expense. The ML-Soules model also reasonably captures the structure, density, and elastic constants of quartz, as well as metastable silica polymorphs. We further discuss the limitations of the Soules functional form and propose potential enhancements, including the incorporation of additional three-body terms and/or the utilization of different short-ranged functional forms to achieve greater accuracy for both global and local features in the modeling of silica while retaining low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The diversity of aluminum-based drinking water treatment residuals for use in environmental remediation

Drinking water treatment residuals (DWTRs) are complex mixtures of organic and inorganic phases generally disposed of as waste materials. However, their strong sorptive properties could be further exploited to immobilize contaminants. To characterize these materials, we applied a range of analytical techniques to a set of aluminum-based DWTRs. Here we determined surface areas, elemental compositions using CHNS analysis and X-ray fluorescence (XRF), performed thermogravimetric analyses paired with mass spectrometry (TGA-MS), and used synchrotron-based methods: X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). Elemental analyses and specific surface area measurements – that vary between 7.23 ± 0.03 and 197.6 ± 0.9 m 2 g –1 – indicate that non-coagulant additives must play an important role in controlling sorption. High resolution powder XRD reveals the presence of only a few crystalline minerals mostly derived from source waters or additives. Fe was detected by XRF in all samples, whereas Mn was present in significant levels in samples with potassium permanganate as additive. The chemical speciation of these elements was characterized by performing spectral decompositions of XAS spectra. The spectral features of Fe are consistent with iron(III) oxides/hydroxides and structural iron in clays. On the other hand, Mn is predominantly present under its reduced form, Mn(II).

54 ENVIRONMENTAL SCIENCES↗

Conservative algorithms for non-Maxwellian plasma kinetics

Here, we present a numerical model and a set of conservative algorithms for Non-Maxwellian plasma kinetics with inelastic collisions. These algorithms self-consistently solve for the time evolution of an isotropic electron energy distribution function interacting with an atomic state distribution function of an arbitrary number of levels through collisional excitation, deexcitation, as well as ionization and recombination. Electron-electron collisions, responsible for thermalization of the electron distribution, are also included in the model. The proposed algorithms guarantee mass/charge and energy conservation in a single step, and is applied to the case of non-uniform gridding of the energy axis in the phase space of the electron distribution function. Numerical test cases are shown to demonstrate the accuracy of the method and its conservation properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Systematic approach for simultaneously correcting the band-gap and p - d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

Wang, Jianwei↗

Hourly gap-filled meteorological data from PIE LTER measurements (2004-2023) used as drivers to run ELM PFLOTRAN simulations

This dataset contains continuous gap-filled precipitation, solar radiation, photosynthetically active radiation (PAR), air temperature, relative humidity, wind speed, and barometric pressure data recorded primarily at the Marshview Farm weather station within the Plum Island Long Term Ecosystems Research (PIE LTER) in Newbury Massachusetts (MA) from 2004 to 2023. We compiled the data set from published annual data packages in 15min resolution available on DataOne. Gaps were filled using different statistical techniques or available observations from the vicinity, e.g. the US-PLo and the US-PHM Ameriflux sites, also located within the PIE LTER. Flags are included in this dataset to indicate the origin of each data point. Metadata files ELMPFLOTRAN_met_dd.csv and ELMPFLOTRAN_met_flmd.csv contain more information on site locations, gap filling protocols, data variables, flags, and QA/QC methods. The data set was used in the spin up and simulations of a land surface model coupled to a biogeochemical reaction network (ELM PFLOTRAN) assessing impacts of hydrology and salinity input on methane fluxes in 2022 and 2023 (Sulman et al., 2024).

54 ENVIRONMENTAL SCIENCES↗

Transition energies and polarizabilities of hydrogen like ions in plasma

Effect of plasma screening on various properties like transition energy, polarizability (dipole and quadrupole), etc. of hydrogen like ions is studied. The bound and free state wave functions and transition matrix elements are obtained by numerically integrating the radial Schrodinger equation for appropriate plasma potential. We have used adaptive step size controlled Runge-Kutta method to perform the numerical integration. Debye-Huckel potential is used to investigate the variation in transition lines and polarizabilities (dipole and quadrupole) with increasing plasma screening. For a strongly coupled plasma, ion sphere potential is used to show the variation in excitation energy with decreasing ion sphere radius. It is observed that plasma screening sets in phenomena like continuum lowering and pressure ionization, which are unique to ions in plasma. Of particular interest is the blue (red) shift in transitions conserving (non-conserving) principal quantum number. The plasma environment also affects the dipole and quadrupole polarizability of ions in a significant manner. The bound state contribution to polarizabilities decreases with increase in plasma density whereas the continuum contribution is significantly enhanced. This is a result of variation in the behavior of bound and continuum state wave functions in the presence of plasma. We have compared the results with existing theoretical and experimental data wherever present.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Blockchain Enabled Intelligence of Federated Systems (BELIEFS): An attack-tolerant trustable distributed intelligence paradigm

In this article, a Blockchain Enabled Intelligence of Federated Systems (BELIEFS) is proposed to conduct cooperative control for the multi-regional large-scale power system with a multi-agents system (MAS). By establishing a two levels blockchain, each regional AI agent can simultaneously manage intra-regional controllers and cooperate with other AI agents. Under the consensus mechanism, the agents, which respectively conducted distributed deep reinforcement learning (DDRL) algorithm in multi-regions, can have the tolerant capability of malicious attacks in their training process. The demonstration of the proposed approach is within a multi-regional large-scale interconnected power system. Under the mode of "centralized dispatching and hierarchical management", this article aims to definite a mathematical model to deal with the control problem of the power systems. With the comparison experiments, the effectiveness and efficiency of our proposed method in the training process are verified. In addition, malicious attacks are set on the main chain and shard chains to verify the attack-tolerant capability. We expect that such approach and results can suggest a new paradigm of attack-tolerant trustable distributed AI deployment.

97 MATHEMATICS AND COMPUTING↗

Phosphate amendments for chemical immobilization of uranium in contaminated soil

Uranium (U) contamination is a major environmental problem associated with the mining and processing of nuclear materials for both weapons and power production. When possible, in situ soil remediation techniques are preferable for reducing the risk associated with diffuse low-level U contamination. Uranium is known to form sparingly soluble phosphate compounds that persist in the environment. Therefore, batch experiments were performed to evaluate the efficacy of three phosphate amendments, hydroxyapatite (HA), sodium phytate (IP6) and sodium tripolyphosphate (TPP), to immobilize U in contaminated sediments. The amendments were added at equivalent phosphorus (P) concentrations and then equilibrated under a range of test conditions, with changes in soluble U and Ptotal monitored at pre-set time intervals. Only HA was effective at reducing the soluble U soil fraction when compared to the control, with IP6 and TPP increasing the soluble U soil fraction. After equilibration, changes in contaminant partitioning in the amended sediments were evaluated using operational extraction methods. Sequential extraction results for HA generally indicated a transfer of U from labile to more recalcitrant phases, while the results for IP6 and TPP were more ambiguous.

Uranyl↗

Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms

High-fidelity quantum-chemical calculations can provide accurate predictions of molecular energies, but their high computational costs limit their utility, especially for larger molecules. We have shown in previous work that machine learning models trained on high-level quantum-chemical calculations (G4MP2) for organic molecules with one to nine non-hydrogen atoms can provide accurate predictions for other molecules of comparable size at much lower costs. Here we demonstrate that such models can also be used to effectively predict energies of molecules larger than those in the training set. To implement this strategy, we first established a set of 191 molecules with 10–14 non-hydrogen atoms having reliable experimental enthalpies of formation. We then assessed the accuracy of computed G4MP2 enthalpies of formation for these 191 molecules. The error in the G4MP2 results was somewhat larger than that for smaller molecules, and the reason for this increase is discussed. Two density functional methods, B3LYP and ωB97X-D, were also used on this set of molecules, with ωB97X-D found to perform better than B3LYP at predicting energies. The G4MP2 energies for the 191 molecules were then predicted using these two functionals with two machine learning methods, the FCHL-Δ and SchNet-Δ models, with the learning done on calculated energies of the one to nine non-hydrogen atom molecules. The better-performing model, FCHL-Δ, gave atomization energies of the 191 organic molecules with 10–14 non-hydrogen atoms within 0.4 kcal/mol of their G4MP2 energies. Thus, this work demonstrates that quantum-chemically informed machine learning can be used to successfully predict the energies of large organic molecules whose size is beyond that in the training set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High resolution dual detector volume-of-interest cone beam breast CT - Demonstration with a bench top system

Purpose: In this study, we used a small field high resolution detector in conjunction with a full field flat panel detector to implement and investigate the dual detector volume-of-interest (VOI) cone beam breast computed tomography (CBCT) technique on a bench-top system. The potential of using this technique to image small calcifications without increasing the overall dose to the breast was demonstrated. Significant reduction of scatter components in the high resolution projection image data of the VOI was also shown. Methods: With the regular flat panel based CBCT technique, exposures were made at 80 kVp to generate an air kerma of 6 mGys at the isocenter. With the dual detector VOI CBCT technique, a high resolution small field CMOS detector was used to scan a cylindrical VOI (2.5 cm in diameter and height, 4.5 cm off-center) with collimated x-rays at four times of regular exposure level. A flat panel detector was used for full field scan with low x-ray exposures at half of the regular exposure level. The low exposure full field image data were used to fill in the truncated space in the VOI scan data and generate a complete projection image set. The Feldkamp-Davis-Kress (FDK) filtered backprojection algorithm was used to reconstruct high resolution images for the VOI. Two scanning techniques, one breast centered and the other VOI centered, were implemented and investigated. Paraffin cylinders with embedded thin aluminum (Al) wires were imaged and used in conjunction with optically stimulated luminescence (OSL) dose measurements to demonstrate the ability of this technique to image small calcifications without increasing the mean glandular dose (MGD). Results: Using exposures that produce an air kerma of 6 mGys at the isocenter, the regular CBCT technique was able to resolve the cross-sections of Al wires as thin as 254 {mu}m in diameter in the phantom. For the specific VOI studied, by increasing the exposure level by a factor of 4 for the VOI scan and reducing the exposure level by a factor of 2 for the full filed scan, the dual-detector CBCT technique was able to resolve the cross-sections of Al wires as thin as 152 {mu}m in diameter. The CNR evaluated for the entire Al wire cross-section was found to be improved from 5.5 in regular CBCT to 14.4 and 16.8 with the breast centered and VOI centered scanning techniques, respectively. Even inside VOI center, the VOI scan resulted in significant dose saving with the dose reduced by a factor of 1.6 at the VOI center. Dose saving outside the VOI was substantial with the dose reduced by a factor of 7.3 and 7.8 at the breast center for the breast centered and VOI centered scans, respectively, when compared to full field scan at the same exposure level. The differences between the two dual detector techniques in terms of dose saving and scatter reduction were small with VOI scan at 4x exposure level and full field scan at 0.5x exposure level. The MGDs were only 94% of that from the regular CBCT scan. Conclusions: For the specific VOI studied, the dual detector VOI CBCT technique has the potential to provide high quality images inside the VOI with MGD similar to or even lower than that of full field breast CBCT. It was also found that our results were compromised by the use of inadequate detectors for the VOI scan. An appropriately selected detector would better optimize the image quality improvement that can be achieved with the VOI CBCT technique.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Groundwater and Intruder Radionuclide Screening

Solid Waste Management (SWM) operates the E-Area Low-Level Waste Facility (ELLWF) where low level on-site and off-site solid waste streams are buried. The facility has been in operation since late 1994 and is currently projected to remain in operation until 2065. This facility can accommodate a broad range of waste forms resulting from the six different types of disposal unit options (i.e., varying degrees of engineered barriers → trenches to concrete vaults). This facility is currently operating under a Performance Assessment (PA) issued back in 2008, along with several subsequent supporting Special Analyses (SA). The Savannah River National Laboratory (SRNL) developed the prior PAs and SAs and has been tasked to update the facility’s PA. For operating the E-Area facility, a Waste Inventory Tracking System (e.g., WITS) is actively employed by waste generators where every radionuclide entering the facility (to be buried in one of its many disposal units) must be either directly or indirectly accounted for. Since there is a large number of radionuclides in existence (>3,000), the International Commission on Radiological Protection (ICRP-107) has provided guidance on the subset of radionuclides requiring further assessment in landfills such as the E-Area LLWF. The ICRP-107 publication provides critical radiological information on 1,252 radionuclides of 97 elements. This database is the critical starting point for developing a consistent inventory limit system. The explicit measurement and tracking of all radionuclides are not necessary when process knowledge, burial history, and radiological aspects are factored into conservative groundwater and intruder screening processes. Across the DOE complex these screening processes have been historically performed using the methodology suggested by the National Council on Radiation Protection and Measurements (NCRP) as presented in their original report (NCRP 1984) and then refined in a later report (NCRP 1996). In the recommended screening models employed within this report the traditional NCRP models are updated to better handle progeny and better reflect the known characteristics of E-Area. This improved screening process is referred to as the “NCRP-like” method. Various upgrades to the traditional NCRP methodology have been used by others (e.g., NRC funded effort by Kennedy and Strenge 1992). The more detailed models by Kennedy and Strenge (1992) were considered in this effort and are compared to the results from the more traditional NCRP-like models. The groundwater and inadvertent intruder screening analyses presented in this report start with this 1,252 radionuclide list and reduces it down to more manageable lists that are applicable to the various disposal unit types contained within E-Area. In order to reduce this starting list, some level of exposure risk must be considered acceptable. Historically, a dose (or concentration level) has been compared with a screening criterion set to 1% of a performance measure (e.g., a beta-gamma dose not to exceed the 4 mrem/yr beta-gamma performance measure x 0.01 = 0.04 mrem/yr). Thus, if a radionuclide produced a bounding or screening-level dose (or concentrations) less than the screening criterion, it could be safely removed from further consideration. Several tiers of screening and bounding level analyses have been considered in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Groundwater and Intruder Radionuclide Screening

Solid Waste Management (SWM) operates the E-Area Low-Level Waste Facility (ELLWF) where low level on-site and off-site solid waste streams are buried. The facility has been in operation since late 1994 and is currently projected to remain in operation until 2065. This facility can accommodate a broad range of waste forms resulting from the six different types of disposal unit options (i.e., varying degrees of engineered barriers → trenches to concrete vaults). This facility is currently operating under a Performance Assessment (PA) issued back in 2008, along with several subsequent supporting Special Analyses (SA). The Savannah River National Laboratory (SRNL) developed the prior PAs and SAs and has been tasked to update the facility’s PA. For operating the E-Area facility, a Waste Inventory Tracking System (e.g., WITS) is actively employed by waste generators where every radionuclide entering the facility (to be buried in one of its many disposal units1) must be either directly or indirectly accounted for. Since there is a large number of radionuclides in existence (>3,000), the International Commission on Radiological Protection (ICRP-107) has provided guidance on the subset of radionuclides requiring further assessment in landfills such as the E-Area LLWF. The ICRP-107 publication provides critical radiological information on 1,252 radionuclides of 97 elements. This database is the critical starting point for developing a consistent inventory limit system. The explicit measurement and tracking of all 1,252 ICRP-107 radionuclides can be reduced when process knowledge, burial history, and radiological aspects are factored into conservative groundwater and intruder screening processes. Across the DOE complex these screening processes have been historically performed using the methodology suggested by the National Council on Radiation Protection and Measurements (NCRP) as presented in their original report (NCRP 1984) and then refined in a later report (NCRP 1996). In the recommended screening models employed within this report the traditional NCRP models are updated to better handle progeny and better reflect the known characteristics of E-Area. This improved screening process is referred to as the “NCRP-like” method. Various upgrades to the traditional NCRP methodology have been used by others (e.g., NRC funded effort by Kennedy and Strenge 1992). The more detailed models by Kennedy and Strenge (1992) were considered in this effort and are compared to the results from the more traditional NCRP-like models. The groundwater and inadvertent intruder screening analyses presented in this report start with this 1,252 radionuclide list and reduces it down to more manageable lists that are applicable to the various disposal unit types contained within E-Area. In order to reduce this starting list, some level of exposure risk must be considered acceptable. Historically, a dose (or concentration level) has been compared with a screening criterion set to 1% of a performance measure (e.g., a betagamma dose not to exceed the 4 mrem/yr beta-gamma performance measure x 0.01 = 0.04 mrem/yr). Thus, if a radionuclide produced a bounding or screening-level dose (or concentrations) less than the screening criterion, it could be safely removed from further consideration. Several tiers of screening and bounding level analyses have been considered in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Process Anomaly Detection for Sparsely Labeled Events in Nuclear Power Plants

An essential aspect of online monitoring, subtle anomaly detection increases the detection lead time for equipment failure and enables a nuclear power plant (NPP) to mitigate unexpected partial or full outages, resulting in significant cost saving to the plant. Once an anomaly is detected by plant staff, its cause and severity are investigated. Because the vast majority of anomalies require some level of investigation, including some that require time-consuming examination, before they are passed over to the engineering organization for further analysis, plants are often equipped with tools to assist the staff in performing anomaly detection. Those tools operate as a black box and are often based on statistical methods that establish sensor correlations using preconfigured mathematical models and flag correlation deviations as anomalies. Due to the number of anomalies detected at a given NPP on a daily basis, a significant number of flagged anomalies usually await examination for days or weeks. A primary cause of this backlog is that the methods used by the tools generate many false positives. Though this is usually attributed to oversensitive model settings due to very narrow normal operation bands, it can also be associated with the model development being inadequate for the process being monitored, or with missing model inputs that could have explained misclassified positives. The performance of anomaly detection tools impacts their plant acceptance and utilization, especially when the effort to address false positives generated by the tool depletes the value or cost saved by using that tool. Thus, means to advance anomaly detection performance have been investigated by the Department of Energy’s Light Water Reactor Sustainability program. Previous and ongoing efforts have targeted unsupervised machine-learning (ML) methods, which do not require the labeling of any data fed into the ML model. By contrast, in supervised anomaly detection methods, every data point is labeled as either a normal or abnormal process condition, and the model is trained to replicate the classification process. Supervised methods usually outperform unsupervised methods, due to the added value in differentiating normal from anomalous states of the monitored process. An NPP’s corrective action program requires it to track and document, via a dedicated report, the resolution of any issues that occur within the plant. Once created, each report is reviewed by a plant screening committee, and several classifications and decisions are made. Recently, a collaborating NPP developed an artificial intelligence and ML-based classifier to categorize a condition report (CR) into classes that can serve to label the data as normal or anomalous. Applying CRs as labels represents a semi-supervised use case. Semi-supervised ML assumes that labels exist for some data points (i.e., labeled anomalies, in this case) but not for the rest. In this effort, semi-supervised ML methods were used to fuse data from CRs with anomaly detection methods in order to test the hypothesis that partially labeled anomalies would improve the accuracy of the anomaly detection methods. Specifically, two methods were used. The first is the deep Semi-supervised Anomaly Detection (deep SAD) method, which can handle labels ranging from fully unsupervised to fully supervised cases. The second is a newly designed ML method developed specifically for this effort and referred to as the high-order feature (HOF)-based method. To evaluate these two methods in controlled environments, synthetic data generators were developed and used. The first datasets used a spring-mass-damper (SMD) system simulator commonly found in mechanical engineering references. This was used to create two use cases: a one- and a three-mass system. Anomalies were introduced by changing the spring and damper coefficients while the system was actuated by random forces. The second datasets used the commercial Dymola-Modelica software to build a simplified nuclear reactor model. Anomalies were added in the form of corrupted sensor readings and/or control commands. The deep SAD method was tested using the SMD system, while the HOF method was tested using both datasets. Application of the deep SAD semi-supervised ML method demonstrated that labels can generate increased confidence in detecting true anomalies. This helped increase the number of true positives and decrease the number of false negatives—something that would aid in addressing the backlog of possible anomalies. Application of the HOF method demonstrated that labels can aid in down selecting from a candidate set of features to a more optimal subset in order to better differentiate between normal and anomalous conditions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation

In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-reference methods fall short, as the electronic structure can significantly change during bond breaking. As generating training data for partially broken bonds is a challenging task, even state-of-the-art reactive machine learning interatomic potentials (MLIPs) often fail to predict reliable BDEs and smooth dissociation curves. By contrast, simple and inexpensive physics-based models, such as the well-established Morse potential, do not suffer from any such limitations. This work leverages the Morse potential to improve reactive MLIPs by augmenting the training data set with inexpensive Morse data along the dissociation pathways. Further, this physics-constrained data augmentation (PCDA) approach results in MLIPs with smooth bond dissociation curves as well as near coupled-cluster level BDEs, all without requiring any expensive multireference quantum mechanical calculations. A case study for methane combustion demonstrates how the PCDA approach can improve an existing reactive MLIP, namely, ANI-1xnr. In conclusion, not only are the BDEs and bond dissociation curves for all radicals and molecules significantly improved compared to ANI-1xnr but the PCDA-trained MLIP retains the reliability of ANI-1xnr when performing reactive molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

LUMINOUS SATELLITES VERSUS DARK SUBHALOS: CLUSTERING IN THE MILKY WAY

The observed population of the Milky Way satellite galaxies offers a unique testing ground for galaxy formation theory on small scales. Our novel approach was to investigate the clustering of the known Milky Way satellite galaxies and to quantify the amount of substructure within their distribution using a two-point correlation function statistic in each of three spaces: configuration space, line-of-sight velocity space, and four-dimensional (4D) phase space. These results were compared to those for three sets of subhalos in the Via Lactea II cold dark matter (CDM) simulation defined to represent the luminous dwarfs. We found no evidence at a significance level above 2{sigma} of substructure within the distribution of the Milky Way satellite galaxies in any of the three spaces. The 'luminous' subhalo sets are more strongly clustered than are the Milky Way satellites in all three spaces and over a broader range of scales in 4D phase space. Each of the 'luminous' subhalo sets are clustered as a result of substructure within their line-of-sight velocity space distributions at greater than 3{sigma} significance, whereas the Milky Way satellite galaxies are randomly distributed in line-of-sight velocity space. While our comparison is with only one CDM simulation, the inconsistencies between the Milky Way satellite galaxies and the Via Lactea II subhalo sets for all clustering methods suggest a potential new 'small-scale' tension between CDM theory and the observed Milky Way satellites. Future work will obtain a more robust comparison between the observed Milky Way satellites and CDM theory by studying additional simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Systematic Evaluation of Stochastic Methods in Power System Scheduling and Dispatch with Renewable Energy

As more wind power and other renewable resources are being integrated into the electric power grid, the forecast uncertainty brings operational challenges for the power system operators. In this report, different operational strategies for uncertainty management are presented and evaluated. A comprehensive and consistent simulation framework is developed to analyze the performance of different reserve policies and scheduling techniques under uncertainty in wind power. Numerical simulations are conducted on a modified version of the IEEE 118-bus system with a 20% wind penetration level, comparing deterministic, interval, and stochastic unit commitment strategies. The results show that stochastic unit commitment provides a reliable schedule without large increases in operational costs. Moreover, decomposition techniques, such as load shift factor and Benders decomposition, can help in overcoming the computational obstacles to stochastic unit commitment and enable the use of a larger scenario set to represent forecast uncertainty. In contrast, deterministic and interval unit commitment tend to give higher system costs as more reserves are being scheduled to address forecast uncertainty. However, these approaches require a much lower computational effort Choosing a proper lower bound for the forecast uncertainty is important for balancing reliability and system operational cost in deterministic and interval unit commitment. Finally, we find that the introduction of zonal reserve requirements improves reliability, but at the expense of higher operational costs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

An Explainable Machine-Learning Model for Compensatory Reserve Measurement: Methods for Feature Selection and the Effects of Subject Variability

Tracking vital signs accurately is critical for triaging a patient and ensuring timely therapeutic intervention. The patient’s status is often clouded by compensatory mechanisms that can mask injury severity. The compensatory reserve measurement (CRM) is a triaging tool derived from an arterial waveform that has been shown to allow for earlier detection of hemorrhagic shock. However, the deep-learning artificial neural networks developed for its estimation do not explain how specific arterial waveform elements lead to predicting CRM due to the large number of parameters needed to tune these models. Alternatively, we investigate how classical machine-learning models driven by specific features extracted from the arterial waveform can be used to estimate CRM. More than 50 features were extracted from human arterial blood pressure data sets collected during simulated hypovolemic shock resulting from exposure to progressive levels of lower body negative pressure. A bagged decision tree design using the ten most significant features was selected as optimal for CRM estimation. This resulted in an average root mean squared error in all test data of 0.171, similar to the error for a deep-learning CRM algorithm at 0.159. By separating the dataset into sub-groups based on the severity of simulated hypovolemic shock withstood, large subject variability was observed, and the key features identified for these sub-groups differed. This methodology could allow for the identification of unique features and machine-learning models to differentiate individuals with good compensatory mechanisms against hypovolemia from those that might be poor compensators, leading to improved triage of trauma patients and ultimately enhancing military and emergency medicine.

60 APPLIED LIFE SCIENCES↗

A mono-dimensional nuclear fuel performance analysis code, PUMA, development from a coupled approach

Multidimensional-multi-physical phenomena in nuclear fuels are treated as a set of mono-dimensional-coupled problems which encompass heat, displacement, fuel constituent redistribution, and fission gas release. Rather than uncoupling these coupled equations as in conventional fuel performance analysis codes, efforts are put into to obtain fully coupled solutions by relying on the recent advances of numerical analysis. Through this approach, a new SFR metal fuel performance analysis code, called PUMA (Performance of Uranium Metal fuel rod Analysis code) is under development. Although coupling between temperature and fuel constituent was made easily, the coupling between the mechanical equilibrium equation and a set of stiff kinetics equations for fission gas release is accomplished by introducing one-level Newton scheme through backward differentiation formula. Displacement equations from 1D finite element formulation of the mechanical equilibrium equation are solved simultaneously with stress equation, creep equation, swelling equation, and FGR equations. Calculations was made successfully such that the swelling and the hydrostatic pressure are interrelated each other. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗