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DOE OSTI2015

NetMOD v. 1.0

NetMOD is a tool to model the performance of global ground-based explosion monitoring systems. The version 2.0 of the software supports the simulation of seismic, hydroacoustic, and infrasonic detection capability. The tool provides a user interface to execute simulations based upon a hypothetical definition of the monitoring system configuration, geophysical properties of the Earth, and detection analysis criteria. NetMOD will be distributed with a project file defining the basic performance characteristics of the International Monitoring System (IMS), a network of sensors operated by the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO). Network modeling is needed to be able to assess and explain the potential effect of changes to the IMS, to prioritize station deployment and repair, and to assess the overall CTBTO monitoring capability currently and in the future. Currently the CTBTO uses version 1.0 of NetMOD, provided to them in early 2014. NetMOD will provide a modern tool that will cover all the simulations currently available and allow for the development of additional simulation capabilities of the IMS in the future. NetMOD simulates the performance of monitoring networks by estimating the relative amplitudes of the signal and noise measured at each of the stations within the network based upon known geophysical principles. From these signal and noise estimates, a probability of detection may be determined for each of the stations. The detection probabilities at each of the stations may then be combined to produce an estimate of the detection probability for the entire monitoring network.

Merchant, Bion J↗

DOE OSTI2026

Stochastic Thermo-Hydro Modeling and Neural Network Surrogate Development for Thermal Resource Assessment of the Galleries-to-Calories Geobattery

The Galleries-to-Calories Geobattery concept explores the use of abandoned coal mine workings for large-scale thermal energy transport and storage. The system involves injecting waste heat from a supercomputing facility into flooded mine galleries, where groundwater flow can store and transport thermal energy for potential recovery in downgradient district heating and cooling applications. To evaluate the feasibility and performance of the Geobattery under geological and operational uncertainty, we developed a suite of stochastic thermo-hydrological (TH) simulations using Monte Carlo sampling of key uncertain parameters (e.g., permeability, porosity, thermal conductivity, specific heat capacity) and operating conditions (e.g., injection rate, injection temperature). Results identified injection rate and temperature as the most influential parameters governing thermal front propagation, while the geometry of the room-and-pillar structure played a critical role in directing the extent and orientation of thermal advancement. Optimal combinations of material properties for maximizing heat recovery were also determined. To address the high computational cost of coupled-process stochastic modeling, we trained a neural network surrogate model on 24,000 physics-based realizations, achieving an R² > 0.99 and MAE < 0.1 for temperature predictions at monitoring locations. This surrogate enabled an additional 100,000 realizations for global sensitivity analysis and probabilistic thermal resource assessment. The integrated stochastic physics–surrogate modeling framework offers a computationally efficient tool for quantifying uncertainty, identifying key drivers, and informing early-stage design decisions for Geobattery systems.

15 - GEOTHERMAL ENERGY↗

DOE OSTI2018

Impact of hydrate saturation on water permeability in hydrate-bearing sediments

Permeability of the hydrate-bearing sediments vitally affects the hydrate dissociation process as well as the rate and efficiency of gas production. Reported permeability values are observed to be widely are very scattered owing to the dependence on multiple factors such as experimental conditions and test procedures. It is critical that the permeability is measured accurately to enable prediction of long-term gas production using numerical simulation for an economic development of hydrate-bearing reservoirs. In this study, the tetrahydrofuran (THF) hydrates that exhibit pore habits of the pore-filling pattern are formed in sediments, and the water permeability is quantified as a function of hydrate saturation. The results reveal that a decrease in the permeability for an increase in the hydrate saturation. Based on the measured values that are bounded by Kozeny grain-coating and pore-filling models, the fitting parameters of the empirical permeability models are indicated for use in numerical simulation of long-term hydrate dissociation. Wave velocity measurements reveal pore habits of pore-filling pattern of THF hydrates in the sediments with S h < 0.5, and a gradual transition to patchy and load-bearing pore-habits when S h > 0.6. The numerical simulation results obtained using the complementary pore-network model suggest that the THF hydrates in the sediments may form in small clusters with an average patch size of ~4 pores.

58 GEOSCIENCES↗

DOE OSTI2025

Coherency-Constrained Spectral Clustering for Power Network Reduction

This paper presents a methodology for reducing the complexity of large-scale power network models using spectral clustering, aggregation of electrical components, and cost function approximation. Two approaches are explored using unconstrained and constrained spectral clustering to determine areas for effective system reduction. Once the system areas are determined, both loads and generators by type are aggregated, and their new cost function is approximated through polynomial curve-fitting or statistical methods. The performance of reduced networks is evaluated in terms of their ability to follow the true daily cost of the original system over a 24-hour period considering a set of several days. Two test systems are taken as test beds. Application of the methodology to a modified version of the IEEE 39-bus system reduces it from 17 generators to a 4-bus system and 9 generators with about 93% of accuracy. Similarly, the IEEE 118-bus system is reduced from 19 generators to a 3-bus system with three aggregated units achieving over 99% of accuracy. These findings address scalability challenges and enhance accuracy for high and mid-loading level conditions, and by aggregating thermal units with similar cost functions.

42 ENGINEERING↗

DOE OSTI2024

Upsampling Monte Carlo Reactor Simulation Tallies in Depleted Sodium-Cooled Fast Reactor Assemblies Using a Convolutional Neural Network

The computational demand of neutron Monte Carlo transport simulations can increase rapidly with the spatial and energy resolution of tallied physical quantities. Convolutional neural networks have been used to increase the resolution of Monte Carlo simulations of light water reactor assemblies while preserving accuracy with negligible additional computational cost. Here, we show that a convolutional neural network can also be used to upsample tally results from Monte Carlo simulations of sodium-cooled fast reactor assemblies, thereby extending the applicability beyond thermal systems. The convolutional neural network model is trained using neutron flux tallies from 300 procedurally generated nuclear reactor assemblies simulated using OpenMC. Validation and test datasets included 16 simulations of procedurally generated assemblies, and a realistic simulation of a European sodium-cooled fast reactor assembly was included in the test dataset. We show the residuals between the high-resolution flux tallies predicted by the neural network and high-resolution Monte Carlo tallies on relative and absolute bases. The network can upsample tallies from simulations of fast reactor assemblies with diverse and heterogeneous materials and geometries by a factor of two in each spatial and energy dimension. The network’s predictions are within the statistical uncertainty of the Monte Carlo tallies in almost all cases. This includes test assemblies for which burnup values and geometric parameters were well outside the ranges of those in assemblies used to train the network.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Predicting octane number from microscale flame dynamics

The standard method for measuring the octane number of fuels requires large sample volumes (~1L) and access to a Cooperative Fuel Research (CFR) engine. This method reliably quantifies the knock resistance of fuels in spark ignition engines, however the large sample volume requirement prevents testing of new experimental fuels (often produced in quantities of just ~1 mL), and the large equipment size impedes mobile, decentralized testing of remote fuel supplies. When direct measurements of octane number are impractical, other methods are needed. Micro flow reactors have shown promise in measuring ignition characteristics that are sensitive to octane number, and they are compact and operate on small volumes (~1 mL). This study uses simulations to demonstrate that measurements of the unsteady flame dynamics in a micro flow reactor can provide valuable data for accurate octane number predictions. Simulations of the flow reactor are used to obtain ignition characteristics for over 200 ethanol-toluene primary reference fuels (ETPRF) and 21 biofuel blends. A feed forward neural network is trained using the micro flow reactor ignition characteristics, fuel properties, and known research octane number (RON) and motor octane number (MON) for the ETPRF fuels. Here, the neural network is able to predict the RON and MON of the biofuel blends to within 2 octane number on average. Prediction results are compared to other methods available in the literature. Additional neural network models are trained that show improved prediction accuracy as additional fuel training data becomes available.

02 PETROLEUM↗

DOE OSTI2023

Mechanisms of metabolic adaptation in the duckweed Lemna gibba: an integrated metabolic, transcriptomic and flux analysis

Abstract Background Duckweeds are small, rapidly growing aquatic flowering plants. Due to their ability for biomass production at high rates they represent promising candidates for biofuel feedstocks. Duckweeds are also excellent model organisms because they can be maintained in well-defined liquid media, usually reproduce asexually, and because genomic resources are becoming increasingly available. To demonstrate the utility of duckweed for integrated metabolic studies, we examined the metabolic adaptation of growing Lemna gibba cultures to different nutritional conditions. Results To establish a framework for quantitative metabolic research in duckweeds we derived a central carbon metabolism network model of Lemna gibba based on its draft genome. Lemna gibba fronds were grown with nitrate or glutamine as nitrogen source. The two conditions were compared by quantification of growth kinetics, metabolite levels, transcript abundance, as well as by 13 C-metabolic flux analysis. While growing with glutamine, the fronds grew 1.4 times faster and accumulated more protein and less cell wall components compared to plants grown on nitrate. Characterization of photomixotrophic growth by 13 C-metabolic flux analysis showed that, under both metabolic growth conditions, the Calvin-Benson-Bassham cycle and the oxidative pentose-phosphate pathway are highly active, creating a futile cycle with net ATP consumption. Depending on the nitrogen source, substantial reorganization of fluxes around the tricarboxylic acid cycle took place, leading to differential formation of the biosynthetic precursors of the Asp and Gln families of proteinogenic amino acids. Despite the substantial reorganization of fluxes around the tricarboxylic acid cycle, flux changes could largely not be associated with changes in transcripts. Conclusions Through integrated analysis of growth rate, biomass composition, metabolite levels, and metabolic flux, we show that Lemna gibba is an excellent system for quantitative metabolic studies in plants. Our study showed that Lemna gibba adjusts to different nitrogen sources by reorganizing central metabolism. The observed disconnect between gene expression regulation and metabolism underscores the importance of metabolic flux analysis as a tool in such studies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Improving Solar and Solar+Storage Screening Techniques to Reduce Utility Interconnection Time and Costs (Final Technical Report)

Residential PV installations have increased rapidly over the last decade, and the increased application volume has caused permitting delays and lower overall adoption rates. In this project, we developed and evaluated whether data-driven secondary modeling and screening techniques can help utilities assess customer applications more accurately than traditional screening shortcuts. Secondary topologies are predicted using decision trees and commonly available information, such as service transformer, customer, and street locations. Conductors were predicted using a logistic regression method based on real world object (RWO) types, service transformer ratings, conductor length, and distance to transformer. After developing the combined primary and secondary distribution network model, hosting capacity results were used to train a random forest model to predict the pass/fail likelihood of a customer application. Powerflow based models with predicted secondaries and data-driven methods both increased the screening success rate, relative to common utility heuristics, by as much as 55 percentage points. Data-driven screening techniques were described by one utility as a "right-sized" approach for residential customers given the low-risk of small errors and the high-cost of accurate modeling.

14 SOLAR ENERGY↗

NASA NTRS2014

Modeling Increased Complexity and the Reliance on Automation: FLightdeck Automation Problems (FLAP) Model

This paper highlights the development of a model that is focused on the safety issue of increasing complexity and reliance on automation systems in transport category aircraft. Recent statistics show an increase in mishaps related to manual handling and automation errors due to pilot complacency and over-reliance on automation, loss of situational awareness, automation system failures and/or pilot deficiencies. Consequently, the aircraft can enter a state outside the flight envelope and/or air traffic safety margins which potentially can lead to loss-of-control (LOC), controlled-flight-into-terrain (CFIT), or runway excursion/confusion accidents, etc. The goal of this modeling effort is to provide NASA's Aviation Safety Program (AvSP) with a platform capable of assessing the impacts of AvSP technologies and products towards reducing the relative risk of automation related accidents and incidents. In order to do so, a generic framework, capable of mapping both latent and active causal factors leading to automation errors, is developed. Next, the framework is converted into a Bayesian Belief Network model and populated with data gathered from Subject Matter Experts (SMEs). With the insertion of technologies and products, the model provides individual and collective risk reduction acquired by technologies and methodologies developed within AvSP.

Ancel, Ersin↗

NASA NTRS2011

Data Farming and Defense Applications

.Data farm,ing uses simulation modeling, high performance computing, experimental design and analysis to examine questions of interest with large possibility spaces. This methodology allows for the examination of whole landscapes of potential outcomes and provides the capability of executing enough experiments so that outliers might be captured and examined for insights. It can be used to conduct sensitivity studies, to support validation and verification of models, to iteratively optimize outputs using heuristic search and discovery, and as an aid to decision-makers in understanding complex relationships of factors. In this paper we describe efforts at the Naval Postgraduate School in developing these new and emerging tools. We also discuss data farming in the context of application to questions inherent in military decision-making. The particular application we illustrate here is social network modeling to support the countering of improvised explosive devices.

Horne, Gary↗

DOE OSTI2022

MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks

Abstract We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal–organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal stabilities. We obtain over 2,000 solvent removal stability measures from text mining and 3,000 thermal decomposition temperatures from thermogravimetric analysis data. We assess the validity of our NLP methods and the accuracy of our extracted data by comparing to a hand-labeled subset. Machine learning (ML, i.e. artificial neural network) models trained on this data using graph- and pore-geometry-based representations enable prediction of stability on new MOFs with quantified uncertainty. Our web interface, MOFSimplify, provides users access to our curated data and enables them to harness that data for predictions on new MOFs. MOFSimplify also encourages community feedback on existing data and on ML model predictions for community-based active learning for improved MOF stability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Introducing the 9500 Node Distribution Test System to Support Advanced Power Applications: An Operations-Focused Approach

The 9500 Node Test System is a representative section of distribution power system model developed as a part of the GridAPPS-D™ project, an effort funded by DOE as a part of the Grid Modernization Lab Consortium (GMLC) program. The test system was developed to fulfill a growing need to represent the rapidly evolving state of electric distribution systems by combining elements of legacy infrastructure systems, modern feeder topologies, and an anticipated future with smart grid technologies. It also provides a network model capable of supporting the simulation of operational scenarios such as the ones in a utility distribution control center. This test system allows the evaluation of the performance of advanced power applications in real-time, such as one that simulates the operations of an Advanced Distribution Management Systems (ADMS), Distributed Energy Resource Management Systems (DERMS), etc. in a Distribution control center. This model is an extension of the widely used IEEE 8500 Node Test Feeder and is currently being validated to become an IEEE test case to help increase adoption and widespread usage among both academia and industry. It is a full-size model representative of a section of a utility’s distribution system with multiple feeders fed from different substations. The model includes multiple distribution circuits, a sub-transmission system, multiple substations, behind the meter customer rooftop photovoltaics (PV), and multiple utility-scale distributed energy resources. To enable accurate simulations of operational scenarios, the 9500 Node Test System is designed to support procedure-based operations, with the ability to realistically demonstrate switching operations, feeder reconfiguration, adjustment of volt-var control equipment, dispatch of distributed generation, and response to planned and unplanned outages. The 9500 Node Test System includes three radial distribution feeders with 12.3 MVA of average load, consisting of both medium voltage and low voltage equipment each supplied by a different distribution substation. The three distribution feeders are connected to each other through Normally-Open switches which can be closed when needed to simulate restoration scenarios due to a fault. One feeder represents today’s grid with low penetration of customer-side renewables. The second represents a potential future grid with microgrids and 100% renewable penetration. The third has no customer generation resources, a district steam plant, and a utility-scale solar farm. The three diverse circuits were created to allow the simulation of both today’s situation as well as potential future scenarios. All three feeders have customers connected by low-voltage secondary triplex lines. This test system meets all requirements outlined in the report for creating a simulation environment that would enable discussion between key technical stakeholders as well as having the potential to accelerate operational application development and their subsequent testing and integration. The new model is a possible representation of what we believe the distribution grid may look like in the future: a high penetration of renewables, reconfigurable radial and mesh topology, numerous DERs, islanded microgrids, and significantly increased data and measurement density. The system supports both the solution of existing and newer algorithms but also enables the evaluation of applications in a realistic operational environment defined by task oriented procedural steps that represent the interaction between the control center operator and field personnel.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1992

Incorporation of varying types of temporal data in a neural network

Most neural network models do not specifically deal with temporal data. Handling of these variables is complicated by the different uses to which temporal data are put, depending on the application. Even within the same application, temporal variables are often used in a number of different ways. In this paper, types of temporal data are discussed, along with their implications for approximate reasoning. Methods for integrating approximate temporal reasoning into existing neural network structures are presented. These methods are illustrated in a medical application for diagnosis of graft-versus-host disease which requires the use of several types of temporal data.

Cohen, M. E.↗

DOE OSTI2025

Predictive Modeling and Uncertainty Quantification in Condition Monitoring of Active Components: A Reactor Coolant Pump Use Case

This work develops data-driven models for onset of thermal barrier leakage in reactor coolant pumps. It incorporates uncertainty quantification to enhance the reliability and robustness of pre- dictions. Using synthetic data generated by the Generic Pressurized Water Reactor simulator, realistic degradation scenarios were simulated across lifecycle stages—beginning, middle, and end of life. Key variables, including differential pressure, flow rate, vibration, and temperatures, were analyzed using machine learning framework. The fully connected neural network models demonstrated exceptional performance, achieving R2 scores exceeding 0.99 and root mean square errors as low as around 8.23 × 10-2 gallon per minute (gpm) for the three stages of the lifecy- cle. UQ analysis further validated the model’s robustness, with narrow uncertainty bounds during steady-state operations and appropriately wider bounds during transitional phases, reflecting the physical behavior of the system. This work addresses important gaps in real-time condition moni- toring and regulatory compliance by integrating advanced condition monitoring technologies with UQ into IST programs. The ability to detect thermal barrier leakage early and quantify prediction reliability supports optimizing maintenance strategies while ensuring nuclear power plants’ safe and reliable operation.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2015

Metabolic Model-Based Integration of Microbiome Taxonomic and Metabolomic Profiles Elucidates Mechanistic Links between Ecological and Metabolic Variation

ABSTRACT Multiple molecular assays now enable high-throughput profiling of the ecology, metabolic capacity, and activity of the human microbiome. However, to date, analyses of such multi-omic data typically focus on statistical associations, often ignoring extensive prior knowledge of the mechanisms linking these various facets of the microbiome. Here, we introduce a comprehensive framework to systematically link variation in metabolomic data with community composition by utilizing taxonomic, genomic, and metabolic information. Specifically, we integrate available and inferred genomic data, metabolic network modeling, and a method for predicting community-wide metabolite turnover to estimate the biosynthetic and degradation potential of a given community. Our framework then compares variation in predicted metabolic potential with variation in measured metabolites’ abundances to evaluate whether community composition can explain observed shifts in the community metabolome, and to identify key taxa and genes contributing to the shifts. Focusing on two independent vaginal microbiome data sets, each pairing 16S community profiling with large-scale metabolomics, we demonstrate that our framework successfully recapitulates observed variation in 37% of metabolites. Well-predicted metabolite variation tends to result from disease-associated metabolism. We further identify several disease-enriched species that contribute significantly to these predictions. Interestingly, our analysis also detects metabolites for which the predicted variation negatively correlates with the measured variation, suggesting environmental control points of community metabolism. Applying this framework to gut microbiome data sets reveals similar trends, including prediction of bile acid metabolite shifts. This framework is an important first step toward a system-level multi-omic integration and an improved mechanistic understanding of the microbiome activity and dynamics in health and disease. IMPORTANCE Studies characterizing both the taxonomic composition and metabolic profile of various microbial communities are becoming increasingly common, yet new computational methods are needed to integrate and interpret these data in terms of known biological mechanisms. Here, we introduce an analytical framework to link species composition and metabolite measurements, using a simple model to predict the effects of community ecology on metabolite concentrations and evaluating whether these predictions agree with measured metabolomic profiles. We find that a surprisingly large proportion of metabolite variation in the vaginal microbiome can be predicted based on species composition (including dramatic shifts associated with disease), identify putative mechanisms underlying these predictions, and evaluate the roles of individual bacterial species and genes. Analysis of gut microbiome data using this framework recovers similar community metabolic trends. This framework lays the foundation for model-based multi-omic integrative studies, ultimately improving our understanding of microbial community metabolism.

Noecker, Cecilia↗

NASA NTRS1989

Computational chaos in massively parallel neural networks

A fundamental issue which directly impacts the scalability of current theoretical neural network models to massively parallel embodiments, in both software as well as hardware, is the inherent and unavoidable concurrent asynchronicity of emerging fine-grained computational ensembles and the possible emergence of chaotic manifestations. Previous analyses attributed dynamical instability to the topology of the interconnection matrix, to parasitic components or to propagation delays. However, researchers have observed the existence of emergent computational chaos in a concurrently asynchronous framework, independent of the network topology. Researcher present a methodology enabling the effective asynchronous operation of large-scale neural networks. Necessary and sufficient conditions guaranteeing concurrent asynchronous convergence are established in terms of contracting operators. Lyapunov exponents are computed formally to characterize the underlying nonlinear dynamics. Simulation results are presented to illustrate network convergence to the correct results, even in the presence of large delays.

Barhen, Jacob↗

DOE OSTI2025

Evaluating the limitations of Bayesian metabolic control analysis

AbstractBayesian Metabolic Control Analysis (BMCA) has emerged as a promising framework for inferring metabolic control coefficients in data-limited scenarios by integrating Bayesian inference with linlog rate laws. However, its predictive accuracy and limitations remain underexplored. This study systematically evaluates BMCA’s ability to infer elasticity values, flux control coefficients (FCCs), and concentration control coefficients (CCCs) under varying data availability conditions using three synthetic metabolic network models. Our findings highlight the strengths and weaknesses of BMCA, guiding its application in metabolic engineering and emphasizing the need for methodological refinements.Author summaryUnderstanding how enzymes control metabolic pathways is crucial for optimizing biomanufacturing and synthetic biology applications. Bayesian Metabolic Control Analysis (BMCA) is a promising computational method that integrates Bayesian inference with metabolic control analysis to estimate key control parameters, even in cases with limited experimental data. However, the accuracy and limitations of BMCA remain unclear. In this study, we systematically evaluate BMCA using three synthetic metabolic networks to determine how different types of physiological data impact its predictive performance. We find that BMCA requires flux and enzyme concentration data for accurate predictions, while external metabolite concentrations contribute little. Additionally, BMCA fails to predict elasticity values beyond a magnitude of 1.5 and reliably infer allosteric regulation, even when strong regulatory interactions exist. In addition, BMCA does not accurately rank metabolic control points, which may limit its utility in identifying key enzymes in engineered pathways. Our work provides practical insights into when and how BMCA can be applied, guiding future research in metabolic modeling and control analysis.

Shin, Janis (ORCID:0000000216572455)↗

DOE OSTI2023

Comparative Study of High-Resolution LysB29(Nε-myristoyl) des(B30) Insulin Structures Display Novel Dynamic Causal Interrelations in Monomeric-Dimeric Motions

The treatment of insulin-dependent diabetes mellitus is characterized by artificial supplementation of pancreatic β-cell ability to regulate sugar levels in the blood. Even though various insulin analogs are crucial for reasonable glycemic control, understanding the dynamic mechanism of the insulin analogs may help to improve the best-protracted insulin analog to assist people with type 1 diabetes (T1D) to live comfortably while maintaining tight glycemic control. Here, we present the high-resolution crystal structure of NN304, known as insulin detemir, to 1.7 Å resolution at cryogenic temperature. We computationally further investigated our crystal structure’s monomeric-dimeric conformation and dynamic profile by comparing it with a previously available detemir structure (PDB ID: 1XDA). Our structure (PDB ID: 8HGZ), obtained at elevated pH, provides electrostatically triggered minor movements in the equilibrium between alternate conformational substates compared to the previous structure, suggesting it might induce an intermediate state in the dissociation pathway of the insulin detemir’s hexamer:dihexamer equilibrium. Supplemented with orientational cross-correlation analysis by a Gaussian network model (GNM), this alternate oligomeric conformation offers the distinct cooperative motions originated by loose coupling of distant conformational substates of a protracted insulin analog that has not been previously observed.

59 BASIC BIOLOGICAL SCIENCES↗