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DOE OSTI2023

Enabling site-specific well leakage risk estimation during geologic carbon sequestration using a modular deep-learning-based wellbore leakage model

Geologic carbon sequestration (GCS) is a promising technology for mitigating net carbon emissions and growing climate concern by storing CO 2 in reservoirs. Oil and gas brownfields are an attractive option for CO 2 storage, but these sites have many historical wellbores from petroleum production and can be a potential leakage pathway for CO 2 or formation brine. Therefore, risk management of GCS operations requires an assessment of potential well leakage. Due to the high uncertainty of the system, stochastic approaches are ideal for quantifying the range of risk behaviors, but they must be computationally efficient in the face of complex physics. Here, we develop a new physics-centric deep learning wellbore model to predict the leakage of CO 2 and brine through leaky wellbores. Multi-physics numerical simulations were used to generate data sets, and physics-informed features were introduced. Neural networks were optimized with an automated searching algorithm. Feature analysis quantifies the impact of each feature on model prediction and confirms the role of physics-inspired parameters. The model shows high predictive performance across a wide range of geologic and injection conditions and well attributes. In conclusion, a case study illustrates how the model is applied to assess well leakage in GCS operations.

58 GEOSCIENCES↗

NASA NTRS1995

Discrete-time Markovian stochastic Petri nets

We revisit and extend the original definition of discrete-time stochastic Petri nets, by allowing the firing times to have a 'defective discrete phase distribution'. We show that this formalism still corresponds to an underlying discrete-time Markov chain. The structure of the state for this process describes both the marking of the Petri net and the phase of the firing time for each transition, resulting in a large state space. We then modify the well-known power method to perform a transient analysis even when the state space is infinite, subject to the condition that only a finite number of states can be reached in a finite amount of time. Since the memory requirements might still be excessive, we suggest a bounding technique based on truncation.

Ciardo, Gianfranco↗

DOE OSTI2024

Electron Glass Phase with Resilient Zhang-Rice Singlets in LiCu 3 ⁢O 3

LiCu 3 ⁢O 3 is an antiferromagnetic mixed valence cuprate where trilayers of edge-sharing Cu(II)O (3⁢d 9 ) are sandwiched in between planes of Cu(I) (3⁢d 10 ) ions, with Li stochastically substituting Cu(II). Angle-resolved photoemission spectroscopy (ARPES) and density functional theory reveal two insulating electronic subsystems that are segregated in spite of sharing common oxygen atoms: a Cu d z 2 /O p z derived valence band (VB) dispersing on the Cu(I) plane, and a Cu 3⁢d x 2 -y 2 /O 2⁢p x,y derived Zhang-Rice singlet (ZRS) band dispersing on the Cu(II)O planes. First-principle analysis shows the Li substitution to stabilize the insulating ground state, but only if antiferromagnetic correlations are present. Li further induces substitutional disorder and a 2D electron glass behavior in charge transport, reflected in a large 530 meV Coulomb gap and a linear suppression of VB spectral weight at E F that is observed by ARPES. Surprisingly, the disorder leaves the Cu(II)-derived ZRS largely unaffected. Finally, this indicates a local segregation of Li and Cu atoms onto the two separate corner-sharing Cu⁡(II)⁢O 2 sub-lattices of the edge-sharing Cu(II)O planes, and highlights the ubiquitous resilience of the entangled two hole ZRS entity against impurity scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Exploring Interferometry Diagnostics for Optical Stochastic Cooling at FAST/IOTA

Optical Stochastic Cooling (OSC) is an advanced beam-cooling technique that will precede the traditional stochastic cooling. This method leverages optical radiation and high-precision feedback to cool the particles more efficiently than traditional stochastic methods by more than three orders of magnitude. As such, it is an enabler for the development of next generation discovery science machines at the frontiers of energy and intensity. This paper focuses on the development of the second phase of OSC and improving extreme beam cooling technique in accelerators. Along with the assembly and use of an interferometer to provide diagnostics and optimization to OSC systems. The interferometer can allow for the observation and analysis of fringe patterns from a recreated simpler version in the laser room. By leveraging interferometric techniques, OSC can achieve higher efficiency, verification, stability and performance.

Teriba, Folashade↗

DOE OSTI2024

CI-MOR Final Report: Analysis and Validation of Critical Infrastructure Models using Model Order Reduction

This report summarizes the research and capabilities developed as part of the project “Analysis and Validation of Critical Infrastructure Models using Model Order Reduction” (CI-MOR) LDRD project. CI-MOR research enables the solution of large, complex optimization models that naturally arise in national security challenges involving critical infrastructures. Specifically, CI-MOR researchers developed methods to (1) rigorously approximate complex, nonlinear optimization formulations, (2) identify alternative near-optimal solutions, (3) accelerate optimization workflows used for complex applications, and (4) rigorously integrate domain knowledge in stochastic-process models. This report provides an overview of the research done in CI-MOR, and we describe application exemplars used to illustrate CI-MOR capabilities. Furthermore, we describe the software developed by CI-MOR that researchers can leverage to analyze new applications.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

Probabilistic Structural Analysis Theory Development

The objective of the Probabilistic Structural Analysis Methods (PSAM) project is to develop analysis techniques and computer programs for predicting the probabilistic response of critical structural components for current and future space propulsion systems. This technology will play a central role in establishing system performance and durability. The first year's technical activity is concentrating on probabilistic finite element formulation strategy and code development. Work is also in progress to survey critical materials and space shuttle mian engine components. The probabilistic finite element computer program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) is being developed. The final probabilistic code will have, in the general case, the capability of performing nonlinear dynamic of stochastic structures. It is the goal of the approximate methods effort to increase problem solving efficiency relative to finite element methods by using energy methods to generate trial solutions which satisfy the structural boundary conditions. These approximate methods will be less computer intensive relative to the finite element approach.

Burnside, O. H.↗

NASA NTRS1994

The CO/SiO radiative instability in cool star atmospheres revisited

We revisit the formation of radiative instabilities in cool star atmospheres and compare our results with those given by Muchmore, Nuth, & Stencel. We have considered the combined influence of CO and SiO molecules and have computed models for a grid of effective temperatures and geometrical dilution factors for the stellar radiation. Our results are based on the analysis of the energy balance of gas elements with prescribed thermodynamic properties. Our results show that radiative instabilities are most likely primarily caused by CO, whereas SiO is expected to play only a minor role, except when the CO density is reduced compared to Local Thermodynamic Equilibrium (LTE) values or the CO band can be assumed to be optically thick. The onset of radiative instabilities is expected to be strongly modified when dynamic phenomena such as stochastic shocks are present. Our results provide strong evidence that dust formation can most likely occur via a radiative instability alone. Therefore, we present a revised version of the Muchmore et al. dust formation paradigm, which also considers hydrodynamic cooling. The new paradigm is particularly relevant in cases where dust is formed relatively close to the stellar photosphere.

Cuntz, M.↗

NASA NTRSDate not supplied

Gradient-Based Optimization of the Common Research Model Wing Subject to CFD-Based Gust and Flutter Constraints

The linearized frequency-domain method was recently implemented in the stabilized finite element solver in NASA’s FUN3D code. Previous work by the authors used this method for enforcing flutter constraints during gradient-based optimizations. More recently, the solver was expanded to account for continuous (also known as stochastic) gust responses. This paper expands on recent Common Research Model wing optimization work, which demonstrated gradient-based optimization with flutter and stochastic gust constraints, among others. While that work utilized FUN3D for static aeroelastic solutions but relied on doublet lattice aerodynamics for gust and flutter responses, the present work replaces these unsteady aerodynamic analyses with those of FUN3D’s linearized frequency-domain solver. With analytic derivatives available, gradient-based optimization is performed through the use of the OpenMDAO/MPhys libraries with over 700 shape, structural, and aerodynamic design variables and over 10 nonlinear constraints. Comparisons of analysis results and optimized designs are made between doublet lattice and linearized frequency-domain solutions.

aeroelasticity↗

DOE OSTI2025

Reliability Analysis of Power Grids Considering Component Failures of Variable Energy Resources

This paper proposes an improved model for the reliability assessment of power systems considering component failures of variable energy resources (VER). The inherent intermittency of VER such as solar photovoltaic (PV) and wind farms, along with their susceptibility to component failures, present significant challenges to reliable system operation. These issues, combined with power grid operation and network constraints, complicate the reliable operation of VER-integrated power systems. Here, to address these concerns, this paper introduces a reliability assessment framework that considers VER input variability, its impact on component availability, and their resulting impact on overall system reliability. Stochastic models based on discrete Markov processes are developed to incorporate variable irradiance, wind speeds, and their effects on PV and wind component failure rates. A next-event and state transition-based approach is then developed to integrate the stochastic models into a mixed-timing sequential Monte Carlo simulation framework for composite reliability assessment. Case studies on the RTS-GMLC system demonstrate the effectiveness of the proposed model in evaluating the reliability of VER-integrated systems.

Pandit, Dilip [Sandia National Laboratories (SNL-N↗

DOE OSTI2025

Acoustic Tomography of the Atmosphere: A Large-Eddy Simulation Sensitivity Study

Accurate measurement of atmospheric turbulent fluctuations is critical for understanding environmental dynamics and improving models in applications such as wind energy. Advanced remote sensing technologies are essential for capturing instantaneous velocity and temperature fluctuations. Acoustic tomography (AT) offers a promising approach that utilizes sound travel times between an array of transducers to reconstruct turbulence fields. This study presents a systematic evaluation of the time-dependent stochastic inversion (TDSI) algorithm for AT using synthetic travel-time measurements derived from large-eddy simulation (LES) fields under both neutral and convective atmospheric boundary-layer conditions. Unlike prior work that relied on field observations or idealized fields, the LES framework provides a ground-truth atmospheric state, enabling quantitative assessment of TDSI retrieval reliability, sensitivity to travel-time measurement noise, and dependence on covariance model parameters and temporal data integration. A detailed sensitivity analysis was conducted to determine the best-fit model parameters, identify the tolerance thresholds for parameter mismatch, and establish a maximum spatial resolution. The TDSI algorithm successfully reconstructed large-scale velocity and temperature fluctuations with root mean square errors ( RMSE s) below 0.35 m/s and 0.12 K, respectively. Spectral analysis established a maximum spatial resolution of approximately 1.4 m, and reconstructions remained robust for travel-time measurement uncertainties up to 0.002 s. These findings provide critical insights into the operational limits of TDSI and inform future applications of AT for atmospheric turbulence characterization and system design.

17 WIND ENERGY↗

NASA NTRS1992

Experiments with recursive estimation in astronomical image processing

Recursive estimation concepts were applied to image enhancement problems since the 70's. However, very few applications in the particular area of astronomical image processing are known. These concepts were derived, for 2-dimensional images, from the well-known theory of Kalman filtering in one dimension. The historic reasons for application of these techniques to digital images are related to the images' scanned nature, in which the temporal output of a scanner device can be processed on-line by techniques borrowed directly from 1-dimensional recursive signal analysis. However, recursive estimation has particular properties that make it attractive even in modern days, when big computer memories make the full scanned image available to the processor at any given time. One particularly important aspect is the ability of recursive techniques to deal with non-stationary phenomena, that is, phenomena which have their statistical properties variable in time (or position in a 2-D image). Many image processing methods make underlying stationary assumptions either for the stochastic field being imaged, for the imaging system properties, or both. They will underperform, or even fail, when applied to images that deviate significantly from stationarity. Recursive methods, on the contrary, make it feasible to perform adaptive processing, that is, to process the image by a processor with properties tuned to the image's local statistical properties. Recursive estimation can be used to build estimates of images degraded by such phenomena as noise and blur. We show examples of recursive adaptive processing of astronomical images, using several local statistical properties to drive the adaptive processor, as average signal intensity, signal-to-noise and autocorrelation function. Software was developed under IRAF, and as such will be made available to interested users.

Busko, I.↗

NASA NTRS2003

The Aeronautical Data Link: Decision Framework for Architecture Analysis

A decision analytic approach that develops optimal data link architecture configuration and behavior to meet multiple conflicting objectives of concurrent and different airspace operations functions has previously been developed. The approach, premised on a formal taxonomic classification that correlates data link performance with operations requirements, information requirements, and implementing technologies, provides a coherent methodology for data link architectural analysis from top-down and bottom-up perspectives. This paper follows the previous research by providing more specific approaches for mapping and transitioning between the lower levels of the decision framework. The goal of the architectural analysis methodology is to assess the impact of specific architecture configurations and behaviors on the efficiency, capacity, and safety of operations. This necessarily involves understanding the various capabilities, system level performance issues and performance and interface concepts related to the conceptual purpose of the architecture and to the underlying data link technologies. Efficient and goal-directed data link architectural network configuration is conditioned on quantifying the risks and uncertainties associated with complex structural interface decisions. Deterministic and stochastic optimal design approaches will be discussed that maximize the effectiveness of architectural designs.

Morris, A. Terry↗

NASA NTRS2000

Estimation of EOP From VLBI: Direct Approach

The currently adopted strategy of Earth Orientation Parameters (EOP) estimation from Very Long Baseline Interferometry (VLBI) is to estimate six parameters: Universal Time 1 (UT1), UT1 rate, pole positions, and nutation offsets for each 24-hour session independently. Then the resulting time series of raw EOP are filtered and a regression analysis is performed to obtain nutation coefficients, polhode of the pole, and other physical parameters. Thus, the latter parameters are obtained indirectly in two stages. An alternative approach of direct estimation of the final EOP is presented. Pole coordinates and UT1 are considered as a sum of three components: the low-period component that is modeled by a cubic spline, the harmonic component that includes forced nutation, precession and sub-daily variations of EOP, and the stochastic component that is modeled by a linear spline with segment length 1-2 hours. All parameters are obtained in a single LSQ solution using all available data.

POLAR MOTION↗

NASA NTRS1988

Parallel discrete-event simulation of FCFS stochastic queueing networks

Physical systems are inherently parallel. Intuition suggests that simulations of these systems may be amenable to parallel execution. The parallel execution of a discrete-event simulation requires careful synchronization of processes in order to ensure the execution's correctness; this synchronization can degrade performance. Largely negative results were recently reported in a study which used a well-known synchronization method on queueing network simulations. Discussed here is a synchronization method (appointments), which has proven itself to be effective on simulations of FCFS queueing networks. The key concept behind appointments is the provision of lookahead. Lookahead is a prediction on a processor's future behavior, based on an analysis of the processor's simulation state. It is shown how lookahead can be computed for FCFS queueing network simulations, give performance data that demonstrates the method's effectiveness under moderate to heavy loads, and discuss performance tradeoffs between the quality of lookahead, and the cost of computing lookahead.

Nicol, David M.↗

DOE OSTI2023

Acute stress reduces population-level metabolic and proteomic variation

Abstract Background Variation in omics data due to intrinsic biological stochasticity is often viewed as a challenging and undesirable feature of complex systems analyses. In fact, numerous statistical methods are utilized to minimize the variation among biological replicates. Results We demonstrate that the common statistics relative standard deviation (RSD) and coefficient of variation (CV), which are often used for quality control or part of a larger pipeline in omics analyses, can also be used as a metric of a physiological stress response. Using an approach we term Replicate Variation Analysis (RVA), we demonstrate that acute physiological stress leads to feature-wide canalization of CV profiles of metabolomes and proteomes across biological replicates. Canalization is the repression of variation between replicates, which increases phenotypic similarity. Multiple in-house mass spectrometry omics datasets in addition to publicly available data were analyzed to assess changes in CV profiles in plants, animals, and microorganisms. In addition, proteomics data sets were evaluated utilizing RVA to identify functionality of reduced CV proteins. Conclusions RVA provides a foundation for understanding omics level shifts that occur in response to cellular stress. This approach to data analysis helps characterize stress response and recovery, and could be deployed to detect populations under stress, monitor health status, and conduct environmental monitoring.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A modified Susceptible-Infected-Recovered model for observed under-reported incidence data

Fitting Susceptible-Infected-Recovered (SIR) models to incidence data is problematic when not all infected individuals are reported. Assuming an underlying SIR model with general but known distribution for the time to recovery, this paper derives the implied differential-integral equations for observed incidence data when a fixed fraction of newly infected individuals are not observed. The parameters of the resulting system of differential equations are identifiable. Using these differential equations, we develop a stochastic model for the conditional distribution of current disease incidence given the entire past history of reported cases. We estimate the model parameters using Bayesian Markov Chain Monte-Carlo sampling of the posterior distribution. We use our model to estimate the transmission rate and fraction of asymptomatic individuals for the current Coronavirus 2019 outbreak in eight American Countries: the United States of America, Brazil, Mexico, Argentina, Chile, Colombia, Peru, and Panama, from January 2020 to May 2021. Our analysis reveals that the fraction of reported cases varies across all countries. For example, the reported incidence fraction for the United States of America varies from 0.3 to 0.6, while for Brazil it varies from 0.2 to 0.4.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗

NASA NTRS1985

The local characteristic function of interplanetary particle propagation

An easily measurable intensity function which characterizes the interplanetary propagation of charged solar flare particles is presented. This function is nearly time invariant during a solar event despite the large variations of intensity and anisotropy, but varies from event to event. It characterizes the systematic and stochastic forces of the interplanetary magnetic field which focus and scatter the particles in pitch angle. The model of focused transport shows that this function is essentially determined by the local shape and amplitude of the pitch angle diffusion coefficient kappa (mu) and by the local value of the focusing length. The time profile of the solar particle injection is typically of negligible influence. The local characteristic function may be used as a powerful new tool for a systematic analysis of flare particle angular distributions, Examples are given.

Green, G.↗