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

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At least 415 records · Page 23

GANISP (GAN-assisted Importance SPlitting)

Genealogical importance splitting marches towards a rare event by iteratively selecting and replicating realizations that are headed towards a rare event. The replication step is made difficult when applied to deterministic systems as the initial conditions of the offspring realizations need to be adjusted. Typically, a random perturbation is applied to the offspring. For some cases, this cloning technique may not be adequate and prevent variance reduction in the probability estimate. A GAN-based replication process is proposed to address this limitation. The perturbations applied to the clones are physically consistent instead of being randomly chosen. The proposed method allows reducing the variance in the probability estimation.

Hassanaly, Malik↗

2015 Madison County, Indiana, In the Moment Travel Study

The 2015 In the Moment Travel Study—a pilot study—captured the travel behavior and characteristics of residents in Madison County, Indiana. The Madison County Council of Governments sponsored the study, which was administered by Resource Systems Group and conducted from February to March 2015. It used an activity sampling or "random moments" sampling approach via a smartphone application to capture travel behavior and characteristics from the survey participants. This approach included brief smartphone interactions, e.g., a few minutes per interaction, conducted multiple times a day over multiple days, which was considered less burdensome than traditional household travel diary surveys, which often require 20-30 minutes in one sitting. This proof-of-concept study included households that also participated in the 2014 Heartland in Motion household travel diary survey. Because of this, an assessment of the accuracy and completeness of the collected smartphone application data and comparisons between the "random moments" sample method and traditional household travel surveys can conceivably be drawn.

1Hz data↗

Mu2e resonant extraction regulation system simulation in delivery ring

Mu2e is an upcoming experiment at Fermilab that relies on the slowly extracted 8 GeV proton beam from the Delivery Ring. The experiment imposes strong requirements on the spill uniformity. To address these requirements, the fast spill regulations system is being developed and commissioned. To inform this development and optimize the system performance we are carrying out the detailed simulations of the regulation process. The simulation includes the effect of six harmonic sextupoles that excite the third-integer resonance and three fast ramping quadrupoles that drive the horizontal tune to 29/3. The components of spill regulation system are designed to mitigate long-term drifts in the beam, ensuring stable operation over extended timescales, as well as addresses rapid variations within single spill. In this study, we review the regulation system design, simulation of the slow regulation, and the fast regulation PID regulation to curtail random variations in the extraction rate that could occur within a single spill.

Narayanan, Aakaash [Fermilab]↗

Loop current fluctuations and quantum critical transport

We study electrical transport at quantum critical points (QCPs) associated with loop current ordering in a metal, focusing specifically on models of the “Hertz-Millis” type. At the infrared (IR) fixed point and in the absence of disorder, the simplest such models have infinite DC conductivity and zero incoherent conductivity at nonzero frequencies. However, we find that a particular deformation, involving N N species of bosons and fermions with random couplings in flavor space, admits a finite incoherent, frequency-dependent conductivity at the IR fixed point, \sigma(\omega>0)\sim\omega^{-2/z} σ ( ω > 0 ) ∼ ω − 2 / z , where z z is the boson dynamical exponent. Leveraging the non-perturbative structure of quantum anomalies, we develop a powerful calculational method for transport. The resulting "anomaly-assisted large N N expansion" allows us to extract the conductivity systematically. Although our results imply that such random-flavor models are problematic as a description of the physical N = 1 N = 1 system, they serve to illustrate some general conditions for quantum critical transport as well as the anomaly-assisted calculational methods. In addition, we revisit an old result that irrelevant operators generate a frequency-dependent conductivity, \sigma(\omega>0) \sim \omega^{-2(z-2)/z} σ ( ω > 0 ) ∼ ω − 2 ( z − 2 ) / z , in problems of this kind. We show explicitly, within the scope of the original calculation, that this result does not hold for any order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Probabilistic learning on manifolds constrained by nonlinear partial differential equations for small datasets

A novel extension of the Probabilistic Learning on Manifolds (PLoM) is presented. It makes it possible to synthesize solutions to a wide range of nonlinear stochastic boundary value problems described by partial differential equations (PDEs) for which a stochastic computational model (SCM) is available and which depend on a vector-valued random control parameter. The cost of a single numerical evaluation of this SCM is assumed to be such that only a limited number of points can be computed for constructing the training dataset (small data). Each point of the training dataset is made up of realizations from a vector-valued stochastic process (the stochastic solution) and the associated random control parameter on which it depends. The presented PLoM constrained by PDE allows for generating a large number of learned realizations of the stochastic process and its corresponding random control parameter. These learned realizations are generated so as to minimize the vector-valued random residual of the PDE in the mean-square sense. Appropriate novel methods are developed to solve this challenging problem. Three applications are presented. The first one is a simple uncertain nonlinear dynamical system with a nonstationary stochastic excitation. The second one concerns the 2D nonlinear unsteady Navier–Stokes equations for incompressible flows in which the Reynolds number is the random control parameter. Here, the last one deals with the nonlinear dynamics of a 3D elastic structure with uncertainties. The results obtained make it possible to validate the PLoM constrained by stochastic PDE but also provide further validation of the PLoM without constraint.

Machine learning↗

Probabilistic evolution of stochastic dynamical systems: A meso-scale perspective

Stochastic dynamical systems arise naturally across nearly all areas of science and engineering. Typically, a dynamical system model is based on some prior knowledge about the underlying dynamics of interest in which probabilistic features are used to quantify and propagate uncertainties associated with the initial conditions, external excitations, etc. From a probabilistic modeling standing point, two broad classes of methods exist, i.e. macro-scale methods and micro-scale methods. Classically, macro-scale methods such as statistical moments-based strategies are usually too coarse to capture the multi-mode shape or tails of a non-Gaussian distribution. Micro-scale methods such as random samples-based approaches, on the other hand, become computationally very challenging in dealing with high-dimensional stochastic systems. In view of these potential limitations, a meso-scale scheme is proposed here that utilizes a meso-scale statistical structure to describe the dynamical evolution from a probabilistic perspective. The significance of this statistical structure is twofold. First, it can be tailored to any arbitrary random space. Second, it not only maintains the probability evolution around sample trajectories but also requires fewer meso-scale components than the micro-scale samples. To demonstrate the efficacy of the proposed meso-scale scheme, a set of examples of increasing complexity are provided. Connections to the benchmark stochastic models as conservative and Markov models along with practical implementation guidelines are presented.

97 MATHEMATICS AND COMPUTING↗

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Ultra-filtration(UF) units are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square (RMSE) metric. Accurate prediction of initial TMP is critical for optimizing CCRO operations, as it enables the development of robust modelling frameworks that enhance process efficiency and reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗

Evaluation of the Turbine Integrated Mortality Reduction (TIMR SM ) Technology as a Smart Curtailment Approach (Final Summary Report)

Wind energy is a crucial technology for achieving net-zero emissions by 2050. However, the growth and deployment of wind energy in North America have led to the deaths of many bat species due to operating wind turbines. Hundreds of thousands of bats are estimated to die at wind turbines annually in North America. Operational minimization, which includes feathering turbine blades and curtailment, has been documented to reduce bat fatality effectively. Curtailment refers to altering turbine operation based on wind speed, time of year, temperature, sensors, and activity models. However, when turbines are curtailed, they do not generate power, resulting in energy loss and revenue for wind energy facilities. The Electric Power Research Institute (EPRI) funded the development of Turbine Integrated Mortality Reduction (TIM SM ) Technology, which curtails turbine operation when bats are detected. The initial TIMR system research showed promising results, with an 85% reduction in overall bat fatalities and a 91% reduction for the little brown bat. However, these results were based on a single site during one fall season, and it was unclear if similar results could be replicated at other wind energy facilities. This research aimed to validate the TIMR system results from the prior field study at a second site in the U.S., estimate the power production and reduction in bat mortality at turbines with installed TIMR systems relative to blanket curtailment and fully operational turbines, test the TIMR system in two calendar years and during the summer and fall periods, and evaluate the operational and commercial characteristics of the TIMR system for potential wind industry adoption. The study was conducted at a 500.9-MW wind energy facility in southeast Adair County, Iowa. Three experimental treatments were involved in this randomized block design study: TIMR, Curtailment at 5.0 m/s, and Normal Operation. In 2021, three treatments were used at 18 turbines, expanding to four treatments across 36 turbines in 2022. The TIMR system worked as designed throughout the entire study; however, because of unexpected wind turbine operational challenges in 2021, there was not sufficient sample size to evaluate the treatment differences. In 2022, there were significant differences in fatality levels between treatment types and normal operating turbines. Curtailment at 5.0 m/s reduced fatalities by 30.8% compared to normal operations, and TIMR decreased fatalities by 48.6% compared to normal operations. Two different methods were used to evaluate the differences in energy loss for each treatment. The TIMR system resulted in 1.3% to 1.6 % annual energy loss in 2021 and 1.0% to 1.2 % in 2022. The Curtailment at 5.0 m/s resulted in 0.6% to 0.8 % annual energy loss in 2021 and 0.5% to 0.6 % in 2022. The project achieved all the stated objectives and demonstrated that TIMR is an effective technology that balances bat fatality reduction with energy generation. The results will support the deployment of TIMR and other acoustic sensor-based technologies. The research provides valuable insights into the impact of different treatments on fatality rates and energy outputs, contributing to the ongoing efforts to mitigate the environmental impact of wind energy.

17 WIND ENERGY↗

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Reverse Osmosis (RO) are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in (ultra-filtration) UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square error (RMSE) metric. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent covariates across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is studied for both direct and recursive RF modelling approaches across increasing forecast horizons. Accurate prediction of initial TMP is critical for optimizing RO operations, as it enables the development of robust modelling frameworks by accurately estimating membrane fouling trends, thereby enhancing process efficiency and long-term reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

A non‐intrusive domain‐decomposition model reduction method for linear steady‐state partial differential equations with random coefficients

Abstract Domain decomposition methods have been proved to be an effective strategy to reduce the dimension of parametric partial differential equations (PDEs). However, existing domain decomposition methods for parametric PDEs are usually intrusive, which means domain decomposition based solvers need to be implemented from scratch for each target parametric PDE. To address this issue, we develop a new non‐intrusive domain‐decomposition model reduction method for linear steady‐state PDEs with random‐field coefficients. As a variant of our previous work by Mu and Zhang, the new method only needs access to the final linear system, that is, the global stiffness matrix and the right hand side, of a deterministic PDE solver, in order to build a domain‐decomposition‐based reduced model without intrusive implementation from scratch. The key idea is to remove the interface condition between sub‐domains and rely on the correlation between columns of the linear system to couple the sub‐domains. The non‐intrusive feature enables the applicability of the proposed method to a broader class of uncertainty quantification problems, where many legacy codes/solvers can be fully reused by our method. Two numerical examples including diffusion equations with random diffusivity and convection‐dominated transport with random velocity, are provided to demonstrate the effectiveness and efficiency of our method.

Zhang, Guannan↗

Exploratory study reveals far reaching systemic and cellular effects of verapamil treatment in subjects with type 1 diabetes

Currently, no oral medications are available for type 1 diabetes (T1D). While our recent randomized placebo-controlled T1D trial revealed that oral verapamil had short-term beneficial effects, their duration and underlying mechanisms remained elusive. Now, our global T1D serum proteomics analysis identified chromogranin A (CHGA), a T1D-autoantigen, as the top protein altered by verapamil and as a potential therapeutic marker and revealed that verapamil normalizes serum CHGA levels and reverses T1D-induced elevations in circulating proinflammatory T-follicular-helper cell markers. RNA-sequencing further confirmed that verapamil regulates the thioredoxin system and promotes an anti-oxidative, anti-apoptotic and immunomodulatory gene expression profile in human islets. Moreover, continuous use of oral verapamil delayed T1D progression, promoted endogenous beta-cell function and lowered insulin requirements and serum CHGA levels for at least 2 years and these benefits were lost upon discontinuation. Thus, the current studies provide crucial mechanistic and clinical insight into the beneficial effects of verapamil in T1D.

60 APPLIED LIFE SCIENCES↗

Randomized Preconditioned Solvers for Strong Constraint 4D-Var Data Assimilation

The Strong Constraint 4D Variational (SC-4DVAR) data assimilation method is widely used in climate and weather applications. SC-4DVAR involves solving a minimization problem to compute the maximum a posteriori estimate, which we tackle using the Gauss-Newton method. The computation of the descent direction is expensive since it involves the solution of a large-scale and potentially ill-conditioned linear system, solved using the preconditioned conjugate gradient (PCG) method. Here, to address this cost, we efficiently construct scalable preconditioners using three different randomization techniques, which all rely on a certain low-rank structure involving the Gauss-Newton Hessian. The proposed techniques come with theoretical guarantees on the condition number, and at the same time, are amenable to parallelization. We also develop an adaptive approach to estimate the sketch size and choose between the reuse or recomputation of the preconditioner. We demonstrate the performance and effectiveness of our methodology on two representative model problems—the Burgers and barotropic vorticity equation—showing a drastic reduction in both the number of PCG iterations and the number of Gauss-Newton Hessian products after including the preconditioner construction cost.

Gauss-Newton↗

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Here, using the density functional theory-coupled Monte Carlo approach, we explored the chemical short-range order (SRO) and element segregation in equimolar CrMnFeCoNi alloy. We found that state-of-the-art approximation of random element distribution is only applicable at > 1100 K close to the melting temperature, while the Cr-Cr repulsion driving the system stabilization and accompanying the formation of cubic Cr sublattice, and mild Ni-Ni attraction are the most prominent pair interactions at lower temperatures. Chemical potential and vacancy formation energy calculations indicate that Cr is most sensitive to the local chemical environment, making Cr atoms most stabilized when the preferred SRO is introduced. While the vacancy formation is predicted equally probable among five constituting elements in the random solid solution, Cr and Ni atoms show the lowest vacancy formation energies in the structure with SRO. Furthermore, distinct element segregation was predicted in the vicinity of planar defects, including symmetric tilt grain boundary and stacking fault, which we correlated to the site- and chemistry-dependent atomic volume and bond lengths. It suggests that the local mechanical strain and bond energy induce the SRO development and element segregation: Namely, the system takes advantage of segregation of Ni atoms having large atomic volume or Cr-Cr pairs having elongated bond lengths to fill in the excess volume at defects that relaxes the mechanical strain field and optimizes bond energy distribution. The correlation between the SRO and properties of CrMnFeCoNi alloy needs further investigations, which is expected to greatly help understand and control the properties of high-entropy alloys.

36 MATERIALS SCIENCE↗

Plasmons in two-dimensional topological insulators

Here, we analyze collective excitations in models of two-dimensional topological insulators using the random phase approximation. In a two-dimensional extension of the Su-Schrieffer-Heeger model, edge plasmonic excitations with induced charge-density distributions localized at the boundaries of the system are found in the topologically nontrivial phase, dispersing similarly as one-dimensional bulk plasmons in the conventional Su-Schrieffer-Heeger chain. For two-dimensional bulk collective modes, we reveal regimes of enhanced interband wave function correlations, leading to characteristic hardening and softening of inter- and intraband bulk plasmonic branches, respectively. In the two-dimensional Haldane Chern insulator model, chiral, unidirectional edge plasmons in nano-ribbon architectures are observed, which can be characterized by an effective Coulomb interaction cross section. Bulk collective excitations in the two-dimensional Haldane model are shown to be originated by single-particle band structure details in different topological phases.

2-dimensional systems↗

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗

Controlled Formation of Conduction Channels in Memristive Devices Observed by X–ray Multimodal Imaging

Neuromorphic computing provides a means for achieving faster and more energy efficient computations than conventional digital computers for artificial intelligence (AI). However, its current accuracy is generally less than the dominant software-based AI. The key to improving accuracy is to reduce the intrinsic randomness of memristive devices, emulating synapses in the brain for neuromorphic computing. Here using a planar device as a model system, the controlled formation of conduction channels is achieved with high oxygen vacancy concentrations through the design of sharp protrusions in the electrode gap, as observed by X-ray multimodal imaging of both oxygen stoichiometry and crystallinity. Classical molecular dynamics simulations confirm that the controlled formation of conduction channels arises from confinement of the electric field, yielding a reproducible spatial distribution of oxygen vacancies across switching cycles. Furthermore, this work demonstrates an effective route to control the otherwise random electroforming process by electrode design, facilitating the development of more accurate memristive devices for neuromorphic computing.

36 MATERIALS SCIENCE↗