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At least 1,423 records · Page 79

Respecting causality for training physics-informed neural networks

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. Here we provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto–Sivashinsky equation in the chaotic regime, and the Navier–Stokes equations. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

97 MATHEMATICS AND COMPUTING↗

Numerical evaluation of AGR-2 fission product release

The AGR-2 experiment produced normal operation and accident condition fuel performance data for tri-structural isotropic (TRISO) particles with UCO and UO 2 kernels. Data for compacts with no failed particles and for compacts with one or more failed particles are available. To model the fission product diffusion and release from these compacts, it is important to consider the computational mesh as well as the heat conduction and mass diffusion properties of the materials in a TRISO particle. Code and solution verification studies with the Bison fuel performance code were performed to show that the code is computing correct solutions. Bison comparisons to post-irradiation examination data and PARFUME predictions were made for several sets of compacts. Furthermore, these comparisons considered silver, cesium, strontium, and krypton with and without failed particles. Bison predictions closely match those of PARFUME, while both codes generally overpredict post-irradiation examination data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Highly selective ion separations based on counter-flow electromigration in nanoporous membranes

Highly selective ion separations are vital for recovering important salts, and membrane-based techniques may enable environmentally friendly ion separations that operate continuously. This study demonstrates that simply opposing convective flow with electromigration in track-etched membranes leads to remarkable selectivities among monovalent ions. Because the membrane-pore diameters are orders of magnitude larger than the ion diameters, advection moves all ions at the same velocity, whereas electrophoretic velocities are proportional to ion mobilities. Thus during counter-flow cation electromigration, less mobile cations have lower electromigration velocity components and pass through porous membranes more rapidly than more mobile cations. Using membranes with 400 nm pores, counter-flow electromigration gives Li + /K + selectivities of 100 and Li + /Na + selectivities around 30 in mixed-salt studies. In this work, numerical simulations based on the extended Nernst-Planck equation agree with trends in experimental data and highlight the importance of high Péclet numbers, high current-to-flow ratios, and uniform current distributions for achieving high selectivities. Importantly, experimental separations give high selectivities at 0.3 M ionic strength and low Li + /K + ratios, which suggest these methods may also work in brine solutions. Nevertheless, energy costs for such separations are high.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards a predictive, physics-based friction model for the dynamics of jointed structures

Bolted connections are ubiquitous in mechanical designs and pose a significant challenge to understanding and predicting the vibration response of assembled structures. The present paper develops a physics-based rough contact model of the frictional interactions within a joint. This model sums over the probable interactions of asperities – defined as locally maximum surface features – to determine the contact forces. Here, the tangential contact forces vary smoothly between sticking and slipping and allow the model to better capture the qualitative trends of experimental amplitude dependent frequency and damping than previous studies. Furthermore, the novel model is generalized to allow for arbitrarily varying normal pressure including potential separation to better represent the interfacial dynamics. This includes developing a new, computationally tractable approximation to the analytical Mindlin partial slip solution for tangential loading of contacting spheres. Further, the results highlight the importance of accurately characterizing the as-built topology of the interface, the plastic behavior of the contacting asperities, the relevant length scale of asperities, and the eccentricity of asperities. A predictive friction coefficient based on plasticity provides a poor match to experiments, so fitting the friction coefficient is also considered. Numerical results are compared to experiments on the Brake-Reuß Beam to assess the predictive potential of the models. While blind predictions over-predict the slip limit, the current model presents a significant improvement in physics-based modeling and highlights areas for ongoing research.

42 ENGINEERING↗

Accelerating the Discovery of New, Single Phase High Entropy Ceramics via Active Learning

High-entropy ceramics have garnered interest due to their remarkable hardness, compressive strength, thermal stability, and fracture toughness; yet the discovery of new high-entropy ceramics (out of a tremendous number of possible elemental permutations) still largely requires costly, inefficient, trial-and-error experimental and computational approaches. The entropy forming ability (EFA) factor was recently proposed as a computational descriptor that positively correlates with the likelihood that a 5-metal high-entropy carbide (HECs) will form the desired single phase, homogeneous solid solution; however, discovery of new compositions is computationally expensive. If you consider 8 candidate metals, the HEC EFA approach uses 49 optimizations for each of the 56 unique 5-metal carbides, requiring a total of 2744 costly density functional theory calculations. Here, we describe an orders-of-magnitude more efficient active learning (AL) approach for identifying novel HECs. To begin, we compared numerous methods for generating composition-based feature vectors (e.g., magpie and mat2vec), deployed an ensemble of machine learning (ML) models to generate an average and distribution of predictions, and then utilized the distribution as an uncertainty. Here we then deployed an AL approach to extract new training data points where the ensemble of ML models predicted a high EFA value or was uncertain of the prediction. Our approach has the combined benefit of decreasing the amount of training data required to reach acceptable prediction qualities and biases the predictions toward identifying HECs with the desired high EFA values, which are tentatively correlated with the formation of single phase HECs. Using this approach, we increased the number of 5-metal carbides screened from 56 to 15,504, revealing 4 compositions with record-high EFA values that were previously unreported in the literature. Our AL framework is also generalizable and could be modified to rationally predict optimized candidate materials/combinations with a wide range of desired properties (e.g., mechanical stability, thermal conductivity).

36 MATERIALS SCIENCE↗

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Δ, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. In this work, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Δ. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Δ variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfvén wave resonances as rotation slows down. These are important features that can alter the non-axisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fast and flexible neutrino decoupling. Part I. The Standard Model

Cosmological determinations of the number of relativistic neutrino species, N eff , are becoming increasingly accurate, and further improvements are expected both from CMB and BBN data. Given this context, we update the evaluation of N eff and the current entropy density via the momentum-averaged approach. This allows for a numerically fast description of neutrino decoupling, easily portable to an array of new physics scenarios. We revisit all aspects of this approach, including collision terms with full electron mass dependence, finite temperature QED corrections to the equation of state, neutrino oscillations, and the modelling of neutrino ensembles with effective chemical potentials. For integrated observables, our results differ by less than 0.04% from the solution of the momentum-dependent evolution equation. We outline how to extend the approach to BSM settings, and will highlight its power in Part II. To facilitate the practical implementation, we release a Mathematica and python code within nudec_BSM_v2, easily linkable to BBN codes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Non-cooperative Game-based Approach to Distributed Beam Scheduling in Millimeter-Wave Networks

We consider the distributed beam scheduling problem in mm-Wave networks where the base stations may belong to different operators and there is no centralized coordination among them. Our goal is to design distributed beam scheduling algorithms such that the network utility, which is defined as a logarithm function of the average throughput of the user equipment, can be maximized. We propose a non-cooperative game-based scheduling approach where the base stations are modeled as players that greedily maximize their own utilities. The Nash Equilibrium (NE) then provides a distributed solution to the network utility maximization problem. By employing the Lyapunov optimization, the asymptotic optimality of the proposed scheduling can be guaranteed. We prove the existence and provide sufficient conditions which guarantee the uniqueness of the NE by establishing an equivalence to the Variational Inequality (VI) problem. We also propose a parallel power adaptation algorithm which is proved to converge to the NE. Numerical results show the superiority of the proposed scheduling over several distributed baseline schemes.

99 GENERAL AND MISCELLANEOUS↗

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Delta, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. Here, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Delta. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Delta variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfven wave resonances as rotation slows down. These are important features that can alter the nonaxisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

MHD instability↗

Applications of Measuring and Valuing Resilience in Energy Systems

The electricity sector is vulnerable to numerous hazards that are being exacerbated by climate change, which can cause an increase in the hazards' frequency and intensity. Consumers, system regulators, system operators, and communities are now preparing to mitigate the increased risks posed by climate change. New York State's energy infrastructure resilience can be increased with targeted investments including but not limited to installing emergency backup systems, integrating microgrid solutions, weatherizing buildings, increasing energy efficiency, adding redundancy, investing in restoration and recovery, and hardening critical components. Such investments can reduce the likelihood, impact, and consequences of disruptive events but can also increase capital and operating costs. A barrier to prioritizing investments in resilience is that there is no widely established method for quantifying and assigning the benefits of resilience investments across various stakeholders. Decision-makers need better information detailing the value of resilience improvements. Developing methods to quantify, value, and price resilience helps meet resilience needs in an effective manner that also supports broader societal welfare. This report lays out considerations for quantifying and valuing resilience, discusses the current state of resilience valuation tools, and provides case studies of resilience projects that demonstrate how resilience attributes could be measured while highlighting broader, project-specific challenges to increasing resilience. Further, we present insights into methods and challenges to measuring, valuing, and enacting resilience investments.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A dynamic 2D Borehole Thermal Energy Storage (BTES) model for enhanced computational efficiency

Progressing toward a future increasingly reliant on renewable energy sources, the development of effective, durable energy storage solutions becomes essential to balance supply and demand fluctuations. Borehole Thermal Energy Storage (BTES) is a long-duration thermal energy storage technology that captures excess heat generated from renewable energy sources and stores it underground for later use, enabling the efficient utilization of sustainable energy. This approach is particularly valuable in district energy networks when integrated with Ground Source Heat Pumps (GSHP) to provide stable heating and cooling. However, traditional three-dimensional (3D) numerical models of BTES systems demand extensive computational resources, limiting their practicality for real-time and large-scale applications. This study introduces a novel two-dimensional (2D) modeling approach that reduces computational costs while maintaining high accuracy. By employing a radial ring-based discretization method, the model simulates heat injection, retention, and retrieval dynamics over seasonal cycles. A new thermal-mass weighted-average temperature parameter is introduced to evaluate the performance of BTES systems. Model validation against FEFLOW simulations demonstrates a 17-fold improvement in computational speed compared to traditional Computational Fluid Dynamics (CFD) models while achieving a mean absolute percentage error (MAPE) of 2 % during charging and 4 % during discharging. Additionally, a trade-off analysis between computational efficiency and accuracy is conducted, ensuring the model's applicability for real-world scenarios. The findings of this research contribute to the development of computationally efficient BTES models, facilitating better optimization, control, and integration into renewable energy systems. This work provides a foundation for further studies in techno-economic analysis, multi-year performance evaluation, and real-time operational strategies for BTES applications, supporting a more sustainable energy future.

2D modeling↗

Evaluation of data driven low-rank matrix factorization for accelerated solutions of the Vlasov equation

Low-rank methods have shown success in accelerating simulations of a collisionless plasma described by the Vlasov equation, but still rely on computationally costly linear algebra every time step. We propose a data-driven factorization method using artificial neural networks, specifically with convolutional layer architecture, that trains on existing simulation data. At inference time, the model outputs a low-rank decomposition of the distribution field of the charged particles, and we demonstrate that this step is faster than the standard linear algebra technique. Numerical experiments show that the method achieves comparable reconstruction accuracy for interpolation tasks, generalizing to unseen test data in a manner beyond just memorizing training data; patterns in factorization also inherently followed the same numerical trend as those within algebraic methods (e.g., truncated singular-value decomposition). However, when training on the first 70% of a time-series data and testing on the remaining 30%, the method fails to meaningfully extrapolate. Despite this limiting result, the technique may have benefits for simulations in a statistical steady-state or otherwise showing temporal stability. These results suggest that while the model offers a computationally efficient alternative for datasets with temporal stability, its current formulation is best suited for interpolation rather than for predicting future states in time-evolving systems. This study thus lays the groundwork for further refinement of neural network-based approaches to low-rank matrix factorization in high-dimensional plasma simulations.

97 MATHEMATICS AND COMPUTING↗

Continuous-time look-ahead flexible ramp scheduling in real-time operation

This paper develops a novel continuous-time look-ahead optimization model for co-optimizing balancing energy and flexible ramp products in real-time power systems operation. In addition, a continuous-time day-ahead operation model is developed to commit and schedule an adequate subset of generating units for providing balancing energy and ramping requirements in real-time operation. The up and down flexible ramp products are defined as continuous-time decision trajectories that continuously supply the real-time up and down ramping requirements of the system. The deliverability of flexible ramp products is secured through reserving the respective power requirements in generation capacity constraints of generating units. A function space solution method is proposed to reduce the dimensionality of day-ahead and real-time models through projecting them into finite-dimensional function spaces spanned by Bernstein polynomials, where the real-time operation decisions are modeled with a higher accuracy level than day-ahead decisions. Simulations are conducted on the IEEE-RTS system using CAISO load data, and the numerical results showcase the effectiveness of the proposed model in supplying the energy and flexible ramp requirements and avoiding ramping scarcity in the system, while reducing the operation costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗

Multi-parametric analysis for mixed integer linear programming: An application to transmission upgrade and congestion management

Upgrading the capacity of existing transmission lines is essential for meeting the growing energy demands, facilitating the integration of renewable energy, and ensuring the security of the transmission system. This study focuses on the selection of lines whose capacities and by how much should be expanded from the perspective of the Independent System Operators (ISOs) to minimize the total system cost. We employ advanced multi-parametric programming and an enhanced branch-and-bound algorithm to address complex mixed-integer linear programming (MILP) problems, considering multi-period time constraints and physical limitations of generators and transmission lines. To characterize the various decisions in transmission expansion, we model the increased capacity of existing lines as parameters within a specified range. This study first relaxes the binary variables to continuous variables and applies the Lagrange method and Karush-Kuhn-Tucker (KKT) conditions to obtain optimal solutions and identify critical regions associated with active and inactive constraints. Moreover, we extend the traditional branch-and-bound (B&B) method by determining the problem’s upper and lower bounds at each node of the B&B decision tree, helping to manage computational challenges in large-scale MILP problems. Here, we compare the difference between the upper and lower bounds to obtain an approximate optimal solution within the decision-makers’ tolerable error range. In addition, the first derivative of the objective function on the parameters of each line is used to inform the selection of lines for easing congestion and maximizing social welfare. Finally, the capacity upgrades are selected by weighing the reductions in system costs against the expense of upgrading line capacities. The findings are supported by numerical simulations and provide transmission-line planners with decision-making guidance.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Online State Estimation for Time-Varying Systems

The paper investigates the problem of estimating the state of a time-varying system with a linear measurement model; in particular, the paper considers the case where the number of measurements available can be smaller than the number of states. In lieu of a batch linear least-squares (LS) approach well-suited for static networks, where a sufficient number of measurements could be collected to obtain a full-rank design matrix the paper proposes an online algorithm to estimate the possibly time-varying state by processing measurements as and when available. The design of the algorithm hinges on a generalized LS cost augmented with a proximal-point-type regularization. With the solution of the regularized LS problem available in closed-form, the online algorithm is written as a linear dynamical system where the state is updated based on the previous estimate and based on the new available measurements. Conditions under which the algorithmic steps are in fact a contractive mapping are shown, and bounds on the estimation error are derived for different noise models. Numerical simulations are provided to corroborate the analytical findings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Osmotic Pressure Gradient Effects on Water Diffusion in Porous Rock: Can They Pervert Permeability Tests?

Abstract Generation of a large network of hydraulic cracks is of key importance not only for the success of fracking of shale but also for the recent scheme of sequestration of CO2 in deep formations of basalt and peridotite, which are mafic and ultramafic rocks that combine chemically with CO2. In numerical simulation of the creation of a fracture network in porous rock, an important goal is to enhance the rock permeability. The objective of this article is to calculate the effect of osmotic pressure gradients caused by gradients of concentration of the ions of Ca, Mg, Na, etc. on the effective permeability of the rock. The basic differential equations are formulated, and their explicit solutions for appropriate initial and boundary conditions are obtained under certain plausible simplifications. The main result is explicit approximate formulas for the critical time before which no water permeation through a test specimen can be observed. Depending on various parameters, this time can be unacceptably long, which is manifested as a zero water outflow. The solution may also explain the unreasonably small permeability values reported for some shales.

Mechanics↗

Parallel-in-Time Solution of Scalar Nonlinear Conservation Laws

Here, we consider the parallel-in-time solution of scalar nonlinear conservation laws in one spatial dimension. The equations are discretized in space with a conservative finite-volume method using weighted essentially nonoscillatory (WENO) reconstructions, and in time with high-order explicit Runge–Kutta methods. The solution of the global, discretized space-time problem is sought via a nonlinear iteration that uses a novel linearization strategy in cases of nondifferentiable equations. Under certain choices of discretization and algorithmic parameters, the nonlinear iteration coincides with Newton’s method, although, more generally, it is a preconditioned residual correction scheme. At each nonlinear iteration, the linearized problem takes the form of a certain discretization of a linear conservation law over the space-time domain in question. An approximate parallel-in-time solution of the linearized problem is computed with a single multigrid reduction-in-time (MGRIT) iteration; however, any other effective parallel-in-time method could be used in its place. The MGRIT iteration employs a novel coarse-grid operator that is a modified conservative semi-Lagrangian discretization and generalizes those we have developed previously for nonconservative scalar linear hyperbolic problems. Numerical tests are performed for the inviscid Burgers and Buckley–Leverett equations. For many test problems, the solver converges in just a handful of iterations with a convergence rate independent of mesh resolution, including problems with (interacting) shocks and rarefactions.

97 MATHEMATICS AND COMPUTING↗