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At least 487 records · Page 27

Adaptive Activation Functions Accelerate Convergence in Deep and Physics-informed Neural Networks

We employ adaptive activation functions for regression in deep and physics-informed neural networks (PINNs) to approximate smooth and discontinuous functions as well as solutions of linear and nonlinear partial differential equations. In particular, we solve the nonlinear Klein-Gordon equation, which has smooth solutions, the nonlinear Burgers equation, which can admit high gradient solutions, and the Helmholtz equation. We introduce a scalable hyper-parameter in the activation function, which can be optimized to achieve best performance of the network as it changes dynamically the topology of the loss function involved in the optimization process. The adaptive activation function has better learning capabilities than the traditional one (fixed activation) as it improves greatly the convergence rate, especially at early training, as well as the solution accuracy. To better understand the learning process, we plot the neural network solution in the frequency domain to examine how the network captures successively different frequency bands present in the solution. We consider both forward problems, where the approximate solutions are obtained, as well as inverse problems, where parameters involved in the governing equation are identified. Our simulation results show that the proposed method is a very simple and effective approach to increase the efficiency, robustness and accuracy of the neural network approximation of nonlinear functions as well as solutions of partial differential equations, especially for forward problems. We theoretically prove that in the proposed method, gradient descent algorithms are not attracted to suboptimal critical points or local minima.

machine leaning, Bad minima, Inverse problems, Phy↗

An 802pW 93% Peak Efficiency Buck Converter with 5.5×10 6 Dynamic Range Featuring Fast DVFS and Asynchronous Load-Transient Control

Here this paper presents a buck converter with sub-nW quiescent power, high efficiency, and a wide dynamic range for ultra-low-power (ULP) IoT SoCs. To optimize the SoC power consumption, the buck converter supports fast dynamic voltage and frequency scaling (DVFS) and enables fast load-transient response (FLTR) through asynchronous control. In addition, the buck converter is fully self-contained with all features integrated on chip including a proposed adaptive deadtime controller. Fabricated in 65nm CMOS, measurement results show the buck converter has an 802pW quiescent power at 1.5V input voltage and a 93% peak efficiency. The measured dynamic range is from 0.5nW to 2.75mW, which is over 6 orders of magnitude. The measured voltage droop is 54mV for a 45nA-to-1mA load current step thanks to the asynchronous load-transient detector. The buck converter achieves the highest efficiency and widest dynamic range among all the state-of-the-art sub-nW switching voltage regulators, which makes it well suited for power management in ULP SoCs.

42 ENGINEERING↗

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Building Battery Energy Storage System Performance Data into an Economic Assessment

Economic assessments of battery energy storage systems (BESSs) rely on optimal dispatch methods to capture temporal interdependency of BESS operations and coupling among different grid applications. Many existing BESS economic assessment studies are based on a simplified first-order scalar model using BESS nameplate numbers. Such a method cannot accurately capture varying capabilities and nonlinear dynamics of a BESS, leading to inaccurate assessment results. This paper presents a practical implementation of performance data into the economic assessment of the BESSs recently developed within the Snohomish Public Utility District system in Washington State. Extensive testing conducted over multiple seasons is used to assess the technical performance and develop high-fidelity models of the BESSs. A dynamic programming algorithm is proposed to optimally dispatch the BESSs and assess the potential benefits from stacked value streams. The proposed method can be adapted for the economic assessment of other BESSs with different applications.

Wu, Di↗

A Fast Dynamic Internal Predictive Power Scheduling Approach for Power Management in Microgrids: Preprint

This paper presents a Dynamic Internal Predictive Power Scheduling (DIPPS) approach for optimizing power management in microgrids, particularly focusing on external power exchanges among diverse prosumers. DIPPS utilizes a dynamic objective function with a time-varying binary parameter to control the timing of power transfers to the external grid, facilitated by efficient usage of energy storage for surplus renewable power. The microgrid power scheduling problem is modeled as a mixed-integer nonlinear programming (MINLP-PS) and subsequently transformed into a mixed-integer linear programming (MILPPS) optimization through McCormick's relaxation to reduce computational complexity. A predictive window window with 6 data points is solved at an average of 0.92s, a 97.6% improvement over the 38.27s required for the MINLP-PS formulation, implying the numerical feasibility of the DIPPS approach for real-time implementation. Finally, the approach is validated against a static objective using real-world load data across three case studies with different time-varying parameters, demonstrating the ability of DIPPS to optimize power exchanges and efficiently utilize distributed resources while shifting the external power transfers to specified time durations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs

The Presidential Symposium (PRES) at the 2025 Fall Meeting, hosted by the President’s Office and Energy and Fuels Division, American Chemical Society (ACS) in Washington, DC, brought together a diverse group of chemists, engineers, and materials scientists working in battery materials & systems, automation and artificial intelligence from academia, industry, and national laboratories. The accelerating demand for high-performance, scalable, and sustainable energy storage has catalyzed a paradigm shift in how materials are dis-covered, devices are engineered, and systems are optimized. This Presidential Symposium, entitled “Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling Driving Next-Gen Breakthroughs”, brings together global leaders to unveil transformative strategies anchored in the AAA framework: Artificial Intelligence, Automation, and Advanced Modeling. Artificial Intelligence is redefining the frontiers of energy storage by enabling predictive design, real-time optimization, and intelligent control across diverse chemistries and architectures. Automation is streamlining the synthesis, characterization, and testing of battery materials, dramatically accelerating innovation cycles and unlocking scalable solutions for grid and mobility applications. Advanced Modeling, spanning atomic to system-level scales, provides unprecedented insight into electrochemical dynamics, degradation pathways, and thermal behavior, particularly when coupled with physics-informed machine learning and digital twin technologies. Digital twins, in turn, leverage the AAA framework by integrating real-time data, physics-based models, and AI predictions into dynamic virtual replicas, enabling proactive diagnostics, optimization, and system resilience. Together, these synergistic pillars are not only re-shaping the scientific landscape but also forging a new era of reproducible, data-driven, and resilient energy storage innovation. In conclusion, this symposium marks a pivotal moment in the convergence of computational intelligence and experimental rigor, charting the course for next-generation breakthroughs in lithium-ion, solid-state, and flow battery technologies.

Artificial Intelligence (AI)↗

Optimization of spray breakup model parameters for predicting fuel spray and film characteristics in gasoline direct injection engines

This study investigated the behavior of gasoline direct injection (GDI) sprays using computational fluid dynamics (CFD). The authors developed an approach to identify optimal spray breakup model parameters by evaluating an error function across numerous simulations, with the goal of minimizing discrepancies from experimental data. Using the optimal setup, the simulated spray matched well with projected liquid volume distributions, liquid penetration, and spray width measured in a constant-pressure continuous-flow chamber. To further validate the approach, the same setup was tested across various fuels, injectors, and operating conditions. Subsequently, the optimal setup, along with a recently developed spray-wall interaction model, were applied to a direct-injection spark-ignited engine under late-injection conditions to predict and evaluate fuel film formation and evolution at varying engine coolant temperatures. Here, with the centrally mounted injector directing the spray toward the piston, simulations indicated that the spray tends to impinge on the piston surface. The proposed simulation framework also accurately captured the aggregate film area on the piston surface, aligning with previously published experimental results. Moreover, simulations showed that increasing the coolant temperature from cold start conditions (333 K) to warm conditions (363 K) reduced the fuel mass deposited on the piston by roughly 50%. Furthermore, for the spray-guided engine configuration studied in this work, the CFD model predicted minimal film deposition on the spark plug electrodes regardless of the coolant temperatures due to a relatively weak in-cylinder flow during the compression phase.

Computational fluid dynamics (CFD)↗

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing Structure-Dependent TiS 2 /Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

As a promising layered electrode material, TiS 2 -based capacitive deionization (CDI) devices for water desalination have attracted significant attention. However, TiS 2 /H 2 O interfacial features, potentially important for device optimization, remain unidentified. Using Deep Potential Molecular Dynamics (DPMD), we characterized distinct aqueous interfaces introduced by four TiS 2 terminations expected to be present as water intercalates into TiS 2 , namely, Armchair, Zigzag, Zigzag-L, and Zigzag-R. First, we assessed important representative physical properties of the system to validate the deep potentials (DPs). DPMD simulations agree well with experiments and first-principles simulations, suggesting the DPs are accurate and reliable. Subsequent simulations of these TiS 2 /water interfaces revealed how TiS 2 surface termination influences the structure of interfacial water. This effect is most evident in the first and second water layers close to the TiS 2 surface, and more pronounced when spontaneous dissociative adsorption of water occurs. The extent of water dissociation on each surface was evaluated using enhanced sampling. Zigzag-L is the only interface where proton transfer from adsorbed water to TiS 2 surface S atoms is thermodynamically and kinetically favored. The coexistence of surface four-fold-coordinated Ti (Ti 4c ) and one-fold-coordinated S (S 1c ) is found to be essential to making proton transfer feasible on the Zigzag-L surface. Furthermore, remaining unprotonated S 1c atoms can act as good proton acceptors after water dissociation. Thus, TiS 2 with Zigzag-L termination may be a surface to avoid in CDI device construction, given that pH fluctuations adversely affect performance. Furthermore, this work provides new understanding of TiS 2 /H 2 O interfacial features that could aid future design and optimization of TiS 2 -based CDI devices for water desalination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics

Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.

machine learning↗

Economic dispatch for electricity merchant with energy storage and wind plant: State of charge based decision making considering market impact and uncertainties

Here this paper investigates how the market impact of electricity merchants and uncertainty of wind generation affect their co-optimized scheduling policy, specifically for merchants who have both energy storage and wind plants. In the existing literature, merchants' trading actions are usually assumed not to affect market prices; however, a large-scale energy storage merchant's actions can affect market prices. To this end, we approximate the electricity price by a linear function of the quantity of power traded by the merchant in the reward function to achieve decision-making incorporating the market impact. This paper utilizes the dynamic programming approach to analyze merchants' optimal multi-period decision-making incorporating market impact, uncertain wind generation, and energy storage constraints. First, our results demonstrate that for a merchant with co-located energy storage facilities and wind power plants, the energy storage's feasible state of charge (SOC) range can be segmented into four possible sub-ranges by three analytically developed SOC reference points. The unique optimal trading decision can be achieved by comparing the current energy inventory and the SOC references of the next period. Second, our results show that market impact and uncertainties substantially change the optimal storage scheduling policy by impacting the values of the reference points. To mitigate the negative effect of the merchant's market impact on buying and selling actions, the merchant may reduce the amount of generating or pumping electricity each period to maximize profit. Moreover, we identify and investigate the trade-off between market price and transaction quantity. Our findings provide co-optimized scheduling guidance for electricity merchants with co-located energy storage and renewable power plants systems.

17 WIND ENERGY↗

Superionic conduction using ion aggregates

Project objective: Engineer solid polymeric electrolytes with an optimized, self-assembled, ion network that conducts independently of polymer segmental dynamics. The goal of this project is to engineer an optimized, self-assembled ion aggregate network, by which we can incorporate an aggregate assisted, collective, superionic conduction paradigm into polymeric electrolytes. We do not seek to improve conductivity, although this is a likely result of our approach, but to propose systems in which collective motion is the main conduction mechanism. We believe that once such materials are identified, they will quickly become a subject of research in the solid polymer electrolyte community. With this in mind, we pursue three design strategies: increase ion content in PEG single ion conductors, use mixed anions (including divalent ions as crosslinkers), and introduce swelled polyanion/polycation complexes as a potential ion conducting material.

36 MATERIALS SCIENCE↗

CUDAMicroBench

CUDAMicroBench is a collection of fourteen microbenchmarks that demonstrate performance challenges in CUDA programming and techniques to optimize the CUDA programs to address these challenges. It also includes examples and techniques for using advanced CUDA features such as data shuffling between threads, dynamic parallelism, etc that can help users optimize the CUDA program for performance.

Liao, Chunhua↗

"Reducing Detailed Vehicle Energy Dynamics to Physics-Like Models"

The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and optimization, structurally simple approximations to the complex vehicle dynamics are needed that nevertheless reproduce the correct effective energy behavior. This work presents a systematic model reduction pipeline that starts from complex vehicle models based on the Autonomie software and derives a hierarchy of simplified models that are fast to evaluate, easy to disseminate in open-source frameworks, and compatible with optimization frameworks. The pipeline, based on a virtual chassis dynamometer and subsequent approximation strategies, is reproducible and is applied to six different vehicle classes to produce concrete explicit energy models that represent an average vehicle in each class and leverage the accuracy and validation work of the Autonomie software.

Khoudari, Nour↗

The matrix product approximation for the dynamic cavity method

Stochastic dynamics of classical degrees of freedom, defined on vertices of locally tree-like graphs, can be studied in the framework of the dynamic cavity method which is exact for tree graphs. Such models correspond for example to spin-glass systems, Boolean networks, neural networks, and other technical, biological, and social networks. The central objects in the cavity method are edge messages—conditional probabilities of two vertex variable trajectories. In this paper, we discuss a rather pedagogical derivation for the dynamic cavity method, give a detailed account of the novel matrix product edge message (MPEM) algorithm for the solution of the dynamic cavity equation as introduced, and present optimizations and extensions. Matrix product approximations of the edge messages are constructed recursively in an iteration over time. Computation costs and precision can be tuned by controlling the matrix dimensions of the MPEM in truncations. Without truncations, the dynamics is exact. Data for Glauber–Ising dynamics shows a linear growth of computation costs in time. In contrast to Monte Carlo simulations, the approach has a much better error scaling. Hence, it gives for example access to low probability events and decaying observables like temporal correlations. Here, we discuss optimized truncation schemes and an extension that allows to capture models which have a continuum time limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Computer-controlled finishing via dynamically constraint position-velocity-time scheduler

In a Computer Numerical Controlled (CNC) finishing process, the target material removal from an optical surface is guided by the convolution between the influence function of a machine tool and its dwell time at certain points over the surface. To reduce dynamics stressing and increase machining efficiency, the dwell time must be converted to varying velocities, which are the actual inputs to the machine tool controller. Conventionally, the conversion assumed constant acceleration and relied on linear motion interpolation, which caused discontinuities in velocities. This unsmooth motion affects the material removal distribution, and, thus, the accuracy of the finished surface shape. Many modern CNC machines support the smoother, cubic-polynomial interpolated Position-Velocity-Time (PVT) motion mode; however, the conventional scheduler may fail to provide suitable velocities for the PVT. Here in this study answers this challenge by proposing a novel PVT-based velocity scheduler that achieves smooth motion while considering CNC dynamic limits. Firstly, the principle of the PVT is explained, and the PVT-based velocity scheduler is formulated. Secondly, a quadratic programming is used to optimize the velocities by imposing the CNC dynamic constraints and the C 1 continuities (zeroth and first derivatives are continuous) simultaneously. Thirdly, the smoothness and accuracy of the scheduled velocities are studied on different kinds of tool paths via simulation. Finally, a sub-0.3 nm level surface finishing experiment using ion beam figuring is demonstrated to verify the feasibility of the proposed method. The PVT-based scheduler and simulator code is open-sourced.

36 MATERIALS SCIENCE↗

Parametrized Hamiltonian simulation using quantum optimal control

Analog quantum simulation offers a hardware-specific approach to studying quantum dynamics, but mapping a model Hamiltonian onto the available device parameters requires matching the hardware dynamics. In this work, we introduce a paradigm for quantum Hamiltonian simulation that leverages digital decomposition techniques and optimal control to perform analog simulation. We validate this approach by constructing the optimal analog controls for a superconducting transmon device to emulate the dynamics of an extended Bose-Hubbard model. We demonstrate the role of control time, digital error, and pulse complexity, and we explore the accuracy and robustness of these controls. We conclude by discussing the opportunity for implementing this paradigm in near-term quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exploring the Photophysics of N-Type Polymer N2200

The polymer interphase is a complex environment comprised of polymer chains, solvent molecules, and electrolyte ions. However, the microenvironments that these ingredients produce is both poorly-understood and difficult to investigate given the system's inherent structural heterogeneity. Nonetheless, a fundamental understanding of the structure, electrochemical behavior, and excited-state dynamics is a key prerequisite to optimizing devices based on such a system - for instance, photoelectrochemical cells for the direct, light-driven production of solar hydrogen, which may minimize efficiency losses compared to sequential light harvesting and electrochemical hydrogen production in separate but linked devices. This work combines transient absorption (TA) spectroscopy, which is a powerful tool for the observation of a variety of excited states on a femto- to microsecond timescale, with time-resolved microwave conductivity (TRMC) spectroscopy, which selectively probes the dynamics of free charge carriers (FC), of a blend of a donor polymer (PTB7-Th) and acceptor polymer (N2200) in a bulk heterojunction. Initial results indicate an extension of FC lifetime and homogenization of the microenvironment on a whole-film level, not just at the surface of the polymer; however, many questions are still under active investigation, including the changes in energy of the involved polaron states, effective conjugation length, FC mobility and migration distance, etc. Additional experiments regarding the photoinitiated behavior of the blend in different environments and on different timescales are ongoing.

charge recombination↗