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At least 649 records · Page 36

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

The performance of lithium-ion batteries (LIB) using organic electrolytes strongly depends on the formation of a stable solid electrolyte interphase (SEI) film. Elucidating the dynamic evolution and spatial composition of the SEI can be very useful to study the stability of SEI components and help optimize the formation cycles of LIB. We propose a classical molecular dynamics simulation protocol for predicting the first stages of SEI formation using a reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. We accelerate the formation of SEI components near the anode surface by increasing the probability of reactions, implemented through a geometry matching scheme, followed by a force-field reconfiguration. We observe the formation of gases (C 2 H 4 ), inorganic (Li 2 CO 3 and LiF) and organic (LEDC) components. Finally, this protocol shows promise to be able to evaluate the effects of varying electrolyte compositions and additives on SEI layer structure and composition.

25 ENERGY STORAGE↗

Modelling belowground plant acclimation to low soil nitrogen – a heuristic optimality-based approach

Increased root growth to access greater soil mineral nitrogen resources and increased root exudation to stimulate microbial mineralization of soil organic nitrogen are widely observed plant acclimations to nitrogen limitation. However, their quantitative contribution to plant growth and ecosystem productivity remains largely elusive. Here, we present a novel optimality-based eco-evolutionary model in which plants dynamically regulate carbon partitioning between root growth and exudation to maximize their aboveground growth. Our simulations indicated that the availability of soil mineral and organic nitrogen as well as plant nitrogen demand and nitrogen uptake capacity shape optimal carbon partitioning between root growth and exudation. The simulated carbon allocation patterns aligned with empirical studies on belowground plant responses to varying soil nitrogen resources. Our eco-evolutionary approach represents a paradigmatic change in modelling plant nitrogen foraging, which is essential to generate hypotheses on optimal plant acclimation in future soil environments characterized by more erratic nitrogen availability.

Chakrawal, Arjun (ORCID:0000000345724347)↗

Pseudospectral convex optimization for on-ramp merging control of connected vehicles

It can be a daunting task for human drivers to merge into highways because of the intricate vehicle negotiations and potential risk within limited time and space. Connected vehicle (CV) technologies could be a solution to this problem and offer many benefits to the road safety, traffic mobility, and energy efficiency. However, real-time optimal control of CVs is still an open challenge, due to the nonlinear vehicle dynamics, non-convex fuel consumption model, and highly dynamic uncertain inter-vehicle interactions. To tackle these issues, a novel real-time optimal control approach that balances the computational efficiency and solution optimality is proposed for the purpose of onboard application. To this end, the pseudospectral collocation method is integrated with a sequential convex programming approach to develop two new optimization algorithms, which are implemented within a model predictive control (MPC) framework to allow for real-time generation of optimal merging speed profiles. One algorithm leverages the line search technique to improve convergence, and the other benefits from the trust region method for better computational efficiency. The optimality and convergence process of both proposed algorithms are investigated by comparing their solutions with a popular non-linear solver. Furthermore, simulation results show that the proposed methods outperform the benchmark in terms of computational cost, fuel consumption, and traffic efficiency. In particular, the proposed fuel-economy merging rule can save 57.1% fuel consumption on average on four different traffic volumes. Meanwhile, the proposed optimal control algorithms can reduce 2.2% travel time on average comparing to the “first-in-first-out” merging rule.

33 ADVANCED PROPULSION SYSTEMS↗

Optimizing Heat Recovery with Storage: Control Validation and Sensitivity Analysis of the Time-Independent Energy Recovery Plant Using Modelica

Heat recovery in large building central plants saves energy but traditionally requires simultaneous heating and cooling. The Time-Independent Energy Recovery (TIER) plant shifts this paradigm by integrating thermal energy storage (TES) to enable heat recovery regardless of concurrent demand, offering a highly efficient, space-saving solution to achieve California’s energy goals. However, its integration of heat recovery chillers, cooling-only chillers, cooling towers, and trim air-source heat pumps (ASHPs) creates growing control and sizing complexity. To overcome this, this study employs high-fidelity Modelica dynamic simulation to validate TIER control sequences and optimize equipment sizing. We translated the written Sequences of Operation into executable Control Description Language (CDL) to test logic against sub-hourly loads. This verification workflow successfully identified and resolved critical vulnerabilities, such as thermal storage freezing and equipment short-cycling, in a virtual environment prior to physical deployment. Then, the study analyzes TIER plant performance across three simulated building types in three locations, and a real building load profile, ensuring variety in heating and cooling loads, and simultaneity factors and explores sizing rules for the TES and ASHP capacity. The analysis shows that the TIER plant operates equipment efficiently leading to a plant SCOP of around 7.5 across all scenarios, higher than a traditional ASHP plant, and a viable pathway to de-risk complex system design and control through simulation to identify optimal designs that maximize energy efficiency, minimize operational costs, and ensure robust operation in varied environmental conditions, thereby facilitating the broader adoption of such a solution for large buildings.

Zanetti, Ettore↗

Design and Optimization of a Gas-Cooled, Airfoil Fin Microchannel Heat Exchanger

High-performance microchannel heat exchangers are needed to supply heat for power conversion for nuclear microreactors. An airfoil fin microchannel design, constructed of Alloy 617 with helium as the working fluid, was analyzed and optimized using a design of experiments with artificial intelligence and machine learning techniques. The use of airfoil fins offers the potential to reduce pressure drop across the heat exchanger, as compared to other types of channel configurations. A framework for topology optimization of airfoil fin PCHEs has been developed that can be readily extended to different fin sizes and shapes, as well as different inlet and operating conditions, materials of construction, and working fluids. An optimization procedure was developed that employs computational fluid dynamics for a set of design points identified using Latin hypercube sampling. STAR-CCM+ was used to analyze a simplified two-channel configuration where five parameters were varied – inlet angle, fin scale, extent of staggering, transverse and longitudinal pitches. Two methods were compared for generating surrogate models – a 5D polynomial and a regression neural network. A response surface approximation was created from the surrogate models and input to a genetic algorithm. The genetic algorithm identified a set of optimal points on the Pareto front. The optimal geometry was found across six channel Reynolds numbers ranging from 1000 to 5000 to analyze how varying inlet conditions affects the optimal design. A set of optimal designs that maximizes heat transfer and minimizes pressure drop was identified, and a thermal stress analysis was performed on the optimal design. This work has developed a digital framework for the expedient topology design and evaluation of PCHE designs for gas-cooled microreactor applications. Correlations for the Nusselt number and Darcy friction factor were developed that can be useful for thermal hydraulic analyses using system codes. A thermal stress analysis was conducted and a brief discussion of the status of code cases of PCHEs for nuclear applications is given. Testing and thermomechanical modeling is needed to facilitate future code compliance of PCHEs for high pressure and high temperature applications.

42 ENGINEERING↗

Optimal Zeno Dragging for Quantum Control: A Shortcut to Zeno with Action-Based Scheduling Optimization

The quantum Zeno effect asserts that quantum measurements inhibit simultaneous unitary dynamics when the “collapse” events are sufficiently strong and frequent. This applies in the limit of strong continuous measurement or dissipation. It is possible to implement a dissipative control that is known as “Zeno dragging” by dynamically varying the monitored observable, and hence also the eigenstates, which are attractors under Zeno dynamics. This is similar to adiabatic processes, in that the Zeno-dragging fidelity is highest when the rate of eigenstate change is slow compared to the measurement rate. We demonstrate here two theoretical methods for using such dynamics to achieve control of quantum systems. The first, which we shall refer to as “shortcut to Zeno,” is analogous to the shortcuts to adiabaticity (counterdiabatic driving) that are frequently used to accelerate unitary adiabatic evolution. In the second approach, we apply the Chantasri-Dressel-Jordan stochastic action [PRA 88, 042110 (2013)], and demonstrate that the extremal-probability readout paths derived from this are well suited to setting up a Pontryagin-style optimization of the Zeno-dragging schedule. A fundamental contribution of the latter approach is to show that an action suitable for measurement-driven control optimization can be derived quite generally from statistical arguments. Implementing these methods on the Zeno dragging of a qubit, we find that both approaches yield the same solution, namely, that the optimal control is a unitary that matches the motion of the Zeno-monitored eigenstate. We then show that such a solution can be more robust than a unitary-only operation and we comment on solvable generalizations of our qubit example embedded in larger systems. These methods open up new pathways toward systematically developing dynamic control of Zeno subspaces to realize dissipatively stabilized quantum operations. Published by the American Physical Society 2024

Physics↗

Enabling Dynamic Probabilistic Risk Assessment of Physical Security Using EMRALD and MAAP (Presentation)

The optimization of physical security in nuclear power plants requires sophisticated methodologies that integrate operator actions and plant behavior through advanced simulation tools. Idaho National Laboratory has developed the Modeling and Analysis for Safety and Security using the Dynamic EMRALD Framework (MASS-DEF) methodology, an approach that integrates force-on-force simulations, dynamic probabilistic risk assessment, and thermal hydraulics modeling to enhance security planning while reducing costs. A reduced order model for thermal hydraulic simulations performed by the Modular Accident Analysis Program (MAAP) was developed to evaluate reactor core behavior during attack scenarios. MAAP simulations are computationally intensive and must be run in a secure environment, complicating analysis and validation. By pre-computed scenario outcomes for a small number of modified parameters, the reduced order model significantly decreases the computational cost and enables offsite review of the results.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗

Sustainable hydrogen manufacturing via renewable-integrated intensified process for refueling stations

The widescale consumer adoption of hydrogen fuel cell electric vehicles (HFCEVs) is currently hindered by the high cost of small-scale hydrogen generation and the lack of extensive hydrogen refueling infrastructure. Natural gas-based hydrogen is cheaper when produced in large volumes but is also associated with high CO 2 emissions. To counter these challenges, we propose a hybrid approach where both natural gas and renewables are integrated in a synergistic manner using a dynamic process intensification technology that can be deployed on-site for meeting local demands of refueling stations. The technology is based on sorption enhanced steam methane reforming (SE-SMR) that utilizes a combination of reaction with in-situ CO 2 adsorption for enhancing process modularity, productivity and efficiency thereby outperforming conventional SMR at small scale. We develop a mixed integer linear programming (MILP)-based optimization framework for simultaneous design and scheduling of the SE-SMR process. The simultaneous optimization provides a synergistic combination whereby the renewables allow sustainable hydrogen manufacturing and the dynamic SE-SMR allows optimal use of the intermittency of the renewables. The U.S. nationwide analysis indicates that for futuristic renewable prices and a hydrogen production capacity of 2 ton/day, hydrogen can be produced at 50% less cost compared to the current cost of small-scale hydrogen generation. Finally, the city-wise analysis with varying hydrogen demand shows that even with just 5% HFCEV market penetration level, hydrogen production cost less than $3/kg can be obtained at small scales across the United States with even cheaper hydrogen for large cities.

08 HYDROGEN↗

Single Episode Policy Transfer in Reinforcement Learning

Transfer and adaptation to new unknown environmental dynamics is a key challenge for reinforcement learning (RL). An even greater challenge is performing near-optimally in a single attempt at test time, possibly without access to dense rewards, which is not addressed by current methods that require multiple experience rollouts for adaptation. To achieve single episode transfer in a family of environments with related dynamics, we propose a general algorithm that optimizes a probe and an inference model to rapidly estimate underlying latent variables of test dynamics, which are then immediately used as input to a universal control policy. This modular approach enables integration of state-of-the-art algorithms for variational inference or RL. Moreover, our approach does not require access to rewards at test time, allowing it to perform in settings where existing adaptive approaches cannot. In diverse experimental domains with a single episode test constraint, we report our method significantly outperforms existing adaptive approaches and shows favorable performance against baselines for robust transfer.

42 ENGINEERING↗

Scalable deep learning for watershed model calibration

Watershed models such as the Soil and Water Assessment Tool (SWAT) consist of high-dimensional physical and empirical parameters. These parameters often need to be estimated/calibrated through inverse modeling to produce reliable predictions on hydrological fluxes and states. Existing parameter estimation methods can be time consuming, inefficient, and computationally expensive for high-dimensional problems. In this paper, we present an accurate and robust method to calibrate the SWAT model (i.e., 20 parameters) using scalable deep learning (DL). We developed inverse models based on convolutional neural networks (CNN) to assimilate observed streamflow data and estimate the SWAT model parameters. Scalable hyperparameter tuning is performed using high-performance computing resources to identify the top 50 optimal neural network architectures. We used ensemble SWAT simulations to train, validate, and test the CNN models. We estimated the parameters of the SWAT model using observed streamflow data and assessed the impact of measurement errors on SWAT model calibration. We tested and validated the proposed scalable DL methodology on the American River Watershed, located in the Pacific Northwest-based Yakima River basin. Our results show that the CNN-based calibration is better than two popular parameter estimation methods (i.e., the generalized likelihood uncertainty estimation [GLUE] and the dynamically dimensioned search [DDS], which is a global optimization algorithm). For the set of parameters that are sensitive to the observations, our proposed method yields narrower ranges than the GLUE method but broader ranges than values produced using the DDS method within the sampling range even under high relative observational errors. The SWAT model calibration performance using the CNNs, GLUE, and DDS methods are compared using R 2 and a set of efficiency metrics, including Nash-Sutcliffe, logarithmic Nash-Sutcliffe, Kling-Gupta, modified Kling-Gupta, and non-parametric Kling-Gupta scores, computed on the observed and simulated watershed responses. The best CNN-based calibrated set has scores of 0.71, 0.75, 0.85, 0.85, 0.86, and 0.91. The best DDS-based calibrated set has scores of 0.62, 0.69, 0.8, 0.77, 0.79, and 0.82. The best GLUE-based calibrated set has scores of 0.56, 0.58, 0.71, 0.7, 0.71, and 0.8. The scores above show that the CNN-based calibration leads to more accurate low and high streamflow predictions than the GLUE and DDS sets. Our research demonstrates that the proposed method has high potential to improve our current practice in calibrating large-scale integrated hydrologic models.

54 ENVIRONMENTAL SCIENCES↗

Work Smarter, Not Harder: Improving Energy Efficiency and Safety through Smarter Ventilation: Preprint

Ventilation is a key component to maintaining healthy, safe indoor air quality. Especially important in laboratories, ventilation is the first line of defense against airborne hazards produced during research activities. Though a vital component, laboratory ventilation systems are often victim to ineffective operation, posing a risk to the most important asset - the researchers. Furthermore, system inefficiencies can lead to up to 50% wasted energy. To improve both energy efficiency and safety in laboratories, we present the Smart Labs Toolkit - a resource developed by the U.S. Department of Energy Federal Energy Management Program and the International Institute for Sustainable Laboratories that guides laboratory stakeholders through a straight-forward, holistic approach to achieve dynamic, high-performance laboratories. Smart Labs enable safe and efficient world class science to occur in laboratories through high-performance methods. A Smart Labs program employs a combination of physical, administrative, and management techniques to assess, optimize, and manage high performance laboratories. We will focus on a central component of the Smart Labs approach - the Laboratory Ventilation Risk Assessment, a systematic process for identifying risk due to airborne hazards to inform the operation of dynamic ventilation that optimizes safety and efficiency. Case studies of organizations who have successfully implemented Smart Labs ventilation management programs will also be shared. In learning ventilation strategies successful in critical laboratory environments, learn the tools and resources needed to successfully manage energy in any building through smarter, safer ventilation.

buildings↗

autoGEMM: Pushing the Limits of Irregular Matrix Multiplication on Arm Architectures

This paper presents an open-source library that pushes the limits of performance portability for irregular General Matrix Multiplication (GEMM) on the widely-used Arm architectures. Our library, autoGEMM, is designed to support a wide range of Arm processors: from edge devices to HPC-grade CPUs. autoGEMM generates optimized kernels for various hardware configurations by auto-combining fragments of autogenerated micro-kernels that employ hand-written optimizations to maximize computational efficiency. We optimize the kernel pipeline by tuning the register reuse and the data load/store overlapping. In addition, we use a dynamic tiling scheme to generate balanced tile shapes. Finally, we position autoGEMM on top of the TVM framework where our dynamic tiling scheme prunes the search space for TVM to identify the optimal combination of parameters for code optimization. Evaluations on five different classes of Arm chips demonstrate the advantages of autoGEMM. For small matrices, autoGEMM achieves 98% of peak and up to 2.0x speedup over state-of-the-art libraries such as LIBXSMM and LibShalom. For irregular matrices (i.e. tall skinny and long rectangles), autoGEMM is 1.3-2.0x faster than widely-used libraries such as OpenBLAS and Eigen. autoGEMM is publicly available at: https://github.com/wudu98/autoGEMM.

Wu, Du↗

Computational Fluid Dynamics Analysis of the Molten Salt Tritium Transport Experiment Test Section

Tritium, a radionuclide produced through neutron capture by lithium and other elements (beryllium and fluoride) in molten salts, presents unique challenges to radionuclide release. This is true for both fusion energy breeder blankets and molten salt fission reactors. The fundamental understanding of tritium transport is crucial to the safe design and operation of these reactors. The Molten Salt Tritium Transport Experiment (MSTTE), currently under construction at Idaho National Laboratory, aims to investigate tritium transport phenomena using a forced-convection fluoride salt loop. This loop is designed to study various transport mechanisms, such as permeation through metals and gas-liquid interactions, and is intended to support future research on tritium extraction units. A critical aspect of the MSTTE loop design is ensuring a fully developed velocity profile before the fluid reaches the permeation test section where measurements are made. This study employs computational fluid dynamics to model the salt flow behavior within the MSTTE permeation test section. A realizable k-ε turbulent model with enhanced wall treatment is used to simulate the single-phase, vertical upward flow of molten salt FLiNaK under isothermal conditions. The simulation results indicated flow distortion and underdeveloped profiles at all planned flow rates within the test section due to the 85-deg sharp bend. To address this issue, a reduced diameter with a reducer and expander and a flow conditioner are investigated to achieve fully developed flow. The analysis showed that the flow conditioner successfully corrected the flow profile, achieving fully developed behavior at a flow rate of 50 liters per minute (LPM). In conclusion, this research enhances our understanding of flow dynamics in molten salt systems and contributes to optimizing tritium transport control technologies.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Operation Optimization using Reinforcement Learning with Integrated Artificial Reasoning Framework

In large and complex systems, operational decision-making requires a systematic analysis with a vast amount of data from both process parameters and component status monitoring. In this paper, we present an integrated artificial reasoning approach for system state transition models that can help operational decision-making with explainable and traceable reasoning. The integrated artificial reasoning framework is a physics-based approach of defining the system structure in a Bayesian network, so we leveraged it in a Markov decision process (MDP) for finding optimal operational solutions. In our proposed framework, the MDP is implemented on a dynamic Bayesian network (DBN), which represents causalities in a system. The multilevel flow modeling was utilized in order to extract these causalities in a more efficient and objective manner. Since multilevel flow modeling is based on the fundamental energy and mass conservation laws, the target system is decomposed into several mass, energy, and information structures, which serve as the basis for a DBN. The MDP consists of the processes of finding a solution for the Bellman equation, which can be derived from the conditional probability equations of the constructed DBN. System operators can capture stochastic system dynamics as multiple subsystem state transitions based on their physical relations and uncertainties coming from the component degradation process or random failures. We analyzed a simplified example system to illustrate finding an optimal operational policy with this approach.

99 GENERAL AND MISCELLANEOUS↗

Data-based and secure switched cyber–physical systems

In this work, we develop a completely model-free moving target defense framework for the detection and mitigation of sensor and/or actuator attacks in cyber–physical systems with dynamics that evolve in discrete-time. We incorporate an intrusion detection mechanism based on an approximate dynamic programming technique that learns the policies for optimal regulation and optimal tracking while simultaneously defending against actuator and sensor attacks in a model-free fashion. Switching rules are leveraged to force proactive and reactive defense mechanisms as well as, guarantee the stability of the equilibrium point. Finally, as a case study, we apply the proposed moving target defense framework to a DC–DC converter that is used in electric vehicles.

42 ENGINEERING↗

Quantum Adiabatic Optimization with Rydberg Arrays: Localization Phenomena and Encoding Strategies

Quantum adiabatic optimization seeks to solve combinatorial problems using quantum dynamics, requiring the Hamiltonian of the system to align with the problem of interest. However, these Hamiltonians are often incompatible with the native constraints of quantum hardware, necessitating encoding strategies to map the original problem into a hardware-conformant form. While the classical overhead associated with such mappings is easily quantifiable and typically polynomial in problem size, it is much harder to quantify their overhead on the quantum algorithm, e.g., the transformation of the adiabatic timescale. In this work, we address this challenge on the concrete example of the encoding scheme proposed in [Nguyen , PRX Quantum , 010316 (2023)], which is designed to map optimization problems on arbitrarily connected graphs into Rydberg atom arrays. We consider the fundamental building blocks underlying this encoding scheme and determine the scaling of the minimum gap with system size along adiabatic protocols. Even when the original problem is trivially solvable, we find that the encoded problem can exhibit an exponentially closing minimum gap. We show that this originates from a quantum coherent effect, which gives rise to an unfavorable localization of the ground-state wave function. On the QuEra Aquila neutral atom machine, we observe such localization and its effect on the success probability of finding the correct solution to the encoded optimization problem. Finally, we propose quantum-aware modifications of the encoding scheme that avoid this quantum bottleneck and lead to an exponential improvement in the adiabatic performance. This highlights the crucial importance of accounting for quantum effects when designing strategies to encode classical problems onto quantum platforms. Published by the American Physical Society 2025

Bombieri, Lisa (ORCID:0009000950422897)↗