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At least 1,567 records · Page 87

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗

Automated vehicle microscopic energy consumption study (AV-Micro): Data collection and model development

While the Adaptive Cruise Control (ACC) system in automated vehicles (AVs) is expected to impact transportation energy significantly, existing AV energy consumption models only directly adopt those developed with Human-driven Vehicle (HV) data without even slight adaptation or calibration to accommodate unique AV energy consumption features. This study will investigate how accurately HV data-based models can predict the energy consumption of AVs. Empirical trajectory data and corresponding instantaneous energy consumption rates from both AVs and HVs were collected. We adopted two classical HV data-based models to fit these data. The calibration results indicated that these models yield around 20 30% prediction errors for AVs. To further improve the prediction accuracy, this study designed an AV-Micro model by incorporating components of multiple classic energy consumption models that better capture ACC energy consumption features, including piecewise driving behavior. With this, the AV-Micro model achieves lower than 10% prediction errors. The AV-Micro model’s high consistency across different test runs was verified with statistical significance tests, demonstrating its adaptability in different driving profiles. To confirm the discrepancies between the energy consumption features of AVs and HVs, more statistical significance tests were conducted to show that the AV-Micro model cannot be directly applied to HV data. The findings by calibrated AV-Micro models revealed that AVs consume approximately 80.5–146.4 J more energy than HVs for each meter traveled. Furthermore, the frequency analysis of energy consumption indicates that there is still some room for AVs to improve energy efficiency, particularly given their larger amplitude high-frequency fluctuations.

33 ADVANCED PROPULSION SYSTEMS↗

Octane Requirements of Lean Mixed-Mode Combustion in a Direct-Injection Spark-Ignition Engine

Here, this study investigates the octane requirements of a hybrid flame propagation and controlled autoignition mode referred to as mixed-mode combustion (MMC), which allows for strong control over combustion parameters via a spark-initiated deflagration phase. Due to the throughput limitations associated with both experiments and 3-D computational fluid dynamics calculations, a hybrid 0-D and 1-D modeling methodology was developed, supported by experimental validation data. This modeling approach relied on 1-D, two-zone engine simulations to predict bulk in-cylinder thermodynamic conditions over a range of engine speeds, compression ratios, intake pressures, trapped residual levels, fueling rates, and spark timings. Those predictions were then transferred to a 0-D chemical kinetic model, which was used to evaluate the autoignition behavior of fuels when subjected to temperature–pressure trajectories of interest. Finally, the predicted autoignition phasings were screened relative to the progress of the modeled deflagration-based combustion in order to determine if an operating condition was feasible or infeasible due to knock or stability limits. The combined modeling and experimental results reveal that MMC has an octane requirement similar to modern stoichiometric spark-ignition engines in that fuels with high research octane number (RON) and high octane sensitivity (S) enable higher loads. Experimental trends with varying RON and S were well predicted by the model for 1000 and 1400 rpm, confirming its utility in identifying the compatibility of a fuel’s autoignition behavior with an engine configuration and operating strategy. However, the model was not effective in predicting (nor designed to predict) operability limits due to cycle-to-cycle variations, which experimentally inhibited operation of some fuels at 2000 rpm. Putting the operable limits and efficiency from MMC in the context of a state-of-the-art engine, the MMC showed superior efficiencies over the range investigated, demonstrating the potential to further improve fuel economy.

33 ADVANCED PROPULSION SYSTEMS↗

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Abstract Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.

Scientific data↗

Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

Solid-state batteries are projected to exhibit improved energy densities and safety compared to liquid-electrolyte-based systems. Consequently, the development of solid electrolytes that can conduct cations at rates comparable to that of liquid electrolytes is an active area of research. To facilitate this search it is desirable to understand the chemical and structural features that control ion transport through a crystalline lattice. Here, machine learning (ML) is used to identify features that influence ion mobility in solids, quantify the relative importance of those features, and demonstrate how the variation of individual features alters ion mobility. Adopting the anti-perovskite lattice as a model system, ML algorithms were trained to predict migration barriers from a data set containing hundreds of barriers calculated using density functional theory. In this study, more than 10 6 feature sets of non-redundant descriptors were evaluated for their ability to predict migration barriers. The present analysis correctly reiterates the importance of several features that are known to influence mobility – for example, anion polarizability – but also identifies others whose importance is not widely recognized. Lattice properties such as hopping distance and channel width exhibit the greatest influence on cation mobility. Individual conditional expectation analyses performed on these features shows that barriers decrease as hopping distance decreases and as channel width increases. The defect formation energy – which is commonly associated with the concentration of defects, but not with their mobility – is identified as an important feature for interstitial migration. In sum, this analysis aids in the design of optimal solid electrolytes by simplifying the multi-dimensional design space to a sub-set of properties that are the most important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Real-time capable modeling of ICRF heating on NSTX and WEST via machine learning approaches

Abstract A real-time capable core Ion Cyclotron Range of Frequencies (ICRF) heating model on NSTX and WEST is developed. The model is based on two nonlinear regression algorithms, the random forest ensemble of decision trees and the multilayer perceptron neural network. The algorithms are trained on TORIC ICRF spectrum solver simulations of the expected flat-top operation scenarios in NSTX and WEST assuming Maxwellian plasmas. The surrogate models are shown to successfully capture the multi-species core ICRF power absorption predicted by the original model for the high harmonic fast wave and the ion cyclotron minority heating schemes while reducing the computational time by six orders of magnitude. Although these models can be expanded, the achieved regression scoring, computational efficiency and increased model robustness suggest these strategies can be implemented into integrated modeling frameworks for real-time control applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Real-Time and Adaptive Reservoir Computing With Application to Profile Prediction in Fusion Plasma

Nuclear fusion is a promising alternative to address the problem of sustainable energy production. The tokamak is an approach to fusion based on magnetic plasma confinement, constituting a complex physical system with many control challenges. Here we study the characteristics and optimization of reservoir computing (RC) for real-time and adaptive prediction of plasma profiles in the DIII-D tokamak. Our experiments demonstrate that RC achieves comparable results to state-of-the-art (deep) convolutional neural networks (CNNs) and long short-term memory (LSTM) models, with a significantly easier and faster training procedure. This efficient approach allows for fast and frequent adaptation of the model to new situations, such as changing plasma conditions or different fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

HyMARC Seedling: Optimized Hydrogen Adsorbents via Machine Learning and Crystal Engineering

This final report is presented in two parts: In Part 1, the H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced from 19 databases is predicted via machine learning (ML). Using only 7 structural features as input, ML identifies 8,282 MOFs with the potential to exceed the capacities of state-of-the-art materials. The identified MOFs are predominantly hypothetical compounds having low densities (<0.31 g/cm3) in combination with high surface areas (>5,300 m2/g), void fractions ($0.90), and pore volumes (>3.3 cm3/g). The relative importance of the input features are characterized, and dependencies on the ML algorithm and training set size are quantified. The most important features for predicting H 2 uptake are pore volume (for gravimetric capacity) and void fraction (for volumetric capacity). The ML models are available on the web, allowing for rapid and accurate predictions of the hydrogen capacities of MOFs from limited structural data; the simplest models require only a single crystallographic feature. In part 2, ways to improve the poor powder packing density of MOFs is discussed. More specifically, a strategy that improves packing efficiency and volumetric hydrogen gas storage density dramatically through engineered morphologies and controlled-crystal size distributions is presented that holds promise for maximizing storage capacity for a given MOF. The packing density improvement, demonstrated for the benchmark sorbent MOF-5, leads to a significant enhancement of volumetric hydrogen storage performance relative to commercial MOF-5. System model projections demonstrate that engineering of crystal morphology/size or use of a bimodal distribution of cubic crystal sizes in tandem with system optimization can surpass the 25 g/L volumetric capacity of a typical 700 bar compressed storage system and exceed the DOE targets 2020 volumetric capacity (30 g/L). Finally, a critical link between improved powder packing density and reduced damage upon compaction is revealed leading to sorbents with both high surface area and high density.

08 HYDROGEN↗

Chemical controls on the propagation and healing of subcritical fractures

Human activities involving subsurface reservoirs—resource extraction, carbon and nuclear waste storage—alter thermal, mechanical, and chemical steady-state conditions in these systems. Because these systems exist at lithostatic pressures, even minor chemical changes can cause chemically assisted deformation. Therefore, understanding how chemical effects control geomechanical properties is critical to optimizing engineering activities. The grand challenge in predicting the effect of chemical processes on mechanical properties lays in the fact that these phenomena take place at molecular scales, while they manifest all the way to reservoir scales. To address this fundamental challenge, we investigated chemical effects on deformation in model and real systems spanning molecular- to centimeter scales. We used theory, experiment, molecular dynamics simulation, and statistical analysis to (1) identify the effect of simple reactions, such as hydrolysis, on molecular structures in interfacial regions of stressed geomaterials; (2) quantify chemical effects on the bulk mechanical properties, fracture and displacement for granular rocks and single crystals; (3) develop initial understanding of universal scaling for individual displacement events in layered geomaterials; and (4) develop analytic approximations for the single-chain mechanical response utilizing asymptotically correct statistical thermodynamic theory. Taken together, these findings advance the challenging field of chemo-mechanics.

36 MATERIALS SCIENCE↗

Latent heat thermal energy storage performance maps enabling fast & accurate building energy simulations

Thermal energy storage (TES) using phase change materials (PCMs) has gained attention as an effective approach to manage energy demand fluctuations and shift peak building loads. PCM embedded heat exchangers (PCM-HXs) offer high energy storage density and low temperature variation during phase change, being suitable for load-shifting applications. However, this component is typically evaluated using computationally expensive methods, which present significant challenges when the ultimate goal is to assess the performance of PCM-HX integrated thermal energy storage systems in the full building context. In this paper, we present a methodology to generate highly accurate and computationally efficient PCM-HX performance maps which can be easily integrated into building energy simulation tools to analyze the feasibility of space conditioning systems with latent heat PCM-based TES. The performance maps are generated using a computationally efficient PCM-HX simulation tool based on a Generalized Resistance-Capacitance Model (GRCM) which can simulate arbitrary PCM-HXs with high accuracy and significantly less computational effort compared to full CFD simulations. The methodology was verified for a case study considering a 5-ton (~17.5 kW) air-to-water heat pump-thermal energy storage system (HP-TES), which was co-simulated in Modelica for a DOE prototype small-office building in Vienna, Austria, using Spawn of EnergyPlus™. The TES performance maps provided accurate predictions of PCM-HX behavior when used as Modelica component, with deviations within 2-4% while also achieving at least 103 computational time reduction. Leveraging this faster prediction capability, four PCMs with different melting temperatures for cooling (12°C, 16°C) and heating (31°C, 36°C) were assessed to investigate their impact on system performance. This work highlights the importance of robust PCM-HX models for efficient and high-fidelity building-level simulations, presenting new opportunities for advanced control strategy development and parametric analysis of TES configurations in a computationally efficient manner

Modelica Building Simulations↗

Towards fully predictive gyrokinetic full- f simulations: validation and triangularity studies in TCV

Designing economical magnetic confinement fusion power plants motivates computational tools that can estimate plasma behavior from engineering parameters without direct reliance on experimental measurement of the plasma profiles. In this work, we present full-f global long-wavelength gyrokinetic simulations of edge and scrape-off layer turbulence in tokamaks that use only magnetic geometry, heating power, and particle inventory as inputs. Unlike many modeling approaches that employ free parameters fitted to experimental data, raising uncertainties when extrapolating to reactor scales. This approach directly simulates turbulence and resulting profiles through gyrokinetics without such empirical adjustments. This is achieved via an adaptive sourcing algorithm in Gkeyll that strictly controls energy injection and emulates particle sourcing due to neutral recycling. We show that the simulated kinetic profiles compare reasonably well with Thomson scattering and Langmuir probe data for Tokamak á Configuration Variable (TCV) discharge #65125, and that the simulations reproduce characteristic features such as blob transport and self-organized electric fields. Applying the same framework to study triangularity effects suggests mechanisms contributing to the improved confinement reported for negative triangularity (NT). Simulations of TCV discharges #65125 and #65130 indicate that NT increases the E x B flow shear (by about 20% in these cases), which correlates with reduced turbulent losses and a modest change in the distribution of power exhaust to the vessel wall. While the physical models contain approximations that can be refined in future work, the predictive capability demonstrated here, evolving multiple profile relaxation times with kinetic electron and ion models in hundreds of GPU hours, indicates the feasibility of using Gkeyll to support design studies of fusion devices.

Hoffmann, Antoine Cyril David [Princeton Plasma Ph↗

Characterizing the flux effect on the irradiation embrittlement of reactor pressure vessel steels using machine learning

In-service exposure to high-energy neutrons embrittles reactor pressure vessel (RPV) steels. An increase in the yield stress (Δσ y ) results in a corresponding increase in the brittle to ductile transition temperature (ΔT c ). Most existing models underpredict ΔT c at higher fluence following accelerated irradiations in test reactors. High fluence, up to 10 20 n/cm 2 in some cases, will be reached over extended RPV vessel operation of 80 years, or more, at low service flux. Embrittlement has been extensively studied in accelerated, higher flux test reaction irradiations. However, the use of test reactor data naturally raises the question of flux effects. Here, this study used a machine learning approach trained on a set of hardening data, covering a wide range of flux, fluence, and steel compositions to determine the interactive effects of both irradiation and material variables on Δσ y . The analysis included machine learning-based cross-plots of the variable dependence of Δσ y for six core steels (i.e., CM6, LC, LD, LG, LH, and LI), with controlled differences in their Cu and Ni contents. A primary objective is to evaluate an effective to actual fluence (Φt e /Φt) ratio, as a function of flux, fluence, and steel composition. This is information critical to properly use intermediate flux-high fluence data in calibrating a low flux-high fluence embrittlement model. The predicted Φt e /Φt is reasonably consistent with estimates previously derived from a physics-based solute recombination trap model.

36 MATERIALS SCIENCE↗

Predicting turbulent wake flow of marine hydrokinetic turbine arrays in large-scale waterways via physics-enhanced convolutional neural networks

We present a physics-enhanced convolutional neural network (PECNN) algorithm for reconstructing the mean flow and turbulence statistics in the wake of marine hydrokinetic (MHK) turbine arrays installed in large-scale meandering rivers. The algorithm embeds the mass and momentum conservation equations into the loss function of the PECNN algorithm to improve the physical realism of the reconstructed flow fields. The PECNN is trained using large eddy simulation (LES) results of the wake flow of a single row of turbines in a virtual meandering river. Subsequently, the trained PECNN is applied to predict the wake flow of MHK turbines with arrangements and positionings different than those considered during the training process. The PECNN predictions are validated using the results of separately performed LES. The results show that the PECNN algorithm can accurately predict the wake flow of MHK turbine farms at a small fraction of the cost of LES. The PECNN can improve the accuracy by around 1% and reduce the physical constraint indices by around 50% compared to the CNN without physical constraints. This work underscores the potential of PECNN to develop reduced-order models for control co-design and optimization of MHK turbine arrays in natural riverine environments.

Mechanics↗

NSTX-U research advancing the physics of spherical tokamaks

Abstract The objectives of NSTX-U research are to reinforce the advantages of STs while addressing the challenges. To extend confinement physics of low- A , high beta plasmas to lower collisionality levels, understanding of the transport mechanisms that set confinement performance and pedestal profiles is being advanced through gyrokinetic simulations, reduced model development, and comparison to NSTX experiment, as well as improved simulation of RF heating. To develop stable non-inductive scenarios needed for steady-state operation, various performance-limiting modes of instability were studied, including MHD, tearing modes, and energetic particle instabilities. Predictive tools were developed, covering disruptions, runaway electrons, equilibrium reconstruction, and control tools. To develop power and particle handling techniques to optimize plasma exhaust in high performance scenarios, innovative lithium-based solutions are being developed to handle the very high heat flux levels that the increased heating power and compact geometry of NSTX-U will produce, and will be seen in future STs. Predictive capabilities accounting for plasma phenomena, like edge harmonic oscillations, ELMs, and blobs, are being tested and improved. In these ways, NSTX-U researchers are advancing the physics understanding of ST plasmas to maximize the benefit that will be gained from further NSTX-U experiments and to increase confidence in projections to future devices.

74 ATOMIC AND MOLECULAR PHYSICS↗

PSInet: a new global water potential network

Abstract Given the pressing challenges posed by climate change, it is crucial to develop a deeper understanding of the impacts of escalating drought and heat stress on terrestrial ecosystems and the vital services they offer. Soil and plant water potential play a pivotal role in governing the dynamics of water within ecosystems and exert direct control over plant function and mortality risk during periods of ecological stress. However, existing observations of water potential suffer from significant limitations, including their sporadic and discontinuous nature, inconsistent representation of relevant spatio-temporal scales and numerous methodological challenges. These limitations hinder the comprehensive and synthetic research needed to enhance our conceptual understanding and predictive models of plant function and survival under limited moisture availability. In this article, we present PSInet (PSI—for the Greek letter Ψ used to denote water potential), a novel collaborative network of researchers and data, designed to bridge the current critical information gap in water potential data. The primary objectives of PSInet are as follows. (i) Establishing the first openly accessible global database for time series of plant and soil water potential measurements, while providing important linkages with other relevant observation networks. (ii) Fostering an inclusive and diverse collaborative environment for all scientists studying water potential in various stages of their careers. (iii) Standardizing methodologies, processing and interpretation of water potential data through the engagement of a global community of scientists, facilitated by the dissemination of standardized protocols, best practices and early career training opportunities. (iv) Facilitating the use of the PSInet database for synthesizing knowledge and addressing prominent gaps in our understanding of plants’ physiological responses to various environmental stressors. The PSInet initiative is integral to meeting the fundamental research challenge of discerning which plant species will thrive and which will be vulnerable in a world undergoing rapid warming and increasing aridification.

Forestry↗

Next-Cycle Optimal Dilute Combustion Control via Online Learning of Cycle-to-Cycle Variability Using Kernel Density Estimators

Dilute combustion using exhaust gas recirculation (EGR) presents a cost-effective method for increasing the efficiency of spark-ignition (SI) engines. However, the maximum amount of EGR that can be used at a given condition is limited by a rapid increment of cycle-to-cycle variability (CCV). This study describes a methodology to design a model-based stochastic optimal controller to adjust the cycle-to-cycle fuel injection quantity in order to reduce CCV and further extend the dilute limit. Given the complexity and chaotic nature of combustion events, the controller was enhanced with online learning in order to identify the statistical properties of combustion efficiency, which are needed to generate predictions for next-cycle events. This study showed that a kernel density estimator (KDE) can be used to learn the combustion properties in real time and can be incorporated into the feedback policy in order to calculate the optimal control command. Experimental results suggested that the dilute limit can be extended from 18.5% to 21% EGR fraction at an operating condition relevant for highway cruising. Additionally, the proposed controller can achieve a large CCV reduction with less fuel enrichment compared to previous methods, overall contributing to an increase in 0.2% indicated fuel conversion efficiency.

33 ADVANCED PROPULSION SYSTEMS↗

A high-throughput experimentation platform for data-driven discovery in electrochemistry

Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization (AHTech) platform as a cost-effective and versatile tool for rapidly assessing liquid analytes. The Python-controlled platform combines a liquid handling robot, potentiostat, and customizable microelectrode bundles for diverse, reproducible electrochemical measurements in microtiter plates, minimizing chemical consumption and manual effort. To showcase the capability of AHTech, we screened a library of 180 small molecules as electrolyte additives for aqueous zinc metal batteries, generating data for training machine learning models to predict Coulombic efficiencies. Key molecular features governing additive performance were elucidated using Shapley Additive exPlanations and Spearman’s correlation, pinpointing high-performance candidates like cis-4-hydroxy-d-proline, which achieved an average Coulombic efficiency of 99.52% over 200 cycles. The workflow established herein is highly adaptable, offering a powerful framework for accelerating the exploration and optimization of extensive chemical spaces across diverse energy storage and conversion fields.

Lin, Dian-Zhao [Johns Hopkins University, Baltimor↗

Model associated with: "Thermodynamic control on the decomposition of organic matter across different electron acceptors"

This model data package is associated with the publication “Thermodynamic control on the decomposition of organic matter across different electron acceptors” submitted to Soil Biology and Biochemistry (Zheng et al., 2023; https://doi.org/10.1016/j.soilbio.2024.109364).In this research, a thermodynamic modeling framework is built to flexibly incorporate both organic matter (OM) molecules and electron acceptors for estimating potential free energy release from various redox reactions and to further predict reaction rates based on Microbial Transition State Theory. The model package includes scripts for thermodynamic modeling and postprocessing. Input Fourier-transform ion cyclotron resonance (FTICR) data are from a previous experimental study (Boye et al., 2018), and model outputs are free energy predictions and stoichiometric coefficients associated with all possible redox reactions.This data package is associated with the project GitHub repository found at MM_bioenergetic_modeling.This data package contains four folders (Input_FTICR, Model, Output, and Output_processing), a file-level metadata (FLMD) csv, and a data dictionary (dd) csv. Please see Zheng_bioenergetic_modeling_flmd.csv for a list of all files contained in this data package and descriptions for each. The Zheng_bioenergetic_modeling_dd.csv file describes the csv column headers. The “Model” folder contains scripts to run energy balance calculations for each electron acceptor. The “Output” folder contains csv files with stoichiometric information from model simulations. And the "Output_processing" folder contains scripts for reaction rate calculations and to generate plots.

54 ENVIRONMENTAL SCIENCES↗