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At least 775 records · Page 43

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NASA NTRSDate not supplied

Predicting Maximum Temperatures of a Li-ion Battery on a Simulated Flight Profile using a Model-based Prognostics

One of the challenges in using Li-ion packs in aeronautics is their safety, and thermal runaway (TR) is a major concern. The current engineering solutions to prevent a Li-ion pack from a catastrophic TR require additional mass and volume to isolate cells. The excess mass could be reduced by improving detection and, thus, preventing a TR event. One of the possible early warning indicators of a TR is crossing a threshold temperature. We have developed an approach, based on the Unscented Kalman Filter (UKF), to predict the likelihood of reaching the threshold temperature for simulated flight profiles. The current battery prognostics algorithms for aerospace predict state-of-charge (SOC) and end-of-life (EOL) [1]. We extended this two-level algorithm to predict the maximum temperature during discharge. The amount of heat generated in a cell depends on factors such as cell chemistry, cell packaging, total cycles, operating temperature, and abuse history [2]. Our semi-empirical thermal model depends on three phenomenological parameters which account for those factors. In addition, a two-parameter reduced-order model is developed to predict the temperature rise for short bursts of “random-walk” (RW) discharge current sequence, which simulates a flight's current-loading profile. The performance of these models on different datasets and types of current loading will be presented. To predict the maximal temperatures for future cycles we must estimate the evolution of thermal parameters as the batteries age. It is found that the parameters of the 3-parametric thermal model cannot be estimated only from the RW data. To address the issue, we will present two alternative approaches: i) expanding the datasets to include discharge profiles beyond RWs; ii) model reduction to a two-parametric model. The two approaches will be illustrated by an application to the cycling data from a commercial LG 18650 cell. References: 1. M. Daigle, C.S. Kulkarni, End-of-discharge and End-of-life Prediction in Lithium-ion Batteries with Electrochemistry-based Aging Models, in: AIAA Infotech @ Aerospace, American Institute of Aeronautics and Astronautics, San Diego, California, USA, 2016. 2. M. Börner, et. al, Correlation of aging and thermal stability of commercial 18650-type lithium ion batteries, Journal of Power Sources. 342 (2017) 382–392.

Thermal runaway↗

NASA NTRSDate not supplied

Comparison of Prediction Modeling Methodologies for Aeroacoustic Characterization of Hovering sUAS Rotors

This work compared artificial neural network and multivariate orthogonal function modeling methodologies for the prediction and characterization of isolated hovering sUAS rotor aerodynamics and aeroacoustics. Design of Experiments was used to create input feature spaces over 9 input features: the number of rotor blades, rotor size, rotor speed, the amount of blade twist, blade taper ratio, tip chord length, collective pitch, airfoil camber, and airfoil thickness. CAMRAD~II and AARON were executed at the points defined by the input feature space to predict aerodynamic and aeroacoustic quantities. These predicted aerodynamic and aeroacoustic data were then used to generate artificial neural networks and polynomial response surface models. The two prediction model methodologies were evaluated over test data previously unseen by the models, which showed good prediction capabilities for both model types, with slightly lower prediction error for the artificial neural networks. A characterization study was performed, which showed that input features correspondent to the spanwise sectional blade lift and drag were the most significant factors to the aerodynamic thrust and power, respectively. It was also shown that the aeroacoustic quantities were highly dependent on variations in rotor speed and size, which affect the Doppler factor for tonal noise and the spanwise Reynolds number for broadband noise.

Christopher S Thurman↗

NASA NTRS2023

An Analysis of Barriers Preventing the Widespread Adoption of Predictive and Prescriptive Maintenance in Aviation

The aviation industry has long recognized the potential benefits of predictive maintenance, a maintenance strategy that leverages sensor and operational data to predict the future degradation of components. Prescriptive maintenance takes this a step further and considers the entire aviation ecosystem to schedule maintenance actions optimally. With the ability to reduce maintenance costs by up to 30%, as reported by the Department of Energy, these maintenance strategies have been identified to be an important investment to reduce a airline costs. However, despite great interest and technological advances in areas such as diagnostics, prognostics, sensing, computation, and machine learning, the adoption of predictive and prescriptive maintenance has not been widely applied in aviation. To shed light on this issue, we conducted an analysis of the barriers preventing or limiting the adoption of predictive and prescriptive maintenance in aviation. Through discussions with subject matter experts across industry, academia, standards bodies, and government, we identified five key challenges: complexity of prediction; validation, safety assurance, and regulatory challenges; cost of adoption; difficulty in quantifying impact and informing decisions; and data availability, quality, and ownership challenges. This study provides a detailed overview of these barriers and areas where stakeholders could invest to overcome them, aiming to support the scaled adoption of predictive and prescriptive maintenance in aviation.

Christopher Teubert↗

NASA NTRS2022

MSL MMRTG Power Modeling for Lifetime Performance Predictions

The Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) has been providing power to the Mars Science Laboratory (MSL) rover, Curiosity, for surface operations since 2012. The Jet Propulsion Laboratory (JPL) has employed the Life Performance Prediction Model (LPPM) to generate predictions and outputs based upon flight data from the rover and experimental data from the thermoelectric (TE) couples. In order to make these predictions, LPPM requires various spacecraft inputs relevant to RTG performance such as fin root temperature, load voltage, general purpose heat source (GPHS) inventory, etc., combined with couple data such as thermoelectric properties, interface degradation, and sublimation properties. With tens of thousands of hours of flight data to date, LPPM can not only track performance to date, but also make predictions on the power output of the MMRTG through the 17-year end-of-design-life (EODL). These predictions are useful for mission planners and surface operators who rely on the MMRTG for power in order to perform the critical science necessary during the mission. This paper will showcase the power data extracted from the flight electronics, comparing it to the predictions and outputs generated from LPPM.

Pinkowski, Stanley↗

NASA NTRSDate not supplied

Broadband Predictions of Optimized Proprotors in Axial Forward Flight

A low-fidelity toolchain was used to predict broadband self-noise trends for three proprotors in axial flight: a baseline (C24ND) and two acoustically constrained proprotors (OPT-III and COPR-3). Rotor loads were predicted with the ANOPP Propeller Analysis System (PAS) and self-noise was predicted with the semiempirical method of Brooks, Pope, and Marcolini (BPM) implemented in the ANOPP2 Self-Noise Internal Functional Module (ASNIFM). Comparisons to experimental data revealed that trends for turbulent boundary layer trailing edge (TBL-TE) noise could be modeled across several flight conditions by increasing the boundary layer thicknesses via the trip setting. Since the Mach number range of the BPM method is exceeded in these predictions, a dependence of boundary layer displacement thickness on blade station Mach number was suggested as a possible reason for needing to model thicker boundary layers, suggesting that the TBL-TE model needs to be developed further. Bluntness vortex shedding noise (BVS) predictions required tuning the trailing edge thickness and trailing edge closure angle for each flight condition to match experimental trends, demonstrating that the BVS noise model is incomplete and that BVS noise may vary with the angle of attack. This study indicates that the BPM self-noise method needs to be improved, which will lead to more accurate broadband predictions.

Broadband self-noise↗

NASA NTRSDate not supplied

Broadband Predictions of Optimized Proprotors in Axial Forward Flight

Broadband self-noise↗

NASA NTRSDate not supplied

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗

NASA NTRS2023

Impacts of Estimated Plume Rise on PM 2.5 Exceedance Prediction During Extreme Wildfire Events: A Comparison of Three Schemes (Briggs, Freitas, and Sofiev)

Plume height plays a vital role in wildfire smoke dispersion and the subsequent effects on air quality and human health. In this study, we assess the impact of different plume rise schemes on predicting the dispersion of wildfire air pollution and the exceedances of the National Ambient Air Quality Standards (NAAQS) for fine particulate matter (PM 2.5 ) during the 2020 western United States wildfire season. Three widely used plume rise schemes (Briggs, 1969; Freitas et al., 2007; Sofiev et al., 2012) are compared within the Community Multiscale Air Quality (CMAQ) modeling framework. The plume heights simulated by these schemes are comparable to the aerosol height observed by the Multi-angle Imaging SpectroRadiometer (MISR) and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO). The performance of the simulations with these schemes varies by fire case and weather conditions. On average, simulations with higher plume injection heights predict lower aerosol optical depth (AOD) and surface PM 2.5 concentrations near the source region but higher AOD and PM 2.5 in downwind regions due to the faster spread of the smoke plume once ejected. The 2-month mean AOD difference caused by different plume rise schemes is approximately 20 %–30 % near the source regions and 5 %–10 % in the downwind regions. Thick smoke blocks sunlight and suppresses photochemical reactions in areas with high AOD. The surface PM 2.5 difference reaches 70 % on the West Coast of the USA, and the difference is lower than 15 % in the downwind regions. Moreover, the plume injection height affects pollution exceedance (>35 µg m−3) predictions. Higher plume heights generally produce larger downwind PM 2.5 exceedance areas. The PM 2.5 exceedance areas predicted by the three schemes largely overlap, suggesting that all schemes perform similarly during large wildfire events when the predicted concentrations are well above the exceedance threshold. At the edges of the smoke plumes, however, there are noticeable differences in the PM 2.5 concentration and predicted PM 2.5 exceedance region. For the whole period of study, the difference in the total number of exceedance days could be as large as 20 d in northern California and 4 d in the downwind regions. This disagreement among the PM 2.5 exceedance forecasts may affect key decision-making regarding early warning of extreme air pollution episodes at local levels during large wildfire events.

Yunyao Li↗

NASA NTRSDate not supplied

Multiscale Prediction of Yarn Pullout Failure Mode in Unreinforced Textile Fabrics

Unreinforced woven fabrics have been implemented in a variety of high performance applications, including body armor, deployable structures, and as the reinforcement material in composites. Multiscale modeling techniques have significantly improved the capabilities of simulation-based tools to capture fabric mechanics efficiently and accurately, but often lack in their prediction of failure and require pairing with finite element analysis (FEA) software, limiting their application to the design of ‘fit-for-purpose’ materials. NASA’s Multiscale Analysis Tool (NASMAT) is a standalone multiscale program that has been traditionally used in the analysis of reinforced composites materials. More recently, it has been amended to simulate unreinforced fabric behavior by allowing the geometric state of the tows to change with applied loading due to the lack of a reinforcement material, such as the matrix seen in composites. Previous work has shown the ability of NASMAT to capture nonlinear macroscale behavior by predicting geometric changes in the state of each subcell as a function of the applied loading and allowing each subcell in the analysis to rotate according to these predicted changes, as well as predict nonlinear behavior due to the fiber breakage failure mode. In this work, the capability of predicting the onset and propagation of failure in plain woven fabrics in NASMAT is presented for the yarn pullout failure mode, which occurs when a fabric is loaded at an off-axis angle relative to the warp of weft tow direction. Yarn pullout behavior is initiated by determining the applied load in which the shear resistance of the contact area between yarn families is overcome. When failure is initiated, yarn pullout is determined to have occurred when the applied displacement, calculated from global strain, exceeds the deformed position of a given contact points between yarn families, determined from pin-joint kinematics. Contact points where pullout has occurred contribute to a global damage parameter used to modify the homogenized stiffness of the fabric, resulting in nonlinear behavior observed at the macroscale. The off-axis loading behavior and yarn pullout failure theory have been developed and implemented into NASMAT such that users can simulate off-axis tensile behavior of fabrics in a single, standalone multiscale tool. Simulations are compared to uniaxial tensile tests at various off-axis angles to demonstrate the capability of the tool in its prediction of both the onset of failure at each off-axis angles and the stress-strain behavior as failure progresses.

Materials↗

NASA NTRSDate not supplied

CFD Predictions of Fluctuating Pressure Environments on NASA’s SLS Ascent Unsteady Aerodynamics Wind Tunnel Test

This paper details work that is being conducted on predicting fluctuating pressure environments on NASA launch vehicles using computational fluid dynamics (CFD). The accurate characterization of these aeroacoustics environments is necessary in the analysis of vehicle structural health and aerodynamic performance and in the vehicle design process. High-fidelity simulations of the unsteady flow over NASA’s SLS Ascent Unsteady Aerodynamics wind tunnel Test (AUAT) using the hybrid Reynolds-averaged Navier-Stokes (RANS)-large eddy simulations (LES) methodologies in Mississippi States’ Loci/CHEM solver are presented. The two available methods, Nelson-Nichols and dynamic hybrid RANS-LES (DHRL), are compared head-to-head on identical grids at two Mach numbers. At the high-subsonic Mach number, locally supersonic flow expanding over a shoulder induces a separation-reattachment system that is predicted poorly by the Nelson-Nichols method due to an under-prediction in unsteady content. The DHRL solution predicts the spatial extent and frequency domain response of this system well but under-predicts the peak noise levels due to a delay in the RANS-to-LES transition. At the low-supersonic Mach number, compression corner dynamics dominate the unsteady flow. While the Nelson Nichols solution captures this phenomenon well, another solution on a refined grid indicates that some model stress depletion is occurring. The DHRL solution again performs well at this Mach number and matches the wind tunnel data fairly closely, but perhaps most impressively, is fairly agnostic to increasing grid resolution. The findings in this paper are expected to be generally applicable and will be used to guide the prediction of aeroacoustics environments of other NASA launch vehicles.

CFD↗

NASA NTRSDate not supplied

Broadband Noise Prediction of Two Small Hovering Rotors using FUN3D-ANOPP2

A computational study was performed on two small hovering rotors, the ideally twisted rotor and the optimum hovering 2-bladed rotor, using FUN3D-ANOPP2. The effects of different inviscid upwinding techniques and temporal resolutions on aerodynamic performance and acoustic prediction were compared against experimental data obtained in the Small Hover Anechoic Chamber facility at the NASA Langley Research Center. Decreasing the numerical dissipation with 𝜅 tuning or by using a higher-order inviscid flux reconstruction scheme was shown to improve aerodynamic performance predictions when compared to measured data for most cases. The effect of dissipation on the vorticity field was also seen to influence the amount of turbulence surrounding the vortex core of the first blade-vortex interaction (BVI), the coherence of the second and higher BVI vortex cores, and the downstream breakdown of the rotor wake for both rotor geometries. Tonal and broadband noise predictions from simulation cases with lower dissipation were seen to agree better with the experiment for the ideally twisted rotor, whereas temporal resolution differences had negligible impact on the broadband noise results. Similar fundamental BPF directivity patterns were obtained by all simulation cases for the optimum hovering 2-bladed rotor, while the most accurate 2*BPF directivity trend, compared to the experiment, was predicted by the lower-dissipation case at the coarse temporal resolution, albeit with an amplitude underprediction. Broadband noise spectral roll-off behavior was seen to occur at a higher frequency when using a finer temporal resolution for the optimum hovering 2-bladed rotor, unlike for the ideally twisted rotor geometry. The broadband noise prediction for the optimum hovering 2-bladed rotor from the higher-dissipation case at the coarse temporal resolution was also seen to predict a tone centered around approximately 8.5 kHz, which was similar in amplitude to the measured tone around 16.5 kHz.

Christopher S. Thurman↗

NASA NTRSDate not supplied

Traffic Prediction for Uncommunicative Aircraft in Terminal Airspace: Development Framework and Performance Evaluations

This paper presents an air traffic prediction algorithm that takes observations of an aircraft and classifies aircraft type, estimates the aircraft's intent to and method of joining an airport traffic pattern, and predicts the aircaft's future trajectory. To develop algorithms that enable autonomous aircraft to safely insert into un-towered traffic patterns, several challenges need to be addressed. These challenges range from traffic detection to sensor fusion to own-ship trajectory replanning. Critical to a trajectory replanning algorithm is information regarding the future behavior of all traffic aircraft in the operational environment. The presented traffic prediction algorithm generates this information using regular measurements of traffic aircraft position and velocity to classify the aircraft by speed-class, estimate how the aircraft will approach the runway, and construct a predicted trajectory to the runway including future positions and velocities at specific times. The predictions of the presented algorithm are the necessary inputs for any downstream traffic pattern sequencing and own-ship trajectory planning routines. The presented algorithm is benchmarked using approximately 300 randomized traffic trajectories, spanning four vehicle weight classes and eight traffic entry types. While the algorithm can process multiple traffic vehicles in the terminal area, there is no prediction of traffic-on-traffic interaction. Each traffic vehicle is processed separately.

John D McMinn↗

DOE OSTI2023

Vehicle trajectory prediction near or at traffic signal

A system and method for determining a predicted trajectory of a human-driven host vehicle as the human-driven host vehicle approaches a traffic signal. The method includes: obtaining a host vehicle-traffic light distance d x and a longitudinal host vehicle speed v x that are each taken when the human-driven host vehicle approaches the traffic signal; obtaining a traffic light signal phase P t and an traffic light signal timing T t ; obtaining a time of day TOD; providing the host vehicle-traffic light distance d x , the longitudinal host vehicle speed v x , the traffic light signal phase P t , the traffic light signal timing T t , and the time of day TOD as input into an artificial intelligence (AI) vehicle trajectory prediction application, wherein the AI vehicle trajectory prediction application implements an AI vehicle trajectory prediction model; and determining the predicted trajectory of the human-driven host vehicle using the AI vehicle trajectory prediction application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Extending Conformal Prediction to Hidden Markov Models with Exact Validity via de Finetti’s Theorem for Markov Chains

Conformal prediction is a widely used method to quantify uncertainty in settings where the data is independent and identically distributed (IID), or more generally, exchangeable. Conformal prediction takes in a pre-trained classifier and a calibration dataset as inputs, and returns a function which maps feature vectors to subsets of classes. The output of the returned function for a new feature vector is guaranteed to contain the true class with a pre-specified confidence. Despite its success and usefulness in IID settings, extending conformal prediction to non-exchangeable (e.g., Markovian) data in a manner that provably preserves all desirable theoretical properties has largely remained an open problem. As a solution, we extend conformal prediction to the setting of a Hidden Markov Model (HMM) with unknown parameters. The key idea behind the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti’s Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are then viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework and is general enough to be useful in many sequential prediction problems.

Nettasinghe, Don Buddhika Wijayantha↗

DOE OSTI2025

BatteryPro: A Python Toolkit for Battery Data Analysis and Machine Learning Predictions

Analyzing battery test data for research & development can be time-consuming since battery tests often run on the order of months to years, generating large volumes of data. BatteryPro is a comprehensive Python package and software designed to facilitate advanced analysis and performance predictions for battery test data. Developed for battery researchers, it supports data types from widely used battery testing instruments, including MACCOR and Biologic cycling systems. The software provides a variety of tools for extracting and plotting key battery parameters such as time, voltage, capacity, current, and pressure. In addition to its extensive data analysis capabilities, BatteryPro features a dedicated machine learning module that employs a Bayesian Gaussian Mixture Model (GMM) to predict battery performance and degradation. Users can generate synthetic capacity fade data, calculate fade metrics, and leverage predictive models to forecast long-term battery behavior. The software's graphical user interface (GUI) enhances usability, allowing researchers to upload, merge, and analyze multiple data files with full customizability. The GUI also supports machine learning predictions, enabling users to fit models and make predictions based on selected data and parameters. BatteryPro is built using QtDesigner, scikit-learn, matplotlib, and pandas, ensuring a high level of customization, flexibility, and accuracy in battery data analysis. This tool aims to empower researchers with the ability to perform detailed battery analysis and make informed predictions, ultimately advancing the field of battery research.

25 - ENERGY STORAGE↗

DOE OSTI2025

A Data-Driven Framework for Predicting the Sorting and Screening Performance of an Integrated Biomass Feedstock Preprocessing System

The characteristics of mechanically sorted and screened lignocellulosic biomass, such as the mass contents of corn stover anatomical fractions (leaves, husks, stalks, cobs, etc.), can be used to calculate the intermediate feedstock quality attributes “yield” and “purity” that indicate the conversion efficiency of biocrude. No prior study has investigated the correlations from the characteristics of raw biomass and preprocessing unit operation parameters to those intermediate feedstock quality attributes. This work presents a data-driven framework for assessing and predicting the intermediate feedstock quality attributes in an integrated biomass feedstock preprocessing system. Our study used corn stover as a typical type of herbaceous biomass because of its abundance in the U.S. It began with data acquisition of moisture content, particle size distribution, and anatomical fractions of the materials after each unit operation in the system. The objective of this preprocessing system is to minimize husks and leaves and maximizing cobs and stalks by mechanically separating the materials into three streams via disc screen and air separator. Prototype neural network models were then developed to evaluate the feasibility of predicting process outcomes based on measurable parameters. It is found that incorporating physical constraints into these prediction models significantly enhances the accuracy of the predicted yield and purity against the ground truth data. The experimental data and model predictions indicate that decreasing throughput increases purity, while higher throughput results in lower purity. Finally, an optimization problem was introduced to search optimal combinations of feed material properties and preprocessing unit operation parameters, as the intermediate feedstock quality attributes – yield and purity, appeared to be competing factors. The study also suggests the continual need to improve the data-driven framework’s predictability by incorporating more accurate physical models to describe the dynamics in the preprocessing units such as the air separator.

09 - BIOMASS FUELS↗

DOE OSTI2021

Bayesian learning for rapid prediction of lithium-ion battery-cycling protocols

Advancing lithium-ion battery technology requires the optimization of cycling protocols. A new data-driven methodology is demonstrated for rapid, accurate prediction of the cycle life obtained by new cycling protocols using a single test lasting only 3 cycles, enabling rapid exploration of cycling protocol design spaces with orders of magnitude reduction in testing time. We achieve this by combining lifetime early prediction with a hierarchical Bayesian model (HBM) to rapidly predict performance distributions without the need for extensive repetitive testing. The methodology is applied to a comprehensive dataset of lithium-iron-phosphate/graphite comprising 29 different fast-charging protocols. HBM alone provides high protocol-lifetime prediction performance, with 6.5% of overall test average percent error, after cycling only one battery to failure. Here, by combining HBM with a battery lifetime prediction model, we achieve a test error of 8.8% using a single 3-cycle test. In addition, the generalizability of the HBM approach is demonstrated for lithium-manganese-cobalt-oxide/graphite cells.

25 ENERGY STORAGE↗

DOE OSTI2020

A comparison of computational models for predicting yield sooting index

Sooting propensity, a measurement of how much particulate matter is produced when a fuel is burned, is a property of significant interest among researchers who are striving to discover the next generation of cleaner, more efficient fuels and fuel additives. Many compounds are not viable as fuels and/or fuel additives, and as a result, designing cleaner-burning biofuels using only experimental techniques is inefficient. Predictive models have been instrumental in reducing this inherent difficulty, providing researchers with a tool to preemptively screen compounds before production and testing. The present work compares the accuracies and interpretabilities of existing models used to predict a particular measure of sooting propensity, Yield Sooting Index (YSI). These models include artificial neural networks, graph neural networks, and multivariate equations. A novel equation for predicting YSI based on atom path count and bond order is proposed, which can highlight key structural components that contribute to YSI. It was found that artificial neural networks slightly outperform graph neural networks and greatly outperform multivariate equations in blind (test set) prediction accuracy; however, graph neural networks and multivariate equations provide significantly more interpretability as to how compound structure relates to YSI. Predictions of YSI are compared to experimental measurements for previously un-tested compounds with cetane numbers comparable to diesel fuel (50-60) (butyl decanoate, ethyl decanoate, 1,4-bis(ethenoxymethyl)cyclohexane, and 5-heptyloxolan-2-one), and it was found that these compounds produce significantly less soot compared to diesel fuel.

09 BIOMASS FUELS↗