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DOE OSTI2021

Lyapunov stability of smart inverters using linearized distflow approximation

Fast-acting smart inverters that utilize preset operating conditions to determine real and reactive power injection/consumption can create voltage instabilities (over-voltage, voltage oscillations and more) in an electrical distribution network if set-points are not properly configured. In this work, linear distribution power flow equations and droop-based Volt–Var and Volt–Watt control curves are used to analytically derive a stability criterion using Lyapunov analysis that includes the network operating condition. The methodology is generally applicable for control curves that can be represented as Lipschitz functions. The derived Lipschitz constants account for smart inverter hardware limitations for reactive power generation. A local policy is derived from the stability criterion that allows inverters to adapt their control curves by monitoring only local voltage, thus avoiding centralized control or information sharing with other inverters. The criterion is independent of the internal time-delays of smart inverters. Simulation results for inverters with and without the proposed stabilization technique demonstrate how smart inverters can mitigate voltage oscillations locally and mitigate real and reactive power flow disturbances at the substation under multiple scenarios. The study concludes with illustrations of how the control policy can dampen oscillations caused by solar intermittency and cyberattacks.

42 ENGINEERING↗

DOE OSTI2024

A new aerial approach for quantifying and attributing methane emissions: implementation and validation

Methane (CH 4 ) is a powerful greenhouse gas that is produced by a diverse set of natural and anthropogenic emission sources. Biogenic methane sources generally involve anaerobic decay processes such as those occurring in wetlands, melting permafrost, or the digestion of organic matter in the guts of ruminant animals. Thermogenic CH 4 sources originate from the breakdown of organic material at high temperatures and pressure within the Earth's crust, a process which also produces more complex trace hydrocarbons such as ethane (C 2 H 6 ). Here, we present the development and deployment of an uncrewed aerial system (UAS) that employs a fast (1 Hz) and sensitive (1–0.5 ppb s -1 ) CH 4 and C 2 H 6 sensor and ultrasonic anemometer. The UAS platform is a vertical-takeoff, hexarotor drone (DJI Matrice 600 Pro, M600P) capable of vertical profiling to 120 m altitude and plume sampling across scales up to 1 km. Simultaneous measurements of CH 4 and C 2 H 6 concentrations, vector winds, and positional data allow for source classification (biogenic versus thermogenic), differentiation, and emission rates without the need for modeling or a priori assumptions about winds, vertical mixing, or other environmental conditions. The system has been used for direct quantification of methane point sources, such as orphan wells, and distributed emitters, such as landfills and wastewater treatment facilities. With detectable source rates as low as 0.04 and up to ~1500 kg h -1 , this UAS offers a direct and repeatable method of horizontal and vertical profiling of emission plumes at scales that are complementary to regional aerial surveys and localized ground-based monitoring.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Technical Performance and Cost Optimization of Unobtrusive Multi-static Serial LiDAR Imager (UMSLI) for Wide-area Surveillance and Identification of Marine Life at Marine Energy Installations

Florida Atlantic University developed an underwater optical monitoring system prototype - Unobtrusive Multi-static Serial LiDAR Imager (UMSLI) - suitable for marine energy full project lifecycle observation (baseline, commissioning, and decommissioning), with an automated real-time classification of marine animals. With precursor 2014 DOE funding (award DE-EE0006787), a prototype UMSLI was demonstrated in a controlled laboratory environment and achieved a TRL 6. This EERE DE-EE0007828 award aimed to both increase the TRL of the UMSLI by improving the technology performance (e.g., increase distance of marine animal target detection capability, add additional species classification capabilities, improve the system performance during the day, etc.) and reduce the cost. The UMSLI presents a novel application of underwater distributed Light Detection And Ranging (LiDAR), an advanced remote sensing method that uses light in the form of laser pulses for an application, this paired with an algorithm provides 360 degrees underwater detection, imaging, and classification of marine life. This solution for underwater monitoring of biota preserves the advantages of traditional optical and acoustic solutions while overcoming many associated disadvantages for marine energy site environmental monitoring, such as difficulties in species detection and classification in low light or night and turbid environments. This new approach is a purposefully designed, reconfigurable adaptation of an existing class 3B laser technology into one UMSLI instrument that can be easily mounted on or around different classes of marine energy equipment, such as devices to capture ocean current energy or wave energy. The system uses relatively low average power, utilizes far-red (> 635nm) laser illumination to be invisible and eye-safe to marine animals, is compact, and cost-effective. The equipment is designed for long-term, maintenance-free operations (i.e., current design is targeting more than 7 days continuous operation), to inherently generate a sparse primary dataset that only includes detected anomalies, and to allow robust real-time automated animal classification and identification with a low data bandwidth requirement. The technology’s overarching goal for application, is a system that can be deployed to collect pre-installation baseline species observations at a proposed marine energy deployment site with minimal post-processing overhead. The envisioned system will also produce high-resolution imagery of marine animals through a wide range of conditions and support automated tracking and notification of the presence of managed animals within established perimeters of marine energy equipment to satisfy deployed marine energy projects’ endangered and threatened species monitoring requirements. Through the current project, we demonstrated the UMSLI prototype in an operational environment and increased the UMSLI’s Technology Readiness Level from 6 to 7. The project resulted in many novel technologies, including: 1) an eye-safe red laser based, low-cost LiDAR system that can detect targets up to 10 meters distance; 2) the GAN-based machine learning underwater LiDAR image enhancement technique (this is the first known application of GAN technique in underwater LiDAR); 3) LiDAR-based real-time automated detection capabilities; and 4) a template matching based automated classification tool. These technologies build a solid foundation for future efforts to develop an extended range electro-optical monitoring system suitable for marine energy deployments. In addition to technology development, a key lesson learned is that addressing regulatory and safety requirements must be front and center in any marine energy monitoring applications.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Assessing atomically thin delta-doping of silicon using mid-infrared ellipsometry

Hydrogen lithography has been used to template phosphine-based surface chemistry to fabricate atomic-scale devices, a process we abbreviate as atomic precision advanced manufacturing (APAM). In this work, we use mid-infrared variable angle spectroscopic ellipsometry (IR-VASE) to characterize single-nanometer thickness phosphorus dopant layers (δ-layers) in silicon made using APAM compatible processes. A large Drude response is directly attributable to theδ-layer and can be used for nondestructive monitoring of the condition of the APAM layer when integrating additional processing steps. Furthermore, the carrier density and mobility extracted from our room temperature IR-VASE measurements are consistent with cryogenic magneto-transport measurements, showing that APAM δ-layers function at room temperature. Finally, the permittivity extracted from these measurements shows that the doping in the APAM δ-layers is so large that their low-frequency in-plane response is reminiscent of a silicide. However, there is no indication of a plasma resonance, likely due to reduced dimensionality and/or low scattering lifetime.

2D material↗

DOE OSTI2020

Detecting Low-level Radiation Sources Using Border Monitoring Gamma Sensors

We consider a problem of detecting a low-level radiation source using a network of Gamma spectral sensors placed on the periphery of a monitored region. We propose a computationally light-weight, correlation-based method which is primarily intended for systems with limited computing capacity. Sensor measurements are combined at the fusion by first generating decisions at each time step and then taking their majority vote within a time widow. At each time step, decisions are generated using two strategies: (i) SUM method based on a threshold decision on a correlation statistic derived from measurements from all sensors, and (ii) OR method based on logical-OR of threshold decisions based on correlations statistics of individual sensor measurements. We derive analytical performance bounds for false alarm rates of SUM and OR methods, and show that their performance is enhanced by the temporal smoothing of majority vote within a time window. Using measurements from a test campaign, we generate a border monitoring scenario with twelve 2"x2" NaI Gamma sensors deployed on the periphery of 42m x 42m outdoor region. A Cs-137 source is moved in a straight-line across this region, starting several meters outside and finally moving away from it. We illustrate the performance of both correlation-based detection methods, and compare their performances with each other and with a particle filter method. Overall, under small false-alarm conditions, the OR fusion is found to produce better detection performance.

Sen, Satyabrata↗

DOE OSTI2026

Chemical and Radiological Compatibility Testing of 3D Printed Materials

To dramatically increase the adaptability, performance, and safety of processes in support of the Defense Waste Processing Facility (DWPF), Savannah River National Lab (SRNL) plans to perform chemical and radiological compatibility testing on a wide variety of 3D printed materials of interest. The 3D printing process provides numerous strategic operational benefits such as rapid prototyping of complex designs and geometry specific to the needs of the nuclear waste disposition process, as well as on-demand rapid prototyping and iteration with materials that aren’t as accessible through traditional manufacturing methods. Reaction chemistry in simulated waste batches can be matched closely to its radioactive counterpart, but glass reactor vessels have limitations. Vessel geometry can play a big factor in mixing transport limitations, process chemistry, and degradation reaction kinetics. In addition, additive manufacturing allows for much more detailed vessel design than traditional alternatives. Waste processing techniques in DWPF also encounter extreme chemical environments including high pH, strong acids, abrasive slurries, and significant irradiation. To meet these challenges, a matrix of various polymer, ceramic, and metal additive manufacturing materials have been exposed to a suite of chemical environments of interest as well as radioactive dose (such as gamma radiation from 60 Co) to properly test their durability under these conditions. Mass change has been monitored over a period of up to a week in these conditions, as well as added characterization for surface modification through Scanning Electron Microscopy/Electron Dispersive X-ray analysis (SEM/EDX). Further chemical characterization has been monitored through Fourier-Transform InfraRed Spectroscopy (FTIR), with planned investigation via thermal and tensile strength degradation. While the direct product of this research is identification of material(s) that can withstand specific hazardous environments encountered by the mercury water wash tank in DWPF process simulation experiments, the reference base of materials will be used for many other nuclear processes in the pursuit of rapidly developed, cost-efficient, and highly specific devices for environmental remediation and much more.

Wilson, Nathan W. [Savannah River National Laborat↗

DOE OSTI2021

The Event Detection System in the NEXT-White Detector

This article describes the event detection system of the NEXT-White detector, a 5 kg high pressure xenon TPC with electroluminescent amplification, located in the Laboratorio Subterráneo de Canfranc (LSC), Spain. The detector is based on a plane of photomultipliers (PMTs) for energy measurements and a silicon photomultiplier (SiPM) tracking plane for offline topological event filtering. The event detection system, based on the SRS-ATCA data acquisition system developed in the framework of the CERN RD51 collaboration, has been designed to detect multiple events based on online PMT signal energy measurements and a coincidence-detection algorithm. Implemented on FPGA, the system has been successfully running and evolving during NEXT-White operation. The event detection system brings some relevant and new functionalities in the field. A distributed double event processor has been implemented to detect simultaneously two different types of events thus allowing simultaneous calibration and physics runs. This special feature provides constant monitoring of the detector conditions, being especially relevant to the lifetime and geometrical map computations which are needed to correct high-energy physics events. Other features, like primary scintillation event rejection, or a double buffer associated with the type of event being searched, help reduce the unnecessary data throughput thus minimizing dead time and improving trigger efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Augmented Kalman filter with a reduced mechanical model to estimate tower loads on a land-based wind turbine: a step towards digital-twin simulations

This article presents an application of the Kalman filtering technique to estimate loads on a wind turbine. The approach combines a mechanical model and a set of measurements to estimate signals that are not available in the measurements, such as wind speed, thrust, tower position, and tower loads. The model is severalfold faster than real time and is intended to be run online, for instance, to evaluate real-time fatigue life consumption of a field turbine using a digital twin, perform condition monitoring, or assess loads for dedicated control strategies. The mechanical model is built using a Rayleigh–Ritz approach and a set of joint coordinates. We present a general method and illustrate it using a 2-degrees-of-freedom (DOF) model of a wind turbine and using rotor speed, generator torque, pitch, and tower-top acceleration as measurement signals. The different components of the model are tested individually. The overall method is evaluated by computing the errors in estimated tower-bottom-equivalent moment from a set of simulations. From this preliminary study, it appears that the tower-bottom-equivalent moment is obtained with about 10 % accuracy. The limitation of the model and the required steps forward are discussed.

17 WIND ENERGY↗

DOE OSTI2025

Shear-Wave Radiation Patterns from Explosive and Earthquake Sources in Scattering, Heterogeneous Media

Distinguishing whether a seismic event is an earthquake or an explosion is a core problem in explosion monitoring. For simplistic models, earthquakes produce a predictable S-wavefield based on their radiation pattern, while an explosion produces no S-wavefield. However, observations from nuclear tests show that explosions can produce significant S-wave energy on both horizontal components. We perform numerical experiments using SPECFEM to constrain when an S-wavefield generated from an explosion might differ from one produced by an earthquake. We generate the S-wavefield for our explosions by placing the source location within a small region consisting of large velocity heterogeneities. For the 2D cases investigated here, a crucial condition is that the size of the region of heterogeneities must be much smaller (approximately 1/12th) than the minimum wavelength of the wavefield for our simulation setups. We investigate both isotropic heterogeneities and anisotropic heterogeneities. Initial results demonstrate that the heterogeneous region lowers the P/S amplitude ratios of an explosion. The presence of strong anisotropic heterogeneities near the source can also produce an S-wavefield with similar amplitudes to the P-wavefield. Lastly, we show that S-wave polarization angles vary as a function of azimuth and distance for explosive sources in the presence of small-scale heterogeneities.

58 GEOSCIENCES↗

DOE OSTI2021

Characteristics of an Introduced Walleye Population with Implications for Suppression

Abstract The management of introduced fishes, including Walleye Sander vitreus, whether for control or enhancement, requires understanding of population dynamics at the invasion front. Walleye recently established in the Pend Oreille basin, Idaho, threaten the existing salmonid-based fish community and associated recreational fishery. Therefore, the objectives of this study were to describe population growth and associated life history characteristics. Walleye were sampled in October of 2011, 2014, and 2017 using a standardized gill netting survey protocol to describe trends in relative abundance and evaluate population dynamics. Relative abundance increased exponentially from 1.4 to 4.3 fish/net over the 6-year monitoring period. This population was characterized by fast somatic growth, robust body condition, and early age at maturity at or near the biological maxima for Walleye. Among the survey years, mean length at age 2 varied for female (359–441 mm) and male (358–426 mm) Walleye and relative weight varied from 91 to 98. The sampled Walleye matured at 1 to 4 years of age, and recruitment became more consistent as abundance increased. These density-dependent metrics suggest that the Walleye population is still at low density relative to carrying capacity. The information that was gained from this study was used to better understand potential risks and guide management decisions related to experimental population suppression that is now underway. Suppression under these conditions must overcome the recruitment capabilities of the population. We conclude that natural mortality is likely regulated by density-dependent processes. Therefore, at current (low) density, fishing mortality may be entirely additive and compensation is unlikely to further complicate management.

Ryan, Robert G.↗

DOE OSTI2025

Application of Atmospheric Gases and Particulate Matter to the Assessment of Urban Heat Island

Background: Urban heat island (UHI), where built areas are warmer compared to non-urban regions, increases human related diseases and mortality. A key challenge in UHI analysis is the designation of sites as urban or suburban/rural; however, the growing complexity of green spaces in urban areas and the predominance of the transportation sector in nonurban areas creates a dilemma for distinct delineation. Objectives: This study aims to utilize the variability of atmospheric components such as particulate matter (PM), inorganic gases, and volatile organic compounds (VOCs) as direct tracers of the degree of urbanization for ground-based measurements to fully comprehend UHI in convoluted regions with indistinct delineation of urban and nonurban environments. Methods: Atmospheric gases and aerosols were used as direct tracers of urbanization for UHI analysis. Inorganic gases and particulate matter were monitored in two sites in a southeastern US city with varying degrees of urbanization. VOCs were analyzed using a proton transfer reaction time-of-flight mass spectrometer. Results: The more-urbanized site exhibited warmer night conditions and elevated total oxidant levels, leading to the formation of nanometer-sized particles. Machine learning analysis revealed similar atmospheric pollutant profiles for both sites, suggesting comparable sources and variability. Biogenic VOCs were enhanced at the less-urbanized site; however, levels of anthropogenic aromatic VOCs were comparable for both sites. A comprehensive mass spectra analysis revealed distinct molecular backbones per site that further affirmed the applicability of VOCs as indicators of urbanization. Conclusion: This study concludes that VOCs provide more direct and accurate information than typical inorganic gases and PM parameters for characterizing the degree of urbanization. Further exploration of VOCs can enhance our understanding of UHI dynamics and its interaction with vegetation in urban green spaces.

Air quality sensor↗

DOE OSTI2025

Evaluating Tools and Technologies for Monitoring Baleen Whales During Offshore Wind Foundation Installation

Impacts to baleen whales are of particular concern in the context of offshore wind development because of their conservation status, the overlap of their habitat with current and planned offshore wind energy facilities, and their expected sensitivity to low-frequency sounds, such as those produced during pile driving. Therefore, this report focuses on monitoring technologies capable of detecting this species group. The scope of this report is to assess the current state of technologies and methods for monitoring baleen whales in low- and no-light conditions in conjunction with offshore wind foundation installation. This work considers the performance of various sensing technologies that can be used to observe the presence of baleen whales near offshore construction activities. The scope of work includes: 1. Technology Performance Metrics – Identify metrics that can be used to assess technology performance. 2. Technology Evaluation – Synthesize the past performance of technologies with respect to the performance metrics based on available literature. 3. Technology Characterization Framework – Describe a potential framework to characterize technology performance with a standardized approach. 4. Technology Research and Development Needs – Identify future needs and opportunities for research, development, and deployment to improve technologies.

17 WIND ENERGY↗

DOE OSTI2024

"Designing, simulating, and performing the 100-AV field test for the CIRCLES consortium: Methodology and Implementation of the Largest mobile traffic control experiment to date"

Previous controlled experiments on single-lane ring roads have shown that a single partially autonomous vehicle (AV) can effectively mitigate traffic waves. This naturally prompts the question of how these findings can be generalized to field operational, high-density traffic conditions. To address this question, the Congestion Impacts Reduction via CAV-in-the-loop Lagrangian Energy Smoothing (CIRCLES) Consortium conducted MegaVanderTest (MVT), a live traffic control experiment involving 100 vehicles near Nashville, TN, USA. This article is a tutorial for developing analytical and simulation-based tools essential for designing and executing a live traffic control experiment like the MVT. It presents an overview of the proposed roadmap and various procedures used in designing, monitoring, and conducting the MVT, which is the largest mobile traffic control experiment at the time. The design process is aimed at evaluating the impact of the CIRCLES AVs on surrounding traffic. The article discusses the agent-based traffic simulation framework created for this evaluation. A novel methodological framework is introduced to calibrate this microsimulation, aiming to accurately capture traffic dynamics and assess the impact of adding 100 vehicles to existing traffic. The calibration model's effectiveness is verified using data from a six-mile section of Nashville's I-24 highway. The results indicate that the proposed model establishes an effective feedback loop between the optimizer and the simulator, thereby calibrating flow and speed with different spatiotemporal characteristics to minimize the error between simulated and real-world data. Finally, We simulate AVs in multiple scenarios to assess their effect on traffic congestion. This evaluation validates the AV routes, thereby contributing to the execution of a safe and successful live traffic control experiment via AVs.

Ameli, Mostafa↗

DOE OSTI2024

Transfer learning for probabilistic localization of hidden cracks in concrete structures

Abstract The utility of discriminative supervised learning models built using multiple training-data sources is investigated for hidden crack localization in concrete. Feed-forward neural network (FFNN) is chosen as the model architecture, and transfer learning is used to assimilate the information obtained from different sources (computational physics simulations and laboratory experiments). The labeled training data consists of values of a damage index and the known locations of hidden cracks. The classification models need to learn how the presence of damage (hidden cracks) affects the damage index at different sensors for different test conditions. To this end, diagnostic FFNN models are built by sequentially adding and training new hidden layers to assimilate labeled information from computer models (different model geometries, test conditions, crack lengths, crack locations) and laboratory experiments on a plain cement slab. These transfer learning-based models are then used to localize damage in concrete specimens that reflect real-world conditions (i.e., specimens with steel reinforcement and randomly distributed aggregate). The actual damage state in these specimens is determined by extracting cores and performing petrographic studies on the extracted cores. The damage probability estimated by transfer learning-based models is compared with the petrographic damage rating index (DRI) to identify the most suitable approach to train the diagnostic models. The transfer learning-based diagnostic methodology shows promise and could be used in various structural health monitoring applications, where sufficient labeled data are typically not available from a single data source.

Miele, S.↗

DOE OSTI2025

Long-Term Evaluation of Remedial Technology Performance in the Laboratory: Multi-year Experimental Test Plan

An understanding of the long-term effectiveness of remediation technologies is central to sustainable environmental cleanup. Long-term experiments are valuable for reducing uncertainty and predicting remediation outcomes at scales required for regulatory compliance. However, these types of tests can be costly and challenging to interpret. Therefore, contaminated sites often rely on short-term laboratory experiments that may not account for the potentially significant effects of gradual, time- dependent processes governing contaminant retention, release, and species transformation. For example, short-term lab experiments (from months to a year) conducted with sediments from the unsaturated and saturated zones at the Hanford Site play an important role in initial evaluations of remediation technologies but cannot capture the full extent of time-dependent reactions, leaving uncertainties in field-scale deployment. Here, long-term testing will be conducted on select technologies based on their performance in short-term testing. The overall objective is to directly address the challenges described above by generating and analyzing data on long-term (2–10 years) efficacy of selected remediation technologies, integrating this understanding into models, and providing critical input for remediation planning, monitoring, and 5-year review cycles for field-implemented remedies. Specific objectives include: 1. Evaluating long-term efficiency of promising remedies under site-specific conditions. 2. Generating robust parameters for modeling, reducing uncertainty in predictive simulations. 3. Advancing integrated monitoring by combining geochemical and geophysical observations. 4. Informing field-scale implementation by incrementally advancing technologies, identifying failure mechanisms early, and prioritizing robust, cost-effective remedies. Through systematic evaluation of technologies in laboratory-scale column experiments, integrated monitoring, and modeling support, this project is designed to bolster confidence in the long-term robustness of selected technologies. The ultimate outcome is the identification and deployment of more reliable, cost-effective remedies that safeguard human health and the environment while reducing the uncertainties that have historically hindered cleanup progress at Hanford Site. An experimental approach was developed and initiated for long-term testing potentially up to 10 years. The table below summarizes the experimental approach developed for testing select technologies and presented in this multi-year experimental test plan.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Stewardship Considerations for Nevada FFACO Corrective Action Units Closed through the EM NV Soils Activity based on Monitoring of Radionuclide Transport

This report summarizes the EM NV/DRI work with the intent of conveying this information to the long-term land managers who will assume responsibility as EM NV completes its environmental restoration mission. A brief description of each of the six evaluated Soils Activity sites is provided, which is followed by a discussion of the findings regarding radionuclide transport learned at the sites. The implications of these findings are examined for site management, routine monitoring, and monitoring during potentially adverse events. Possible mitigation actions are also identified. The appendices provide a more detailed examination of the conditions under which radionuclide transport occurs at these sites.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Model predictive control of heating, ventilation, and air conditioning (HVAC) systems: A state-of-the-art review

Due to the fast advancement of communication and information technology, intelligent buildings have garnered great interest. These buildings can forecast weather, ambient temperature, and sun irradiation and can modify heating, ventilation, and air conditioning (HVAC) operations appropriately, based on current and previous data. This change is intended to reduce HVAC system energy usage while maintaining an appropriate degree of thermal comfort and indoor air quality. Since its inception, model predictive control (MPC) has been one of the prospective solutions for HVAC management systems to reduce both costs and energy usage. Additionally, MPC is becoming increasingly practical as the processing capacity of building automation systems increases and a large quantity of monitored building data becomes available. MPC also provides the potential to improve the energy efficiency of HVAC systems via its capacity to consider limitations, to predict disruptions, and to factor in multiple competing goals such as interior thermal comfort and building energy consumption. Although substantial research has been conducted on MPC in building HVAC systems, there is a shortage of critical reviews and a lack of a comprehensive framework that formulates and defines the applications. Here, this article provides a comprehensive state-of-the-art overview of MPC in HVAC systems. Detailed discussions of modeling approaches and optimization algorithms are included. Numerous design aspects such as prediction horizon, occupancy behavior, building type, and cost function, that impact MPC performance are discussed in detail. The technical characteristics, advantages, and disadvantages of various types of modeling software are discussed. The primary objective of this work is to highlight critical design characteristics for the MPC control scheme and to give improved suggestions for future research. Moreover, numerous prospective scenarios have been suggested that might provide future research direction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

A Machine Learning Model for Predicting Composition of Catalytic Coprocessing Products from Molecular Beam Mass Spectra

Demand for the development of an automated and integrated refining process for biofuels has increased in recent years due to the lack of generalized process inspection tools. In bio-oil upgrading processes, all process variables are maintained based on the offline specification of intermediates and products. A lack of real-time product specifications in batch-wise monitoring can cause process failure and wasted resources. Therefore, there is a need for a fast and accurate intermediates/product specification tool that can be used for real-time specification to reduce waste and mitigate the risk of process failure. Here, to address this gap, we developed a machine learning (ML) model for predicting speciated bio-oil composition, including paraffin, iso-paraffins, olefins, naphthene, and aromatics. The model is trained using the mass spectra from upgraded products collected in the vapor phase before condensation and predicts the composition of the condensed product. Training ML models using raw mass spectra is challenging due to numerous overlapped peaks originating from different parent compounds. With this in mind, we propose a protocol that (i) transforms raw mass spectra to chemistry-inspired predefined features and (ii) trains decision tree-based models using these features. Our results show that the random forest model was robust against overfitting and had the highest accuracy compared to other models. Moreover, a stochastic ablation method determined the eight most significant features while maximizing the accuracy. Our protocol facilitates real-time compositional analysis of upgraded bio-oils and thus real-time process monitoring. Additionally, this protocol enables the rational design of efficient catalysts and the determination of optimal process conditions.

09 BIOMASS FUELS↗