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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine learning-aided inverse design for biogas upgrading through biological CO 2 conversion

The biogas upgrading process through bioconversion of CO 2 to CH 4 by hydrogenotrophic methanogens is an attractive strategy for energy decarbonation. Many studies have optimized operational parameters to improve key performance indicators such as CH 4 % and H 2 utilization efficiency. However, inconsistent laboratory conditions make it challenging to compare results. Existing models for analyzing operating conditions can only assess the impact of individual conditions and lack the ability to simultaneously optimize multiple conditions. To address this, two XGBoost models were built with R 2 of 0.779 and 0.903 with data collected from literatures and were embedded into multi-objective partitive swarm optimization algorithm to optimal operating conditions. Predictions were compared with experimental validations under optimized conditions, revealing an 8.50% and 2.95% relative error in CH 4 % and H 2 conversion rate, respectively. This approach streamlines biogas upgrading processes, offering a data-driven solution to enhance efficiency and consistency in the pursuit of sustainable methane production.

Biogas upgrading↗
DOE OSTI2020

Hydrogen production from lignocellulosic hydrolysate in an up-scaled microbial electrolysis cell with stacked bio-electrodes

Hydrogen production from renewable resources via microbial electrolysis cells (MECs) is a promising approach for sustainable energy production. Yet high hydrogen yield from real feedstocks has not been demonstrated in up-scaled MECs. In this study, a 10-L single chamber MEC with a high electrode surface area to volume ratio (66 m 2 /m 3 ) was constructed and electroactive cathodic biofilms were enriched for hydrogen evolution reaction. A high hydrogen yield of 91% was achieved using lignocellulosic hydrolysate with a hydrogen production rate of 0.71 L/L/D at an organic loading rate of 0.4 g/D. The anodic and cathodic microbial communities, with Enterococcus spp. as the known electroactive bacteria, were capable of achieving current densities of 13.7 A/m 2 and 16.5 A/m 2 , respectively. Finally, a machine learning algorithm was used to investigate the correlation between community data and electrochemical performance, and the critical genera on determining current density were identified.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Computational workflows that combine molecular dynamics (MD) simulations and emerging data-centric (DC) methods can accelerate the screening and analysis of solvent systems experimentally and computationally. Here, MD simulations provide atomic positions and velocities of reactant, solvent, and catalyst materials that can be manipulated into data representations that in turn can be used by DC techniques to conduct predictive modeling, feature extraction, and experimental design. For liquid-phase catalytic applications, emerging DC techniques such as Convolutional and Graph Neural Networks (CNN/GNN), Topological Data Analysis (TDA), and Active Learning (AL) can leverage MD and experimental data to quickly predict solvent effects on reaction outcomes. For instance, in recent studies, 3D solvent environments obtained with MD have been exploited by CNNs to predict experimental reaction rates for homogeneous acid-catalyzed lignocellulosic processes. In this perspective, we discuss basic principles of DC methods and how these can be combined with MD to enable high-throughput screening of solvent selection for diverse catalysis applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

ECNet is an evolutionary context-integrated deep learning framework for protein engineering

Abstract Machine learning has been increasingly used for protein engineering. However, because the general sequence contexts they capture are not specific to the protein being engineered, the accuracy of existing machine learning algorithms is rather limited. Here, we report ECNet (evolutionary context-integrated neural network), a deep-learning algorithm that exploits evolutionary contexts to predict functional fitness for protein engineering. This algorithm integrates local evolutionary context from homologous sequences that explicitly model residue-residue epistasis for the protein of interest with the global evolutionary context that encodes rich semantic and structural features from the enormous protein sequence universe. As such, it enables accurate mapping from sequence to function and provides generalization from low-order mutants to higher-order mutants. We show that ECNet predicts the sequence-function relationship more accurately as compared to existing machine learning algorithms by using ~50 deep mutational scanning and random mutagenesis datasets. Moreover, we used ECNet to guide the engineering of TEM-1 β-lactamase and identified variants with improved ampicillin resistance with high success rates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Fatty acid capped, metal oxo clusters as the smallest conceivable nanocrystal prototypes

Metal oxo clusters of the type M 6 O 4 (OH) 4 (OOCR) 12 (M = Zr or Hf) are valuable building blocks for materials science. Here, we synthesize a series of zirconium and hafnium oxo clusters with ligands that are typically used to stabilize oxide nanocrystals (fatty acids with long and/or branched chains). The fatty acid capped oxo clusters have a high solubility but do not crystallize, precluding traditional purification and single-crystal XRD analysis. We thus develop alternative purification strategies and we use X-ray total scattering and Pair Distribution Function (PDF) analysis as our main method to elucidate the structure of the cluster core. We identify the correct structure from a series of possible clusters (Zr3, Zr4, Zr6, Zr12, Zr10, and Zr26). Excellent refinements are only obtained when the ligands are part of the structure model. Further evidence for the cluster composition is provided by nuclear magnetic resonance (NMR), infrared spectroscopy (FTIR), thermogravimetry analysis (TGA), and mass spectrometry (MS). We find that hydrogen bonded carboxylic acid is an intrinsic part of the oxo cluster. Using our analytical tools, we elucidate the conversion from a Zr6 monomer to a Zr12 dimer (and vice versa), induced by carboxylate ligand exchange. Finally, we compare the catalytic performance of Zr12-oleate clusters with oleate capped, 5.5 nm zirconium oxide nanocrystals in the esterification of oleic acid with ethanol. The oxo clusters present a five times higher reaction rate, due to their higher surface area. Since the oxo clusters are the lower limit of downscaling oxide nanocrystals, we present them as appealing catalytic materials, and as atomically precise model systems. In addition, the lessons learned regarding PDF analysis are applicable to other areas of cluster science as well, from semiconductor and metal clusters, to polyoxometalates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deep Learning Accelerated History Matching and Forecasting in Geologic CO 2 Sequestration [Slides]

We have successfully developed a predictive workflow for the Geologic CO 2 Sequestration using a deep learning model based on the Fourier Neural Operator. The workflow has high accuracy for predicting pressure & saturation during the injection and post-injection periods and has decent accuracy for predicting water and CO 2 production rates during injection period. It is necessary to train exclusive DNN models for pressure prediction in long term GCS, but for saturation prediction, we can use a single model to predict it.

58 GEOSCIENCES↗
DOE OSTI2022

Application of FARM to an IES scenario within the FORCE ecosystem

The FARM (Feasible Actuator Range Modifier) software module is a component of the RAVEN-based FORCE framework for analysis of Integrated Energy Systems (IES). FARM supports the HERON software module in the evaluation of the optimal dispatch by evaluating feasible set-points for the different IES unit components. Set-points are required to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, the hydrogen production rate, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). This problem is addressed by adopting a two-stage approach. First, the HERON power dispatcher determines set-points that meet the constraints on the former variables (e.g., power levels and power ramp rate limits). These constraints are called explicit constraints. Then, FARM adjusts these set-points to ensure the respect of the limits on the latter variables given the knowledge of the system physics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). The original version of the FARM software module (FARM-Alpha) was released by Argonne National Laboratory in January 2021. In the latest version of the code released in July 2022 (FARM-Delta), the Reference Governor (RG) algorithm was upgraded to a Multi-Input Multi-Output version from its original Single-Input Single-Output form. The RG algorithm acts to enforce constraints. With this improvement an IES unit is now treated as a single dynamic system from the standpoint of control. The crosstalk among components in an IES unit is now fully considered thereby ensuring a true optimization is obtained for those units that have multiple set-points. In this report, the capabilities of FARM-Delta operating within the FORCE ecosystem are demonstrated for an IES test case. The specific configuration of IES unit for this case was selected by the IES team with consultation from the Advanced Reactor IES Expert Group. A full TEA analysis that invoked HERON, HYBRID, FARM, and RAVEN was performed and serves to demonstrate how the latest modification to FARM algorithms (i.e., state variable selection, state-space matrices derivation, set-point verification) can shape setpoints that might otherwise compromise the health of equipment through accelerated wear and tear. In this specific test case, it was demonstrated that these algorithms ensure a more efficient utilization of steam resources to be shared by two different subsystems, namely Balance of Plant (BOP) and High-Temperature Steam Electrolysis (HTSE). Finally, some code improvements that can further enhance the user-friendliness are suggested.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Efficiency of ML Anomaly Detection Triggers for Emerging Jets

Novel machine learning-based anomaly detection Level 1 (L1) triggers are currently under development at CMS, namely AXOL1TL and CICADA. The former employs a variational autoencoder, while the latter utilizes a convolutional autoencoder. These triggers aim to balance rate reduction with model independence, enabling the selection of potentially significant events that might be overlooked by traditional triggers relying on basic kinematic variable selections. Consequently, they have the potential to enhance signals indicative of physics beyond the Standard Model, such as those associated with emerging jets. Such signals are predicted by models featuring a composite dark sector where long-lived particles decay into Standard Model jets with displaced tracks and numerous vertices. This study evaluates the efficiency of these anomaly detection triggers in selecting events with emerging jets produced via the s-channel production of two dark quarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible

Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Exoplanets in the Antarctic Sky. IV. Dual-band Photometry of Variables Found by the CSTAR-II Commissioning Survey at the North Sky

From the experiences learned in three decades of exoplanet search, wide-field transit surveys have proven to be one of the most effective ways to detect exoplanets. Wide field of view, however, suffers from high false-positive rates caused by blended eclipsing binaries. The chromaticity in eclipse depth is an effective feature to distinguish low-depth eclipsing binaries from transiting exoplanets, making multiple-band photometry follow-up advantageous before a target is passed onto more expensive spectroscopic follow-up. Moreover, a multiple-band photometric survey is itself a powerful method to find and vet planetary candidates and narrow down the candidate list of high-priority targets. In this work, we report the first results of a dual-band (Sloan-g and -i) wide-field photometry survey—the Chinese Small Telescope ARray II (CSTAR-II), an updated version of the original CSTAR. As a key component of the Chinese Exoplanet Searching Program from Antarctica, CSTAR-II has been tested thoroughly at a remote arctic site near Mohe during the winter of 2014. In total, 13,531 light curves with the best overall photometric precision of ∼3 mmag were extracted from 7721 stars in the Sloan-g and -i bands. Using a robust method, we have detected 63 variables, of which 48 are newly discovered. The dual-band photometric results as well as the stellar properties of the detected sources are provided in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Efficiency of ML Anomaly Detection Triggers for Emerging Jets

Novel machine learning-based anomaly detection Level 1 (L1) triggers are currently under development at CMS, namely AXOL1TL and CICADA. The former employs a variational autoencoder, while the latter utilizes a convolutional autoencoder. These triggers aim to balance rate reduction with model independence, enabling the selection of potentially significant events that might be overlooked by traditional triggers relying on basic kinematic variable selections. Consequently, they have the potential to enhance signals indicative of physics beyond the Standard Model, such as those associated with emerging jets. Such signals are predicted by models featuring a composite dark sector where long-lived particles decay into Standard Model jets with displaced tracks and numerous vertices. This study evaluates the efficiency of these anomaly detection triggers in selecting events with emerging jets produced via the s-channel production of two dark quarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Efficiency of ML Anomaly Detection Triggers for Emerging Jets

Novel machine learning-based anomaly detection Level 1 (L1) triggers are currently under development at CMS, namely AXOL1TL and CICADA. The former employs a variational autoencoder, while the latter utilizes a convolutional autoencoder. These triggers aim to balance rate reduction with model independence, enabling the selection of potentially significant events that might be overlooked by traditional triggers relying on basic kinematic variable selections. Consequently, they have the potential to enhance signals indicative of physics beyond the Standard Model, such as those associated with emerging jets. Such signals are predicted by models featuring a composite dark sector where long-lived particles decay into Standard Model jets with displaced tracks and numerous vertices. This study evaluates the efficiency of these anomaly detection triggers in selecting events with emerging jets produced via the s-channel production of two dark quarks.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Evaluation of the economic implications of varied pressure drawdown strategies generated using a real-time, rapid predictive, multi-fidelity model for unconventional oil and gas wells

Experience has suggested that pressure maintenance in hydraulically fractured reservoirs via lower, more sustained production drawdowns may offer improved cumulative recovery and overall resource extraction efficiency compared to more rapid drawdown approaches aimed at generating high initial production. However, given the inherent variability of oil and natural gas markets, operators pursue production strategies that maximize profitability over resource extraction efficiency. This study focuses on evaluating the implications of contrasting pressure drawdown strategies on the long-term production and resulting economics for a real, producing unconventional gas well in the Marcellus Shale of the Appalachian Basin using a techno-economic analysis approach. Our research combines elements of well-specific horizontal well design, production forecasting, equipment sizing and capital cost estimation, operating cost estimation, and revenue and tax calculations. Gas production forecast outlook scenarios were generated under varying pressure drawdowns using two approaches: 1) a novel physics-informed machine learning workflow and 2) traditional reservoir simulation. A discounted cash flow model was used to evaluate the resulting economic implications for each drawdown scenario—generating output for exploring the coupled effect of factors like the timing and volume of gas production, prevailing economic and market conditions for natural gas, and overall estimated ultimate recovery on profitability metrics such as internal rate of return and net present value. Results show that there is potential to maximize the cumulative gas produced in the specific case study well by employing a lower pressure drawdown. Conversely, the greatest profitability is achieved using rapid drawdown as signified by a small, specific subset of our outlook scenarios. On an averaging basis, we find that the combinations of highest cumulative producing and most profitable scenarios occur under lower drawdowns with long (>40 years) producing timeframes, but require higher relative gas price and lower discounting considerations. Further, the machine learning predictive outlooking capability proved effective for enabling rapid generation of a multitude of scenario forecasts. As a result, a variety of prominent example cases could be generated to strike the balance of greater productivity and economic return given their associated producing features and economic conditions when compared to similar producing scenarios—critical insight that offers improved decision support for unconventional oil and gas operations.

42 ENGINEERING↗
DOE OSTI2024

Progress of Gas Injection EOR Surveillance in the Bakken Unconventional Play—Technical Review and Machine Learning Study

Although considerable laboratory and modeling activities were performed to investigate the enhanced oil recovery (EOR) mechanisms and potential in unconventional reservoirs, only limited research has been reported to investigate actual EOR implementations and their surveillance in fields. Eleven EOR pilot tests that used CO2, rich gas, surfactant, water, etc., have been conducted in the Bakken unconventional play since 2008. Gas injection was involved in eight of these pilots with huff ‘n’ puff, flooding, and injectivity operations. Surveillance data, including daily production/injection rates, bottomhole injection pressure, gas composition, well logs, and tracer testing, were collected from these tests to generate time-series plots or analytics that can inform operators of downhole conditions. A technical review showed that pressure buildup, conformance issues, and timely gas breakthrough detection were some of the main challenges because of the interconnected fractures between injection and offset wells. The latest operation of co-injecting gas, water, and surfactant through the same injection well showed that these challenges could be mitigated by careful EOR design and continuous reservoir monitoring. Reservoir simulation and machine learning were then conducted for operators to rapidly predict EOR performance and take control actions to improve EOR outcomes in unconventional reservoirs.

Energy & Fuels↗
DOE OSTI2022

Online Characterization of Mixed Plastic Waste Using Machine Learning and Mid-Infrared Spectroscopy

To recycle the mixed plastic wastes (MPW), it is important to obtain the compositional information online in real time. We present a sensing framework based on a convolutional neural network (CNN) and mid-infrared spectroscopy (MIR) for the rapid and accurate characterization of MPW. The MPW samples are placed on a moving platform to mimic the industrial environment. The MIR spectra are collected at the rate of 100 Hz, and the proposed CNN architecture can reach an overall prediction accuracy close to 100%. Therefore, the proposed method paves the way toward the online MPW characterization in industrial applications where high throughput is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Deep learning-assisted modeling for χ (2) nonlinear optics

Modeling second-order (χ(2)) nonlinear optical processes remains computationally expensive due to the need to resolve fast field oscillations and simulate wave propagation using methods such as the split-step Fourier method (SSFM). This can become a bottleneck in real-time applications, such as high-repetition-rate laser systems requiring rapid feedback and control. We present a long short-term memory-based surrogate model trained on SSFM simulations generated from a start-to-end model of the photocathode drive laser at SLAC National Accelerator Laboratory’s Linac Coherent Light Source II. The model achieves over 250× speedup while maintaining high fidelity, enabling future real-time optimization and laying the foundation for data-integrated modeling frameworks and digital twins of laser systems.

Accelerator Physics (physics.acc-ph)↗
DOE OSTI2024

Local convergence analysis of an inexact trust-region method for nonsmooth optimization

In Baraldi, we introduced an inexact trust-region algorithm for minimizing the sum of a smooth nonconvex function and a nonsmooth convex function in Hilbert space—a class of problems that is ubiquitous in data science, learning, optimal control, and inverse problems. Furthermore, this algorithm has demonstrated excellent performance and scalability with problem size. In this paper, we enrich the convergence analysis for this algorithm, proving strong convergence of the iterates with guaranteed rates. In particular, we demonstrate that the trust-region algorithm recovers superlinear, even quadratic, convergence rates when using a second-order Taylor approximation of the smooth objective function term.

97 MATHEMATICS AND COMPUTING↗