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DOE OSTI2025

Molecular simulation and artificial intelligence for the circular economy of bioenergy and bioproducts

The concept of the circular bioeconomy is a carbon neutral, sustainable system with zero waste. One vision for such an economy is based upon lignocellulosic biomass. This lignocellulosic circular bioeconomy requires CO 2 absorption from biomass growth and the efficient deconstruction of recalcitrant biomass into solubilized and fractionated biopolymers, which are then used as precursors for the sustainable production of high-quality liquid fuels, chemical bioproducts, and bio-based materials. Here, in this study, we summarize the roles that molecular dynamics (MD) simulations and machine learning (ML) are playing in overcoming several fundamental challenges hindering the adoption of a circular bioeconomy. Specifically, we discuss the role of MD and ML/AI in overcoming lignocellulose recalcitrance by designing biomass pretreatment methods to efficiently produce solubilized cellulose/lignin/hemicellulose and of that in improving energy-intensive manufacturing of biomass-based materials and their structural and mechanical properties. Quantum mechanical methods and MD simulations, in addition to offering a mechanistic understanding of biomass deconstruction and biomaterials design, can provide meaningful structural, energetics, and physiochemical properties as inputs to train AI/ML models. The ML models can guide the experimental prioritization of materials/solvents and process parameters that significantly accelerate the development of biofuel and biomaterial components of the circular bioeconomy.

Smith, Jeremy C. [Oak Ridge National Laboratory (O↗

NASA NTRSDate not supplied

Synthetic Hyperspectral Data for Global Water Quality Algorithm Development

Eutrophication and increasing prevalence of potentially toxic algal blooms (cyanoHABs) among global inland water bodies have become a major ecological concern and require direct attention. There is now a growing necessity to develop pragmatic approaches that allow timely and effective extrapolation of local aquatic processes, to spatially resolved global products. Planned aquatic biogeochemistry remote sensing data products from hyperspectral imagers such as NASA’s Surface Biology and Geology (SBG) mission and relevant aquatic sensor sensitivity precursor airborne imaging spectrometer data provide unprecedented radiometric resolution and sensor sensitivity for characterizing complex aquatic ecosystems. However, scarcity of high-quality freshwater in-situ optical data hinders our capability to develop and validate robust retrieval algorithms. A state-of-the-art synthetic dataset of paired top-of-atmosphere, bottom-of-atmosphere, and optical and biogeophysical data was developed through radiative transfer modeling to simulate natural freshwater ecosystems. A synthetic or precursor dataset for SBG is being used to train robust machine learning models to derive water quality products pertinent to SBG mission objectives. The dataset is also used to show the potential of performing vigorous aquatic sensitivity studies and explored pathways for how best to optimize hyperspectral data for machine learning development. A processing pipeline and resultant global synthetic/precursor dataset for inland waters is presented to establish the innovation for water quality studies of inland waters globally. Optical Society of America Imaging and Applied Optics Congress, Hyperspectral Imaging and Sounding of the Environment (OSA HISE) Meeting, 19-23 July 2021, Virtual Meeting, https://www.osa.org/enus/meetings/osa_meetings/optical_sensors_and_sensing_congress/program/hyperspectral_imaging_and_sounding_of_the_environm/

Synthetic↗

NASA NTRS1990

Integrated flight/propulsion control for supersonic STOVL aircraft

A technology program to investigate integrated flight/propulsion control-system design for STOVL fighter aircraft is described. Integrated control systems being developed by U.S. industry for specific STOVL concepts are discussed. Attention is given to NASA involvement in the definition of control concepts, design-methods and flying-qualities criteria, and the evaluation of these concepts and criteria in analytical design studies, in ground-based experiments, and in flight on the Harrier V/STOL research aircraft. Initial fixed-base simulation experiments conducted for two STOVL fighter concepts are discussed. These simulations defined acceptable transition flight envelopes, determined control power used during transition and hover, and provided evaluations of the integration of the flight and propulsion controls to achieve good flying qualities throughout the low-speed flight envelope.

Franklin, James A.↗

DOE OSTI2026

SMR safety through HTTF modeling and benchmark efforts for code validation for gas-cooled reactor applications

Accurate modeling and simulation tools for thermal-hydraulics calculations are a key element needed to design and license new advanced reactors including Small Modular Reactors (SMR) and Microreactors. Uncertainties in modeling and simulation can have significant safety and economic implications. The High Temperature Test Facility (HTTF) at Oregon State University (OSU) is a scaled integral effects experiment designed to investigate transient behavior in high-temperature gas-cooled prismatic-block nuclear reactors. High-quality measurement data is available from the HTTF that is suitable for a thermal-hydraulics code validation benchmark for gas-cooled reactor simulations. Here, this paper summarizes individual HTTF modeling efforts to date for tool validation at Idaho National Laboratory (INL), Argonne National Laboratory (ANL), Oregon State University (OSU) and Canadian Nuclear Laboratories (CNL) using system thermal-hydraulics codes, Computational Fluid Dynamics (CFD) codes and system-CFD code couplings. Also, the paper introduces the ongoing OECD Nuclear Energy Agency (NEA) High Temperature Gas Reactor Thermal-Hydraulics (HTGR T/H) benchmark that allows for better comparisons of results between different international modeling teams. The benchmark provides well defined computational problems that include code-to-code comparisons and comparisons to measured data. These problems provide an avenue for quantifying accuracy and identifying sources of uncertainty in thermal-hydraulics calculations, including in measured thermophysical properties, as part of validation for gas-cooled reactor simulation tools.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

NASA NTRS2012

A Tropospheric Emission Spectrometer HDO/H2O Retrieval Simulator for Climate Models

Retrievals of the isotopic composition of water vapor from the Aura Tropospheric Emission Spectrometer (TES) have unique value in constraining moist processes in climate models. Accurate comparison between simulated and retrieved values requires that model profiles that would be poorly retrieved are excluded, and that an instrument operator be applied to the remaining profiles. Typically, this is done by sampling model output at satellite measurement points and using the quality flags and averaging kernels from individual retrievals at specific places and times. This approach is not reliable when the model meteorological conditions influencing retrieval sensitivity are different from those observed by the instrument at short time scales, which will be the case for free-running climate simulations. In this study, we describe an alternative, categorical approach to applying the instrument operator, implemented within the NASA GISS ModelE general circulation model. Retrieval quality and averaging kernel structure are predicted empirically from model conditions, rather than obtained from collocated satellite observations. This approach can be used for arbitrary model configurations, and requires no agreement between satellite-retrieved and model meteorology at short time scales. To test this approach, nudged simUlations were conducted using both the retrieval-based and categorical operators. Cloud cover, surface temperature and free-tropospheric moisture content were the most important predictors of retrieval quality and averaging kernel structure. There was good agreement between the D fields after applying the retrieval-based and more detailed categorical operators, with increases of up to 30 over the ocean and decreases of up to 40 over land relative to the raw model fields. The categorical operator performed better over the ocean than over land, and requires further refinement for use outside of the tropics. After applying the TES operator, ModelE had D biases of 8 over ocean and 34 over land compared to TES D, which were less than the biases using raw model D fields.

Field, R. D.↗

DOE OSTI2024

Simulation of shot noise effects in the EIC strong hadron cooling accelerator using real number of electrons

In the electron ion collider design, in order to achieve the peak luminosity 10 34 /cm 2 /s with a reasonable lifetime, an efficient coherent electron cooling scheme was proposed to reduce the hadron beam emittance growth. Such a cooling scheme requires a good electron beam quality with a small energy spread. However, the shot noise in the electron beam through the accelerator might be amplified due to the microbunching instability and degrades the electron beam quality in the modulator section of the strong hadron cooling channel and correspondingly cooling rate. In this study, we report on self-consistent simulations of these effects using a real number of electrons to capture the details of shot noise and analysis of the shot noise growth through the accelerator.

Qiang, Ji↗

NASA NTRS2020

How emissions uncertainty influences the distribution and radiative impacts of smoke from fires in North America

Fires and the aerosols that they emit impact air quality, health, and climate, but the abundance and properties of carbonaceous aerosol (both black carbon and organic carbon) from biomass burning (BB) remain uncertain and poorly constrained. We aim to explore the uncertainties associated with fire emissions and their air quality and radiative impacts from underlying dry matter consumed and emissions factors. To investigate this, we compare model simulations from a global chemical transport model, GEOS-Chem, driven by a variety of fire emission inventories with surface and airborne observations of black carbon (BC) and organic aerosol (OA) concentrations and satellite-derived aerosol optical depth (AOD). We focus on two fire-detection-based and/or burned-area-based (FD-BA) inventories using burned area and active fire counts, respectively, i.e., the Global Fire Emissions Database version 4 (GFED4s) with small fires and the Fire INventory from NCAR version 1.5 (FINN1.5), and two fire radiative power (FRP)-based approaches, i.e., the Quick Fire Emission Dataset version 2.4 (QFED2.4) and the Global Fire Assimilation System version 1.2 (GFAS1.2). We show that, across the inventories, emissions of BB aerosol (BBA) differ by a factor of 4 to 7 over North America and that dry matter differences, not emissions factors, drive this spread. We find that simulations driven by QFED2.4 generally overestimate BC and, to a lesser extent, OA concentrations observations from two fire-influenced aircraft campaigns in North America (ARCTAS and DC3) and from the Interagency Monitoring of Protected Visual Environments (IMPROVE) network, while simulations driven by FINN1.5 substantially underestimate concentrations. The GFED4s and GFAS1.2-driven simulations provide the best agreement with OA and BC mass concentrations at the surface (IMPROVE), BC observed aloft (DC3 and ARCTAS), and AOD observed by MODIS over North America. We also show that a sensitivity simulation including an enhanced source of secondary organic aerosol (SOA) from fires, based on the NOAA Fire Lab 2016 experiments, produces substantial additional OA; however, the spread in the primary emissions estimates implies that this magnitude of SOA can be neither confirmed nor ruled out when comparing the simulations against the observations explored here. Given the substantial uncertainty in fire emissions, as represented by these four emission inventories, we find a sizeable range in 2012 annual BBA PM2.5 population-weighted exposure over Canada and the contiguous US (0.5 to 1.6 µg/cu. m). We also show that the range in the estimated global direct radiative effect of carbonaceous aerosol from fires (−0.11 to −0.048 W/sq. m) is large and comparable to the direct radiative forcing of OA (−0.09 W/sq. m) estimated in the Fifth Assessment Report (AR5) of the Intergovernmental Panel on Climate Change (IPCC). Our analysis suggests that fire emissions uncertainty challenges our ability to accurately characterize the impact of smoke on air quality and climate.

North America↗

NASA NTRS1982

Analysis of geologic terrain models for determination of optimum SAR sensor configuration and optimum information extraction for exploration of global non-renewable resources. Pilot study: Arkansas Remote Sensing Laboratory, part 1, part 2, and part 3

Computer-generated radar simulations and mathematical geologic terrain models were used to establish the optimum radar sensor operating parameters for geologic research. An initial set of mathematical geologic terrain models was created for three basic landforms and families of simulated radar images were prepared from these models for numerous interacting sensor, platform, and terrain variables. The tradeoffs between the various sensor parameters and the quantity and quality of the extractable geologic data were investigated as well as the development of automated techniques of digital SAR image analysis. Initial work on a texture analysis of SEASAT SAR imagery is reported. Computer-generated radar simulations are shown for combinations of two geologic models and three SAR angles of incidence.

Kaupp, V. H.↗

DOE OSTI2024

A data-driven framework for predicting machining stability: employing simulated data, operational modal analysis, and enhanced transfer learning

Chatter, a self-excited vibration phenomenon, presents a significant challenge in machining operations, particularly in high-speed milling, where it can degrade tool life, reduce material removal efficiency, and compromise workpiece quality. Addressing this challenge requires a reliable predictive model that can accommodate the complex dynamics of various machining scenarios. This study introduces a novel, data-driven approach to predicting machining stability, leveraging over 140,000 simulated datasets and employing advanced techniques such as operational modal analysis (OMA), enhanced transfer learning (TL), and receptance coupling substructure analysis (RCSA). By integrating these methodologies, the framework effectively classifies and predicts chatter across diverse operational modes, achieving robust and accurate outcomes. Our model utilizes a Random Forest (RF) classifier trained with the comprehensive dataset, which demonstrates substantial improvements in both predictive accuracy and robustness. Specifically, the RF model achieved an accuracy rate of 85%, an area under the curve (AUC) of 0.90, and an F1 score of 0.88, underscoring its capability to adapt to varying machining configurations. These results highlight the framework’s potential to enhance operational efficiency and machining quality by providing reliable chatter predictions across a broad range of machining parameters. In conclusion, this research thus offers a significant advancement in predictive maintenance for machining processes, enabling more stable and efficient manufacturing operations.

42 ENGINEERING↗

DOE OSTI2022

Accelerating Optimal Integration of Energy Efficiency Strategies with Industrialized Modular Construction: Preprint

The National Renewable Energy Laboratory's (NREL's) Industrialized Construction Innovation team first introduced the Industrialized Construction Assessment Framework to achieve affordable, net-zero energy (NZE) modular multifamily buildings in the 2020 ACEEE paper "Integrating Energy Efficiency Strategies with Industrialized Construction for our Clean Energy Future." Since then, NREL has continued to drive the ambitious plan to accelerate optimal integration of energy efficiency strategies during industrialized construction with little or no additional cost, labor, and production time. This follow-on paper introduces the Energy in Modular (EMOD) buildings method and presents NREL's research efforts over the last two years in collaboration with industry, including affordable housing partners. NREL has developed an idealized NZE modular multifamily building design that incorporates five energy efficiency strategies well suited for industrialized construction in factories: (1) envelope thermal control, (2) envelope infiltration control, (3) mechanical, electrical, and plumbing systems, (4) smart controls, and (5) solar plus storage. This paper highlights results from leveraging design for manufacturing and assembly principles, testing, and validation pilots with factory partners; demonstrating pod prototypes in test stand at NREL; and performing simulations. Overall, these research efforts address barriers to whole-building system integration, such as poor installation quality of thermal and air barriers; lack of unitized systems for space conditioning, energy recovery and ventilation, and water heating; problematic on-site installation, commissioning, and configuration of controls; and lack of cost-effective integration for grid-friendly design and emerging technologies. Conclusively, the paper delineates next steps for future work with NREL's partners toward developing a transformational pathway for our clean energy future.

affordable housing↗

NASA NTRS1987

Simulation of fluid flows during growth of organic crystals in microgravity

Several counter diffusion type crystal growth experiments were conducted in space. Improvements in crystal size and quality are attributed to reduced natural convection in the microgravity environment. One series of experiments called DMOS (Diffusive Mixing of Organic Solutions) was designed and conducted by researchers at the 3M Corporation and flown by NASA on the space shuttle. Since only limited information about the mixing process is available from the space experiments, a series of ground based experiments was conducted to further investigate the fluid dynamics within the DMOS crystal growth cell. Solutions with density differences in the range of 10 to the -7 to 10 to the -4 power g/cc were used to simulate microgravity conditions. The small density differences were obtained by mixing D2O and H2O. Methylene blue dye was used to enhance flow visualization. The extent of mixing was measured photometrically using the 662 nm absorbance peak of the dye. Results indicate that extensive mixing by natural convection can occur even under microgravity conditions. This is qualitatively consistent with results of a simple scaling analysis. Quantitave results are in close agreement with ongoing computational modeling analysis.

Roberts, Gary D.↗

DOE OSTI2025

Uniform field in microwave cavities through the use of effective magnetic walls

Wire medium (WM) resonators have emerged as a promising realization for plasma haloscopes—devices designed to detect axions, a potential component of dark matter. Key factors influencing the detection probability include cavity volume, resonance quality factor, and form factor. While the form factor has been explored for resonant frequency tuning, its optimization for axion detection remains unexplored. Here, in this work, we present an approach to significantly enhancing the form factor of WM plasma haloscopes. By shifting the metal walls of the resonator by a quarter wavelength, we effectively convert an electric wall boundary condition into a magnetic wall one, allowing for an almost uniform mode. Theoretical analysis and numerical simulations confirm that this modification improves the electric field profile and boosts the form factor, while also slightly enhancing the quality factor. We validate these findings through experimental results from two prototype resonators: one with a standard geometry and another with a quarter-wave air gap between the WM and the walls. Additionally, our method provides a simple way to control the field profile within WM cavities, which can be explored for further applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2010

Global View of Aerosol Vertical Distributions from CALIPSO Lidar Measurements and GOCART Simulations: Regional and Seasonal Variations

This study examines seasonal variations of the vertical distribution of aerosols through a statistical analysis of the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) lidar observations from June 2006 to November 2007. A data-screening scheme is developed to attain good quality data in cloud-free conditions, and the polarization measurement is used to separate dust from non-dust aerosol. The CALIPSO aerosol observations are compared with aerosol simulations from the Goddard Chemistry Aerosol Radiation Transport (GOCART) model and aerosol optical depth (AOD) measurements from the MODerate resolution Imaging Spectroradiometer (MODIS). The CALIPSO observations of geographical patterns and seasonal variations of AOD are generally consistent with GOCART simulations and MODIS retrievals especially near source regions, while the magnitude of AOD shows large discrepancies in most regions. Both the CALIPSO observation and GOCART model show that the aerosol extinction scale heights in major dust and smoke source regions are generally higher than that in industrial pollution source regions. The CALIPSO aerosol lidar ratio also generally agrees with GOCART model within 30% on regional scales. Major differences between satellite observations and GOCART model are identified, including (1) an underestimate of aerosol extinction by GOCART over the Indian sub-continent, (2) much larger aerosol extinction calculated by GOCART than observed by CALIPSO in dust source regions, (3) much weaker in magnitude and more concentrated aerosol in the lower atmosphere in CALIPSO observation than GOCART model over transported areas in midlatitudes, and (4) consistently lower aerosol scale height by CALIPSO observation than GOCART model. Possible factors contributing to these differences are discussed.

Yu, Hongbin↗

NASA NTRS1976

Fluid dynamic research at NASA-Ames Research Center related to transonic wind tunnel design and testing techniques

Fluid dynamic research with the objective of developing new and improved technology in both test facility concepts and test techniques is being reported. A summary of efforts and results thus far obtained in four areas is presented. The four area are: (1) the use of heavy gases to obtain high Reynolds numbers at transonic speeds: (2) high Reynolds number tests of the C-141A wing configuration; (3) performance and flow quality of the pilot injector driven wind tunnel; and (4) integration time required to extract accurate static and dynamic data from tests in transonic wind tunnels. Some of the principal conclusions relative to each of the four areas are: (1) Initial attempts to apply analytical corrections to test results using gases with gamma other than 1.4 to simulate conditions in air show promise but need significant improvement; (2) for the C-141A configuration, no Reynolds number less than the full scale flight value provides an accurate simulation of the full scale flow; (3) high ratios of tunnel mass flow rate to injection mass flow rate and high flow quality can be obtained in an injector driven transonic wind tunnel; and (4) integration times of 0.5 to 1.0 sec may be required for static force and pressure tests, respectively, at some transonic test conditions in order to obtain the required data accuracy.

Muhlstein, L., Jr.↗

NASA NTRSDate not supplied

Utilizing Advanced Air Mobility Rotorcraft Tools for Wildfire Applications

Over the past decade, due in large part to heavy investment in the field of Advanced Air Mobility (AAM), significant progress in rotorcraft-focused modeling tools has been made. Such progress has notably increased AAM rotorcraft modeling capabilities in the topics of conceptual design, preliminary design, and more recently flight dynamics. Yet, due to recent and persistent increases in extreme weather events, an emerging interest has been raised in utilizing such modeling capabilities for aiding in emergency relief efforts and other public good missions. This paper uses wildfire fighting as a representative public good mission and demonstrates the relevance of the NASA Revolutionary Vertical Lift Technology (RVLT) rotorcraft toolchain to such missions. An emphasis is placed on flight dynamics modeling and control because of the hazards and challenges associated with the atmospheric environment of wildfires. In this work, the NASA FlightCODE tool was used to analyze both a UH-60 and the NASA six-passenger quadcopter reference model hovering in an experimentally informed wildfire turbulent environment. Preliminary results of this study estimate actuator usage exceedances and disturbance rejection capabilities of the vehicles’ translational rate command systems. Leveraging the RVLT toolchain, refinement and expansion of this work could lead to handling qualities envelope estimation and design optimization for wildfire turbulent environments. This would provide pilots with additional information to make real-time decisions in high-risk scenarios and begins preparations for simulating these dangerous environments for pilot training and experimentation.

Rotorcraft↗

NASA NTRSDate not supplied

Utilizing Advanced Air Mobility Rotorcraft Tools for Wildfire Applications

Rotorcraft↗

NASA NTRS2020

NASA's High-Resolution GEOS Forecasting and Reanalysis Products: Support for TOLNet

Stratospheric intrusions (SIs) the introduction of ozone-rich stratospheric air into the troposphere â€“ have been the interest of decades of research for their link with surface ozone air quality exceedances, especially at the high elevations in the western USA in springtime; however, the impact of SIs in the remaining seasons and over the rest of the USA is less clear. We can expect MERRA-2 to realistically represent both atmospheric dynamics and composition. The operational GEOS weather forecasting system, GEOS-FP, has a similar ozone observing system to MERRA-2, while NASA's new global high-resolution air quality forecast system, GEOS-CF, combines the operational GEOS weather forecasting model with the state-of-the-science GEOS-Chem chemistry module (version 12), simulating a wide range of additional air pollutants and tracers which strengthens this detailed analysis of the intrusions and the sources for the high ozone concentrations. Using a multitude of observational datasets, including lidar, air craft, ozonesondes and air quality monitoring surface sites, in combination with the GEOS forecast and reanalysis products, we aim to provide the public with tools which are available in near-real time to enhance their capability to identify the impact of stratospheric air on surface ozone concentrations separate from anthropogenic sources. In particular, improved understanding of the connections between large-scale climate variability and local-scale dynamically-driven air quality events may support improved seasonal prediction of SI events.

Knowland, K. Emma↗

DOE OSTI2021

Joint ptycho-tomography with deep generative priors

Abstract Joint ptycho-tomography is a powerful computational imaging framework to recover the refractive properties of a 3D object while relaxing the requirements for probe overlap that is common in conventional phase retrieval. We use an augmented Lagrangian scheme for formulating the constrained optimization problem and employ an alternating direction method of multipliers (ADMM) for the joint solution. ADMM allows the problem to be split into smaller and computationally more efficient subproblems: ptychographic phase retrieval, tomographic reconstruction, and regularization of the solution. We extend our ADMM framework with plug-and-play (PnP) denoisers by replacing the regularization subproblem with a general denoising operator based on machine learning. While the PnP framework enables integrating such learned priors as denoising operators, tuning of the denoiser prior remains challenging. To overcome this challenge, we propose a denoiser parameter to control the effect of the denoiser and to accelerate the solution. In our simulations, we demonstrate that our proposed framework with parameter tuning and learned priors generates high-quality reconstructions under limited and noisy measurement data.

97 MATHEMATICS AND COMPUTING↗