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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Preconditioning of overcast-to-broken cloud transitions by riming in marine cold air outbreaks

Marine cold air outbreaks (CAOs) commonly form overcast cloud decks that transition into broken cloud fields downwind, dramatically altering the local radiation budget. In this study, we investigate the impact of frozen hydrometeors on these transitions. We focus on a CAO case in the NW Atlantic, the location of the multi-year flight campaign ACTIVATE (Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment). We use MERRA-2 (Modern-Era Retrospective analysis for Research and Applications, version 2) reanalysis fields to drive large eddy simulations with mixed-phase two-moment microphysics in a Lagrangian framework. We find that transitions are triggered by substantial rain (rainwater paths >25 g m−2), and only simulations that allow for aerosol depletion result in sustained breakups, as observed. Using a range of diagnostic ice nucleating particle concentrations, Ninp, we find that increasing ice progressively accelerates transitions, thus abbreviating the overcast state. Ice particles affect the cloud-topped boundary layer evolution, primarily through riming-related processes prior to substantial rain, leading to (1) a reduction in cloud liquid water, (2) early consumption of cloud condensation nuclei, and (3) early and light precipitation cooling and moistening below cloud. We refer to these three effects collectively as “preconditioning by riming”. Greater boundary layer aerosol concentrations available as cloud condensation nuclei (CCN) delay the onset of substantial rain. However, cloud breakup and low CCN concentration final stages are found to be inevitable in this case, due, primarily, to liquid water path buildup. An ice-modulated cloud transition speed suggests the possibility of a negative cloud–climate feedback. To address prevailing uncertainties in the model representation of mixed-phase processes, the magnitude of ice formation and riming impacts and, thereby, the strength of an associated negative cloud–climate feedback process, requires further observational evaluation by targeting riming hot spots with in situ imaging probes that allow for both the characterization of ice particles and abundance of supercooled droplets.

Marine cold air outbreaks↗
DOE OSTI2025

CLPNets: Coupled Lie–Poisson neural networks for multi-part Hamiltonian systems with symmetries

To accurately compute data-based prediction of Hamiltonian systems, it is essential to utilize methods that preserve the structure of the equations over time. We consider a particularly challenging case of systems with interacting parts that do not reduce to pure momentum evolution. Such systems are essential in scientific computations, such as discretization of a continuum elastic rod, which can be viewed as the group of rotations and translations $SE(3)$. The evolution involves not only the momenta but also the relative positions and orientations of the particles. The presence of Lie group-valued elements, such as relative positions and orientations, poses a problem for applying previously derived methods for data-based computing. We develop a novel method of data-based computation and complete phase space learning of such systems. We follow the original framework of SympNets (Jin et al., 2020) and LPNets (Eldred et al., 2024), building the neural network from phase space mappings that preserve the Lie–Poisson structure. We derive a novel system of mappings that are built into neural networks describing the evolution of such systems. We call such networks Coupled Lie–Poisson Neural Networks, or CLPNets. We consider increasingly complex examples for the applications of CLPNets, starting with the rotation of two rigid bodies about a common axis, progressing to the free rotation of two rigid bodies, and finally to the evolution of two connected and interacting $SE(3)$ components, describing the discretization of an elastic rod into two elements. Our method preserves all Casimir invariants to machine precision, preserves energy to high accuracy, and shows good resistance to the curse of dimensionality, requiring only a few thousand data points for all cases studied (three to eighteen dimensions). Additionally, the method is highly economical in memory requirements, requiring only about 200 parameters for the most complex case considered.

Data-based modeling↗
NASA NTRS2018

The NASA Eulerian Snow on Sea Ice Model (NESOSIM) v1.0: initial model development and analysis

The NASA Eulerian Snow On Sea Ice Model (NESOSIM) is a new, open-source snow budget model that is currentlyconfigured to produce daily estimates of the depth and density of snow on sea ice across the Arctic Ocean throughthe accumulation season. NESOSIM has been developed in a three-dimensional Eulerian framework and includes two(vertical) snow layers and several simple parameterizations (accumulation, wind packing, advection_divergence, blowingsnow lost to leads) to represent key sources and sinks of snow on sea ice. The model is forced with daily inputs of snowfall and near-surface winds (from reanalyses), sea ice concentration (from satellite passive microwave data) and sea ice drift (from satellite feature tracking) during the accumulation season (August through April). In this study, we present the NESOSIM formulation, calibration efforts, sensitivity studies and validation efforts across an Arctic Ocean domain (100 km horizontal resolution). The simulated snow depth and density are calibrated with in situ data collected on drifting ice stations during the 1980s. NESOSIM shows strong agreement with the in situ seasonal cycles of snow depth and density, and shows good (moderate) agreement with the regional snow depth (density) distributions. NESOSIM is run for a contemporary period (2000 to 2015), with the results showing strong sensitivity to the reanalysis derived snowfall forcing data, with the Modern-Era Retrospective analysis for Research and Applications (MERRA) and the Japanese Meteorological Agency 55-year reanalysis (JRA-55) forced snow depths generally higher than ERA-Interim,and the Arctic System Reanalysis (ASR) generally lower. We also generate and force NESOSIM with a consensus "median" daily snowfall dataset from these reanalyses.The results are compared against snow depth estimates derived from NASA's Operation IceBridge (OIB) snow radar data from 2009 to 2015, showing moderate_strong correlations and root mean squared errors of 10 cm depending on the OIB snow depth product analyzed, similar to the comparisons between OIB snow depths and the commonly used modified Warren snow depth climatology. Potential improvements to this initial NESOSIM formulation are discussed in the hopes of improving the accuracy and reliability of these simulated snow depths and densities.

Petty, Alek A.↗
DOE OSTI2025

Experimental observation of nonlinear relation between pressure and water flux is consistent with the solution-diffusion model

In several recent studies, it has been proposed that the fundamental understanding of penetrant transport in dense polymer membranes occurring via the solution-diffusion model, which has been the generally accepted theoretical framework for describing penetrant transport in such materials for the past several decades, is flawed. An alternate mechanistic framework based on the idea of two-phase flow in a porous medium (i.e., pore-flow) has been broadly advanced instead, with proponents of this approach claiming that the pore-flow theoretical framework provides the necessary mechanistic insight to design novel polymeric membrane materials for emerging applications. In this study, we show experimental results for hydraulic permeation of water that are entirely consistent with the solution-diffusion theory, without modification, for three dense polymeric membranes: crosslinked poly(ethylene glycol diacrylate) (XLPEGDA), Nafion 117 ionomer in the sodium counterion form (Nafion 117-Na), and cellulose acetate (CA). By measuring water flux at transmembrane pressures up to 240 bar, we observe a nonlinear relationship between the transmembrane pressure (TMP) and water flux, J w , for XLPEGDA and Nafion 117-Na, while this relationship is linear for CA. We demonstrate that the behavior of these three materials is described via the solution-diffusion model. According to the solution-diffusion model, flux is, to a good approximation, proportional to the transmembrane concentration difference induced by the pressure difference across the membrane, rather than to TMP itself. Water sorption isotherms are reported for all three materials. They further justify the nonlinear relationship between TMP and J w observed in XLPEGDA and Nafion 117-Na, emphasizing that the nonlinearity in the flux/TMP relationship stems from nonlinearities in the sorption isotherm with pressure. Additionally, the relationship between water flux and TMP can be predicted, a priori, with no adjustable parameters when a predictive model for the diffusion coefficient of water is employed in conjunction with the experimental water sorption isotherms in the solution-diffusion model. Furthermore, our results demonstrate the validity of the solution-diffusion model to describe transport of penetrants in dense polymer membranes, while highlighting the sensitivity of the solution-diffusion model to the many physical and mathematical simplifications commonly applied to the theory in literature.

materials↗
DOE OSTI2020

Height Above Nearest Drainage (HAND) and Hydraulic Property Table for CONUS - Version 0.21 (20200601)

The continental flood inundation mapping (CFIM) framework is a high-performance computing (HPC)-based computational framework for the Height Above Nearest Drainage (HAND)-based inundation mapping methodology. Using the 10m Digital Elevation Model (DEM) data produced by U.S. Geological Survey (USGS) 3DEP (the 3-D Elevation Program) and the NHDPlus hydrography dataset produced by USGS and the U.S. Environmental Protection Agency (EPA), a hydrological terrain raster called HAND is computed for HUC6 units in the conterminous U.S. (CONUS). The value of each raster cell in HAND is an approximation of the relative elevation between the cell and its nearest water stream. Derived from HAND, a hydraulic property table is established to calculate river geometry properties for each of the 2.7 million river reaches covered by NHDPlus (5.5 million kilometers in total length). This table is a lookup table for water depth given an input stream flow value. Such lookup is available between water depth 0m and 25m at 1-foot interval. The flood inundation map is then computed by using HAND and this lookup table based on the near real-time water forecast from the National Water Model (NWM) at the National Oceanic and Atmospheric Administration (NOAA). HAND and the Hydraulic Property Table version v0.21 is an upgrade to v0.2. Version 0.21 applies NHD HR etching to DEMs for all HUC6 units before running the HAND workflow. This new version also fixed the issue of void areas along HUC boundary. This dataset comprises 331 HUC6 units for CONUS (excluding the five great lakes units), each is a downloadable zip file. Version 0.1 was computed at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urban-Champaign in 2016 and is currently hosted at the Texas Advanced Computing Center (TACC). Please cite this data DOI and the following publications and data DOIs when you use HAND and the hydraulic property table: Liu, Yan Y. Height Above Nearest Drainage (HAND) and Hydraulic Property Table for CONUS - Version 0.2. (20200301). Oak Ridge Leadership Computing Facility. (2020). DOI: 10.13139/ORNLNCCS/1608331 Liu, Yan Y., David R. Maidment, David G. Tarboton, Xing Zheng, and Shaowen Wang. 'A CyberGIS integration and computation framework for high-resolution continental-scale flood inundation mapping.' JAWRA Journal of the American Water Resources Association 54, no. 4 (2018): 770-784. DOI: 10.1111/1752-1688.12660 Zheng, Xing, David G. Tarboton, David R. Maidment, Yan Y. Liu, and Paola Passalacqua. 'River channel geometry and rating curve estimation using height above the nearest drainage.' JAWRA Journal of the American Water Resources Association 54, no. 4 (2018): 785-806. DOI: 10.1111/1752-1688.12661 Liu, Y. (2018). Height Above Nearest Drainage (HAND) for CONUS, HydroShare, https://doi.org/10.4211/hs.69f7d237675c4c73938481904358c789 LICENSE FOR USE -- MAPS AND DATA DISCLAIMER This resource is shared under the Creative Commons Attribution CC BY, http://creativecommons.org/licenses/by/4.0/ MAPS AND DATA DISCLAIMER The Oak Ridge National Laboratory (ORNL) shall not be held liable for improper or incorrect use of the data described or information contained on this map or associated series of maps. The data and related map graphics are not legal, land survey or engineering documents and are not intended to be used as such. ORNL gives no warranty, express or implied, as to the accuracy, reliability, utility or completeness of this information. The user of these maps and data assumes all responsibility and risk for the use of the maps and data. ORNL disclaims all warranties, representations or endorsements either express or implied, with regard to the information contained in this map product, including, but not limited to, all implied warranties of merchantability, fitness for a particular purpose or non-infringement. This preliminary map product is for research and review purposes only. It is not intended to be used for emergency management operational or life safety decisions at the local or regional governmental level or by the general public. Users requiring information regarding hazardous conditions or meteorological conditions for specific geographic areas should consult directly with their city or county emergency management office.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2022

Low-Speed Performance Enhancement using Localized Active Flow Control: Program Overview and Summary (1/4)

The Boeing team executed a NASA task order, titled “Low Speed Performance Enhancement using Localized Active Flow Control”, under the BAART framework NNL16AA04B, contract number 80LARC20F0082. The project was executed from Sept. 2020 through April 2022 with the objective to explore localized active flow control (AFC) concepts on a representative commercial aircraft. A detailed literature review solidified the choice of AFC concepts to be explored, including AFC over a deflected aileron, in the leading edge region of the wing, and in the nacelle/pylon/wing region. All three concepts were investigated with numerical tools. The results were used in an integration study to assess the net benefits over the lifetime of a commercial aircraft. The aerodynamic studies concluded that AFC applied over a deflected aileron yields significant net L/D improvements (incl. the penalty of AFC system requirements) of up to potentially 5% L/D. Depending on the configuration, AFC applied in the leading edge region showed improvements in L/D of up to ~1.5%, as well as opportunities for maximum lift and increased lift at fixed angle of attack. AFC applied to the nacelle/pylon/wing region delivered 1.5% increase in L/D during take-off and ~4% increase in CLmax during landing. After considering assumed onboard sources, aspects of system integration and weight penalties, these aerodynamic improvements translate to: ~ 0.5% block fuel reduction potential for AFC over the aileron ~ 0.1% block fuel reduction potential for AFC in the LE slat region ~ 0.2% block fuel reduction potential for AFC in the nacelle/pylon/wing region considering take-off scenarios (potentially larger benefit may be realized considering the landing scenarios which haven’t been fully analyzed yet) The final report is comprised of four separate documents. The current document provides an overview and technical background. The second document details the numerical studies and the third document summarizes the integration and aircraft performance assessment. The fourth document focuses on the Common Research Model, specifically how AFC performs over a deflected aileron and how the NASA 10% scale wind tunnel model may be modified to implement an AFC equipped aileron. Each report offers significantly more detailed summaries and suggestions for future work.

Active flow control↗
DOE OSTI2022

Beyond green with synthetic chlorophylls – Connecting structural features with spectral properties

The distinct features of chlorophylls in photosynthesis have led to the formation of numerous derivatives for applications encompassing solar energy conversion, molecular photonics, photodynamic therapy, and molecular imaging. Synthetic chlorins created de novo and bearing a geminal dimethyl group in the reduced ring have proved invaluable for fundamental studies. Four decades of research have led to accumulation of tabulated spectra for > 400 such synthetic chlorins with distinct structural frameworks (17-oxochlorins, 13 1 -oxophorbines, chlorinimides) and substituents (alkyl, aryl, ethynyl, phenylethynyl, acetyl, formyl) located at specific (meso, β) positions. In this review, spectral traces (324 absorption, 247 fluorescence) are assembled along with photophysical data including the molar absorption coefficient (ε), fluorescence quantum yield (Φ f ) and singlet excited-state lifetime (τ s ). The review uses the accumulated spectral data derived from chlorins all containing a uniform molecular scaffold to (1) highlight the effects of molecular structure on spectral features, and (2) identify trends including how ε, Φ f and τ s vary with wavelength and other features. Use of a common geminal-dimethyl-substituted chlorin scaffold – beginning with no substituents, to one substituent at designated sites, and to 2 or more substituents – provides a systematic Aufbau approach for understanding the absorption spectra of chlorins on a path to and beyond the native chlorophylls. Finally, the review provides insights concerning the rational design of potent analogues of Nature’s preeminent red-region absorbers for potential utilization in diverse applications and is aimed at multiple audiences: those interested in spectral properties, tetrapyrrole photophysics, and the molecular design of new chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mind the Gap: Building Simulation in the Architectural Design Studio

Building modelling and simulation approaches are increasingly being utilized in architectural design studios to guide and inform the design process and offer evidence-based feedback on proposed building performance. The development of intuitive and simplified simulation interfaces has greatly contributed to achieving this integration. One aspect that is often overlooked is the workflow that governs and regulates integrated design, which can have significant impacts on final design outcomes. Currently there are numerous software packages available for building performance simulations. This makes it challenging to select an appropriate tool that provides accurate results yet allows a designer to make informed architectural decisions with a designer-friendly interface. Furthermore, workflows to incorporate simulations into the design process proved to highly impact student’s project design integration. Yet, it is not clear what type of workflows are successful to achieve this goal, under what conditions, and/or for which building and site typologies. This paper addresses these issues by first reviewing three different workflows for integrating building performance simulation processes and highlighting their strengths and weaknesses. Second, a comparative case study approach was employed to test three of the most common workflows in three different integrated design architectural studios at the senior and vertical studio levels as well as in two courses that run parallel and complementary to the design studios. The workflows, processes, and the resultant student projects were further analyzed based on criteria for better integrated design and architectural excellence as outlined in the American Institute of Architects Committee on the Environment (AIA COTE) Top 10 Student’s Competition. Third, to situate the pedagogical case studies’ results within a larger context, a survey of the AIA COTE Top 10 student competition award recipients over the last five years was conducted. The results are summarized in a pedagogical framework that outlines best strategies of the type of workflows, software, design process used, methods to achieve desired interaction between design process and analytical feedback, and metrics for educators to evaluate the success of this integration and their learning outcomes in the design studio. The goal is to help bridge the gap between the building design and simulation within the design studio’s creative process for more integrated design outcomes.

Elzeyadi, Ihab↗
DOE OSTI2023

BEYONDPLANCK VI. Noise characterization and modeling

We present a Bayesian method for estimating instrumental noise parameters and propagating noise uncertainties within the global BeyondPlanck Gibbs sampling framework, and apply this to Planck Low Frequency Instrument (LFI) time-ordered data. Following previous literature, we initially adopt a 1/ f model for the noise power spectral density (PSD), but find the need for an additional lognormal component in the noise model for the 30 and 44 GHz bands. We implement an optimal Wiener-filter (or constrained realization) gap-filling procedure to account for masked data. We then use this procedure to both estimate the gapless correlated noise in the time-domain, n corr , and to sample the noise PSD parameters, ξ n = {σ 0 , f knee , α, A p }. In contrast to previous Planck analyses, we assume piecewise stationary noise only within each pointing period (PID), not throughout the full mission, but we adopt the LFI Data Processing Center (DPC) results as priors on α and f knee . On average, we find best-fit correlated noise parameters that are mostly consistent with previous results, with a few notable exceptions. However, a detailed inspection of the time-dependent results reveals many important findings. First and foremost, we find strong evidence for statistically significant temporal variations in all noise PSD parameters, many of which are directly correlated with satellite housekeeping data. Second, while the simple 1/ f model appears to be an excellent fit for the LFI 70 GHz channel, there is evidence for additional correlated noise not described by a 1/ f model in the 30 and 44 GHz channels, including within the primary science frequency range of 0.1–1 Hz. In general, most 30 and 44 GHz channels exhibit deviations from 1/ f at the 2–3σ level in each one hour pointing period, motivating the addition of the lognormal noise component for these bands. For some periods of time, we also find evidence of strong common mode noise fluctuations across the entire focal plane. Overall, we conclude that a simple 1/ f profile is not adequate to fully characterize the Planck LFI noise, even when fitted hour-by-hour, and a more general model is required. These findings have important implications for large-scale CMB polarization reconstruction with the Planck LFI data, and the current work is a first attempt at understanding and mitigating these issues.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

An International Strategy for Human Exploration of the Moon: The International Space Exploration Coordination Group (ISECG) Reference Architecture for Human Lunar Exploration

The International Space Exploration Coordination Group (ISECG) was established in response to The Global Exploration Strategy: The Framework for Coordination developed by fourteen space agencies and released in May 2007. Several ISECG participating space agencies have been studying concepts for human exploration of the moon that allow individual and collective goals and objectives to be met. This 18 month study activity culminated with the development of the ISECG Reference Architecture for Human Lunar Exploration. The reference architecture is a series of elements delivered over time in a flexible and evolvable campaign. This paper will describe the reference architecture and how it will inform near-term and long-term programmatic planning within interested agencies. The reference architecture is intended to serve as a global point of departure conceptual architecture that enables individual agency investments in technology development and demonstration, International Space Station research and technology demonstration, terrestrial analog studies, and robotic precursor missions to contribute towards the eventual implementation of a human lunar exploration scenario which reflects the concepts and priorities established to date. It also serves to create opportunities for partnerships that will support evolution of this concept and its eventual realization. The ISECG Reference Architecture for Human Lunar Exploration (commonly referred to as the lunar gPoD) reflects the agency commitments to finding an effective balance between conducting important scientific investigations of and from the moon, as well as demonstrating and mastering the technologies and capabilities to send humans farther into the Solar System. The lunar gPoD begins with a robust robotic precursor phase that demonstrates technologies and capabilities considered important for the success of the campaign. Robotic missions will inform the human missions and buy down risks. Human exploration will start with a thorough scientific investigation of the polar region while allowing the ability to demonstrate and validate the systems needed to take humans on more ambitious lunar exploration excursions. The ISECG Reference Architecture for Human Lunar Exploration serves as a model for future cooperation and is documented in a summary report and a comprehensive document that also describes the collaborative international process that led to its development. ISECG plans to continue with architecture studies such as this to examine an open transportation architecture and other destinations, with expanded participation from ISECG agencies, as it works to inform international partnerships and advance the Global Exploration Strategy.

Laurini, Kathleen C.↗
DOE OSTI2021

Relative Cost-Effectiveness of Electricity and Transportation Policies as a Means to Reduce CO2 Emissions in the United States: A Multi-Model Assessment

Two common energy policy instruments in the United States are tax incentives and technology standards. Although these instruments have been shown to be less cost-effective as a means to reduce CO2 emissions than direct emissions pricing mechanisms, it can be challenging to compare the CO2 emissions reduction costs of such policies across sectors, given the wide range in estimates for any given policy and inconsistencies in how such estimates are constructed across studies. This study addresses this analytical gap by simultaneously comparing the cost-effectiveness of policies across the electricity and transportation sectors using three publicly available US energy system models (EM-NEMS, ReEDS, and GCAM-USA). Four policies are explicitly compared: wind and solar tax credits, a renewable portfolio standard (RPS), a renewable fuel standard (RFS), and an electric vehicle (EV) tax credit. An economy-wide carbon tax is used as a benchmark for cost-effectiveness. Results from this study confirm prior insights about the cost-effectiveness of economy-wide carbon pricing relative to sectoral instruments but also reveal several novel insights about particular sectoral policies. Specifically, this study finds that (1) current electricity tax incentives provide uneven support for wind and solar technologies, (2) despite known inefficiencies, renewable energy policies in the electricity sector are less expensive than earlier estimates due to technology advancement and changes in market conditions, (3) within transportation, an expanded RFS with increasing advanced biofuel targets is more cost-effective than an EV tax credit extension under plausible assumptions, (4) EV incentives lead to a rebound in conventional vehicle fuel economy that further erodes cost-effectiveness, and (5) the change in policy costs over time is not known a priori, but the relative cost ordering among these policies does not depend on the timeframe of analysis. These results are largely robust to the underlying modeling framework, increasing the confidence with which they can be applied to climate policy evaluation.

economics↗
DOE OSTI2023

Hydrodynamics and Survivability during Post-main-sequence Planetary Engulfment

The engulfment of substellar bodies (SBs), such as brown dwarfs and planets, by giant stars is a possible explanation for rapidly rotating giants, lithium-rich giants, and the presence of SBs in close orbits around subdwarfs and white dwarfs. We perform three-dimensional hydrodynamical simulations of the flow in the vicinity of an engulfed SB. We model the SB as a rigid body with a reflective surface because it cannot accrete. This reflective boundary changes the flow morphology to resemble that of engulfed compact objects with outflows. We measure the drag coefficients for the ram-pressure and gravitational drag forces acting on the SB, and use them to integrate its trajectory inside the star. We find that engulfment can increase the luminosity of a 1 M ⊙ star by up to a few orders of magnitude. The time for the star to return to its original luminosity is up to a few thousand years when the star has evolved to ≈10 R ⊙ and up to a few decades at the tip of the red giant branch (RGB). No SBs can eject the envelope of a 1 M ⊙ star before it evolves to ≈10 R ⊙ if the orbit of the SB is the only energy source contributing to the ejection. In contrast, SBs as small as ≈10 MJup can eject the envelope at the tip of the RGB. The numerical framework we introduce here can be used to study planetary engulfment in a simplified setting that captures the physics of the flow at the scale of the SB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Leveraging Large Language Models for Real-World Data Evidence: A Framework for Automated Treatment Extraction and Data Harmonization

Background: The ability to comprehensively collect treatment information from cancer patient medical records would enable studies to evaluate real-world benefits and risks tied to specific treatments. Currently, it is difficult to system- atically collect high-quality treatment information because it is often stored in unstructured text. Manually extracting and standardizing drug and regimen data is time-intensive. Recent advances in large language models (LLMs) offer a potential solution for automated extraction of structured treatment information from clinical text. Objective: This study systematically evaluates the utility of four LLMs from the Llama family for automated extraction of oncology treatment information from clinical text. This information can guide researchers using cancer registry data to provide insights into cancer care and outcomes beyond clinical trials. Methods: Four instruction-tuned Llama models with varying parameter counts (1B, 3B, 8B, and 70B) were evaluated for their ability to extract treatment information from clinical documents. A unified oncology knowledge base integrating seven major public data sources was developed to standardize and normalize extracted entities—a critical step for harmonizing data from diverse sources. Extracted treatment data were compared against expert-annotated ground truth. Model performance was assessed using accuracy metrics (Precision, Recall, F1-Score) and opera- tional feasibility metrics, including processing speed and structural compliance of the output. Results: A strong positive correlation was observed between model size and extraction accuracy. F1-score improved from 0.609 for the 1B model to 0.710 (3B), 0.807 (8B), and 0.828 (70B). While larger models demonstrated superior accuracy and compliance, they incurred higher computational costs. The modest performance difference between 8B and 70B suggests diminishing returns with increasing model size. Conclusions: LLMs represent a viable technology for automating oncology treatment extraction. The 8B-parameter model emerged as a highly effective option, balancing high accuracy and computational efficiency. Selecting an appropriate LLM for deployment in cancer registries involves a trade-off between desired accuracy and available operational resources. Harmonizing extracted entities with the oncology knowledge base facilitates standardized integration into common data models, enhancing data quality for real-world evidence analyses.

artificial intelligence↗
DOE OSTI2024

Understanding and Tailoring Diffusion and Co-Adsorption Inside the Confined Pores of Metal-Organic Frameworks (Final Scientific/Technical Report for Award DE-SC0019902)

The aim of this program was to gain a fundamental understanding of the behavior of various guest molecules in nano-confined environments, such as metal organic frameworks (MOFs), using a combination of novel synthesis, ab initio modeling, and in situ characterization. Through this project, we developed a concise understanding of the mechanisms that control adsorption/desorption of gaseous molecules and their mixtures, leading to design/synthesis guidelines for MOFs with desired functionality. We further developed methods to disentangle kinetic from thermodynamic effects during adsorption, as well as to characterize the interactions at play. In the first funding cycle, the focus was on the unambiguously characterization of co-adsorption and diffusion of gasses/vapors and their mixtures. In the second funding cycle, the focus was on characterizing the effects of the nano-confinement on the kinetics and thermodynamics of adsorption processes inside MOFs, again with an emphasis on mixtures of gasses and vapors. The nano-confinement can tip the thermodynamic vs. kinetic balance, and current understanding and theory based on single-component analysis can lead to incorrect predictions for mixtures. This is of particular interest in real-world applications, where gasses/vapors are typically mixed, contain impurities, or are often exposed to humid conditions. Our main findings were: (i) within confined environments the adsorption behavior of mixed gasses/vapors can be drastically different from the “sum” of the corresponding single phases; (ii) co-adsorption is often competitive and detrimental to performance, but it can also be cooperative and beneficial; (iii) in some co-adsorbed gasses/vapors, molecules that are strongly bound in the single-component phase can be replaced by molecules that are nominally weaker bound (molecular exchange) due to guest-guest interactions that lower the kinetic barriers and favor the final adsorption state; (iv) kinetic and thermodynamic effects can be precisely controlled through pore-size engineering and synthesis; and, (v) kinetic effects can be identified and disentangled from thermodynamic effects during adsorption through a series of sequential and simultaneous gas loading measurements. The short-term goal of this program was the controlling and understanding of common MOF systems in real-world situations where gasses/vapors are mixed, which will have an important impact on industrial processes and applications from gas storage and sequestration to catalysis and sensors. The long-term goals include the development of theoretical and experimental methods for gaining a fundamental understanding of adsorption/reaction processes within MOFs, as well as new guidelines for synthesizing MOFs with tailored physical and chemical properties.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Toward Synthesis, Analysis, and Certification of Security Protocols

Implemented security protocols are basically pieces of software which are used to (a) authenticate the other communication partners, (b) establish a secure communication channel between them (using insecure communication media), and (c) transfer data between the communication partners in such a way that these data only available to the desired receiver, but not to anyone else. Such an implementation usually consists of the following components: the protocol-engine, which controls in which sequence the messages of the protocol are sent over the network, and which controls the assembly/disassembly and processing (e.g., decryption) of the data. the cryptographic routines to actually encrypt or decrypt the data (using given keys), and t,he interface to the operating system and to the application. For a correct working of such a security protocol, all of these components must work flawlessly. Many formal-methods based techniques for the analysis of a security protocols have been developed. They range from using specific logics (e.g.: BAN-logic [4], or higher order logics [12] to model checking [2] approaches. In each approach, the analysis tries to prove that no (or at least not a modeled intruder) can get access to secret data. Otherwise, a scenario illustrating the &tack may be produced. Despite the seeming simplicity of security protocols ("only" a few messages are sent between the protocol partners in order to ensure a secure communication), many flaws have been detected. Unfortunately, even a perfect protocol engine does not guarantee flawless working of a security protocol, as incidents show. Many break-ins and security vulnerabilities are caused by exploiting errors in the implementation of the protocol engine or the underlying operating system. Attacks using buffer-overflows are a very common class of such attacks. Errors in the implementation of exception or error handling can open up additional vulnerabilities. For example, on a website with a log-in screen: multiple tries with invalid passwords caused the expected error message (too many retries). but let the user nevertheless pass. Finally, security can be compromised by silly implementation bugs or design decisions. In a commercial VPN software, all calls to the encryption routines were incidentally replaced by stubs, probably during factory testing. The product worked nicely. and the error (an open VPN) would have gone undetected, if a team member had not inspected the low-level traffic out of curiosity. Also, the use secret proprietary encryption routines can backfire, because such algorithms often exhibit weaknesses which can be exploited easily (see e.g., DVD encoding). Summarizing, there is large number of possibilities to make errors which can compromise the security of a protocol. In today s world with short time-to-market and the use of security protocols in open and hostile networks for safety-critical applications (e.g., power or air-traffic control), such slips could lead to catastrophic situations. Thus, formal methods and automatic reasoning techniques should not be used just for the formal proof of absence of an attack, but they ought to be used to provide an end-to-end tool-supported framework for security software. With such an approach all required artifacts (code, documentation, test cases) , formal analyses, and reliable certification will be generated automatically, given a single, high level specification. By a combination of program synthesis, formal protocol analysis, certification; and proof-carrying code, this goal is within practical reach, since all the important technologies for such an approach actually exist and only need to be assembled in the right way.

Schumann, Johann↗
DOE OSTI2022

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗
DOE OSTI2024

A network approach for multiscale catchment classification using traits

Abstract. The classification of river catchments into groups with similar biophysical characteristics is useful to understand and predict their hydrological behavior. The increasing availability of remote sensing and other large-scale geospatial datasets has enabled the use of advanced data-driven approaches to classify catchments using traits such as topography, geology, climate, land cover, land use, and human influence. Unsupervised clustering algorithms based on the Euclidean distance are commonly used for trait-based classification but are not suitable for highly dimensional data. In this study we present a new network-based method for multi-scale catchment classification, which can be applied to large datasets and used to determine the traits associated with different catchment groups. In this framework, two networks are analyzed in parallel: the first being where the nodes are traits and the second being where the nodes are catchments. In both cases, edges represent pairwise similarity, and a network cluster detection algorithm is used for the classification. The trait network is used to investigate redundancy in the trait data and to condense this information into a small number of interpretable categories. The catchments network is used to classify the catchments into clusters and to identify representative catchments for the different groups using the degree centrality metric. We apply this method to classify 9067 river catchments across the contiguous United States at both regional and continental scales using 274 non-categorical traits. At the continental scale, we identify 25 interpretable trait categories and 34 catchment clusters of sizes greater than 50. We find that catchments with similar trait categories are typically located in the same region, with different spatial patterns emerging among clusters dominated by natural and anthropogenic traits. We also find that the catchment clusters exhibit distinct hydrological behavior based on an analysis of streamflow indices. This network approach provides several advantages over traditional means of classification, including better separation of clusters, the use of alternate similarity metrics that are more suitable for highly dimensional data, and reducing redundancy in the trait information. The paired catchment–trait networks enable analysis of hydrological behavior using the dominant trait categories for each catchment cluster. The approach can be used at multiple spatial scales since the network topologies adjust automatically to reflect the trait patterns at the scale of investigation. Finally, the representative catchments identified as hub nodes in the network can be used to guide transferable observational and modeling strategies. The method is broadly applicable beyond hydrology for classification of other complex systems that utilize different types of trait datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

High Performance Equilibrium Solvers for Integrated Magnetic Fusion Simulations

With the funding provided by this award, we developed numerical codes for the study of magnetically confined plasmas for fusion applications. Accordingly, our work can be divided into two separate categories: 1) the design and analysis of novel numerical methods providing high accuracy and high efficiency; 2) the study of the equilibrium and stability of magnetically confined plasmas with some of these numerical codes, as well as the study of the nature of the turbulent behavior which may arise in the presence of instabilities. We first developed new numerical schemes based on integral equation methods for the computation of steady-state magnetic configurations in fusion experiments, providing high accuracy for the magnetic field and its derivatives, which are required for stability and turbulence calculations. We employed different integral formulations depending on the application of interest: axisymmetric or non-axisymmetric equilibria, force-free or magnetohydrodynamic equilibria, fixed-boundary equilibria or free-boundary equilibria. While efficient, these methods do not yet apply to plasma boundaries which are not smooth, a situation which is fairly common in magnetic confinement experiments. To address this temporary weakness, we also constructed a new steady-state solver based on the Hybridizable Discontinuous Galerkin (HDG) method, which provides full geometric flexibility. In addition to these numerical tools focused on steady-states, we also contributed to the improvement of the speed and accuracy of codes simulating the plasma dynamics of fusion plasmas, by developing a novel velocity space representation for the efficient solution of kinetic equations, which most accurately describe the time evolution of hot plasmas in fusion experiments. Using the tools discussed above, we studied several questions pertaining to the equilibrium and stability of magnetically confined plasmas. In particular, we derived a new simple model for axisymmetric devices called tokamaks, to predict how elongated a fusion plasma can be before it becomes unstable and collapses. We also looked at the effect of the shape of the outer plasma surface on key properties of the steady-state magnetic configurations, and how these properties impact turbulence in fusion plasmas, and the corresponding transport of momentum. Likewise, we studied the role of large localized flows on the steady-state magnetic configurations, and how they may influence plasma stability and turbulence. Non-axisymmetric steady-state magnetic configurations are inherently more complex than axisymmetric steady-state configurations, and the subject of ongoing controversies regarding the regularity of the equations determining such steady-states, and their solutions. Implementing an existing NYU code in a new geometry, we studied the nature of the singularity of the solutions observed in the code, and methods to eliminate them. Our main conclusion is that by appropriately tailoring the plasma boundary, it is possible to eliminate the singularities otherwise appearing in our simulations, and to obtain steady-states which appear to be smooth. To gain further insights on incompletely understood turbulence phenomena, we proposed a new reduced model capturing most of these phenomena, which is simple enough to not require expensive numerical simulations on massive supercomputers to investigate them. We demonstrated the strong similarity between our simulations and published results obtained from computationally expensive simulations, and plan to rely on our reduced model to identify the key mechanisms determining the evolution and strength turbulent driven transport in fusion plasmas. Finally, we proposed a new framework for tokamak reactor design studies, enabling us to consider the relative merits of steady-state versus pulsed fusion reactors. We found that pulsed fusion reactors may benefit most from recent advances in magnet technology, and the availability of very high field magnets. As such, they may become more desirable than steady-state tokamak reactors for cost efficient electricity generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗