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DOE OSTI2017

Appendix for the Final Technical Report - DE FE0009284

Carbon capture utilization storage (CCUS) is a potential technology to store anthropogenic emissions for CO 2 . Utilization often refers to CO 2 -enhanced oil recovery (CO 2 -EOR). An important factor in the success of CO 2 storage in saline formations or CO 2 -EOR reservoirs is ensuring that the storage occurs safely and is long-term. Assessment of well integrity has become more important for CCS and CO 2 -EOR as it has become apparent that wells represent the most likely migration pathway for CO 2 to leave a CCS storage unit or a CO 2 -EOR reservoir. Although wells represent a migration pathway they are also the best vehicle for employing technology monitoring CO 2 injection and storage. This contradiction of being a potential migration path and key monitoring technology leads to a need to understand how monitoring wells may be similar or different in comparison to other types of wells with respect to migration risk. The maturation and completion US Department of Energy sponsored research projects presents an opportunity to assess the integrity of monitoring wells that have been exposed to injected CO 2 . This paper discusses an integrity assessment of two monitoring wells in an operating CO 2 -EOR flood in Mississippi, USA. The CFU31F-2 and CFU31F-3 monitoring wells were constructed to test monitoring technologies in and above a commercial CO 2 -EOR project. The materials selected and the design of the well were optimized for monitoring. Carbonation in CFU31-F2 was seen as high as 7900 ft, above what was considered top of cement based on the logs. Time-lapse comparison of cement bond amplitude data and acoustic impedance maps show a deterioration of signal that implies a deterioration of cement bond or cement along much of the cemented annulus in the long-string section. Analysis of sidewall cores using XRD and LA-ICP-MS validated the log interpretation by confirming the degradation of cement (carbonation) along the casing-cement interface. The ultrasonic image maps also clearly identify the control lines and monitoring technology attached to the outside of the of the long-string casing on each well studied. The control lines appear as microdebonded or fluid filled vertical features implying that they could act as leakage pathways. The sidewall core through the control line at 10380 ft confirms that CO 2 is migrating along the control line with heavily carbonated cement at the control line interface. LA-ICP-MS and XRD on formation interface of the sidewall cores collected in both wells indicates that CO 2 is also moving of the cement-formation interface. LA-ICP-MS and XRD indicate that the amount carbonation in the center of the cores was less than the carbonation at the interfaces. Indicating that CO 2 is reaching the center of the cores by diffusing in from the interfaces and not migrating up from the reservoir though the porous matrix of the cement. This agrees with Duguid et al. [5] and Carey et al. [1] who have found that the interfaces in the well are more conductive than the porous network of the cement. Both the materials used to construct the well and the decision to attach monitoring technology to the outside of the well may have contributed to the migration of CO 2 along the interfaces. Careful consideration should be given to material selection to ensure that it does not degrade when in contact with the fluids in the reservoir and overlying strata. The addition of the control line on the outside of the casing complicated the cement placement and likely caused no cement to bond to the casing adjacent to the control line leading out of the reservoir. Further study of other wells with external lines should be conducted to see of the results of the construction of CFU31-F2 and -F3 is normal or an exception.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Adatom-Driven Oxygen Intermixing during the Deposition of Oxide Thin Films by Molecular Beam Epitaxy

Thin film deposition from the vapor phase is a complex process involving adatom adsorption, movement, and incorporation into the growing film. While simulations have been able to capture key aspects of these processes to reproduce film morphology, these models typically ignore any subsurface diffusion that occurs. The results of these diffusion and intermixing processes are often observed experimentally, but cannot be explained by invoking bulk lattice diffusion at the deposition temperature. In this work, we present quantitative experimental data that reveals anion and cation intermixing over long length scales during the deposition of epitaxial Fe 2 O 3 and Cr 2 O 3 films and heterostructures by oxygen-plasma-assisted molecular beam epitaxy. We track this diffusion by incorporating well-defined tracer layers containing 18 O and/or 57 Fe, and measure their redistribution on the nanometer scale with atom probe tomography. Molecular dynamics simulations suggest potential intermixing events, which are then examined via nudged elastic band calculations. These reveal that adatoms on the film surface act to “pull up” subsurface O and Fe. Subsequent ring-like rotation mechanisms involving both adatom and subsurface anions then facilitate their mixing. A simple model incorporating these events qualitatively agrees with the experimental intermixing results. In addition to film deposition, these intermixing mechanisms may to be operant during other surface-mediated processes such as heterogeneous catalysis and corrosion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

High-speed impact of micron-sized diesel drop trains—Splashing dynamics, secondary droplet formation, and effects of pre-existing film thickness

This work investigates surface impingement of monodispersed diesel drop trains using computational simulations. The three-dimensional simulations include high-speed impact of micrometer-sized fuel drops onto initially dry and wetted stainless steel substrates. The drop size and impact velocity are representative of fuel injection conditions in internal combustion engines (ICEs). The drop trains serve as a simplified representation of fuel spray. To accurately capture the film that naturally develops on initially dry substrates, a dynamic diesel-stainless steel contact angle model was developed using experiments of single drop impact under ICE representative temperature. Simulations are presented for a highly splashing case and the effects of a pre-existing film on splashing dynamics were investigated, including the temporal evolution of splashed mass and film thickness. It was concluded that for thin films, the effect of pre-existing film thickness is less significant than in single drop impingement. Secondary droplet characterization was performed on simulation results, leading to instantaneous and time-averaged distributions of secondary droplet size, velocity magnitude, and trajectory angle. It was found that for each drop impingement, approximately 58% of the splashed mass is from the impinging drop itself, while the remainder of the splashed mass is composed of film liquid. From a high resolution case, details of secondary droplet formation are observed and three distinct phases of secondary droplet formation are identified. The detailed analysis of drop train impingement under engine-relevant conditions serves as a first step toward a robust understanding of fuel impingement and the development of cleaner and more efficient ICEs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Dynamic Behavior of Natural Seep Vents: Analysis of Field and Laboratory Observations and Modeling (Final Scientific/Technical Report)

In this project, we have analyzed data collected by the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) in a high pressure water tunnel (HPWT) and data from two research cruises to natural seeps in the Gulf of Mexico to adapt and validate a numerical model to predict the dynamics of natural seeps in the deep oceans. The HPWT data include video observations of the shrinkage rate of individual methane and natural gas bubbles under simulated deep-water conditions. Field data were collected during two cruises by the Gulf Integrated Spill Research (GISR) Consortium led by Texas A&M University and funded by the Gulf of Mexico Research Initiative (GoMRI). These data included in situ observations from a remotely operated vehicle (ROV) of gas bubbles at two natural seep sites in the Gulf and acoustic observations of the natural seep bubble flares in the ocean water column. The acoustic data were from multibeam echosounders, one mounted in a forward-looking orientation on the ROV and another mounted down-looking in the haul of the ship. All of these laboratory and field data were focused on the dynamics of natural gas bubbles at temperatures and pressures favorable for clathrate hydrate formation between the gas and water. Our analyses of this data focused on understanding the mechanisms responsible for gas bubble dissolution within the hydrate stability zone (HSZ) of the oceans. Ice-like hydrate shells may form on the bubble-water interface under these conditions, and it was unknown how this might affect the mass transfer of gas into the ocean. We were able to extract bubble shrinkage rates from the HPWT datasets. Using this data we determined that mass transfer coefficients with and without a hydrate shell match empirical values for bubbles in contaminated systems (so-called dirty bubbles contaminated by naturally occurring surfactants). We also showed that free gas, and not gas hydrate, is the dominant dissolving phase when the hydrate sub-cooling is below 11 degree Celsius (temperature difference between hydrate the hydrate formation temperature and ambient temperator) or the pressure is reducing as bubbles rise through the ocean water column. Using this mass transfer model, our numerical model of bubble dissolution matched the over 200 HPWT experiments with an average error of 10% for predicting the bubble size at the end of an experiment. From field data in the literature, we also observed that gas bubbles dissolve faster when they are initially released, following mass transfer coefficients for so-called clean-bubbles (those not yet contaminated by surfactants). Shortly after release within the HSZ, a hydrate shell forms on the bubble-water interface, and the mass transfer reduces to rates matching those of dirty bubbles. We correlated this transition time from clean to dirty bubble behavior with the initial bubble surface area and the hydrate sub-cooling. With this model for hydrate formation time and using the mass transfer coefficients deduced from the HPWT data, we validated our numerical model for predicting the rise heights of natural seep flares in the oceans. Flare heights are commonly observed in haul-mounted acoustic multibeam data. The numerical model predicts bubbles to rise high in the ocean water column owing to the slower mass transfer rates for dirty bubbles that accompany the majority of their rise time. We found that the numerical model predictions matched the observed flare heights within 5% to 10% accuracy when we compared the rise heights of the largest bubbles released from the seafloor with the bubbles acoustically visible in the multibeam data. Bubbles become acoustically transparent as they shrink to sizes of order 1 mm in diameter for the multibeam frequencies used in the field. The forward-looking multibeam on the ROV also provided data on the lateral spreading of bubbles in natural seep flares. Our analysis of this data showed that spreading follows a diffusion process, with the effective diffusivity correlating with the wobbling length scale of these ellipsoidal bubbles. When we apply this diffusivity in a random displacement model of bubble spreading, our numerical simulations match closely the lateral spread observed by the M3 in the ocean water column. Finally, we compared the seep model predictions for the acoustic properties of these natural seep plumes with that observed by the acoustic instruments in the field. The M3 and EM 302 observations were converted to relative values of target strength using a calibration we obtained in the laboratory for the M3 and using an algorithm from the manufacturer for the EM 302. Comparing the numerical seep model to these data, we obtain good agreement over the whole height of rise of these bubble flares. This further validates the numerical model. Overall, our validated seep model captures the key dynamics of gas bubbles released from natural seeps in the oceans and helps to predict the fate of methane in the water column.

03 NATURAL GAS↗

NASA NTRS2023

State-of-the-Art: Small Spacecraft Technology

When the first edition of NASA’s Small Spacecraft Technology State-of-the-art report was published in 2013, 247 CubeSats and 105 other non-CubeSat small spacecraft under 50 kilograms (kg) had been launched worldwide, representing less than 2% of launched mass into orbit over multiple years. In 2013 alone, around 60% of the total spacecraft launched had a mass under 600 kg, and of those under 600 kg, 83% were under 200 kg and 37% were nanosatellites (1). Of the total 1,849 spacecraft launched in 2021, 94% were small spacecraft with an overall mass under 600 kg, and of those under 600 kg, 40% were under 200 kg, and 11% were nanosatellites (1). Since 2013, the fight heritage for small spacecraft has increased by over 30% and has become the primary source to space access for commercial, government, private, and academic institutions. The total number of spacecraft launched in the past 10 years is 5,681 and 45% of those had a mass. As with all previous editions of this report, the 2022 edition captures and distills a wealth of new information available on small spacecraft systems from NASA and other publicly available sources. This report is limited to publicly available information and cannot reflect major advances in development that are not publicly disclosed. We encourage any opportunity to publish mission outcomes and technology development milestones (e.g., via conference papers, press releases, company website) so they can be reflected in this report. Overall, this report is a survey of small spacecraft technologies sourced from open literature; it does not endeavor to be an original source, and only considers literature in the public domain to identify and classify devices. Commonly used sources for data include manufacturer datasheets, press releases, conference papers, journal papers, public filings with government agencies, news articles, presentations, the compendium of databases accessed via NASA’s Small Spacecraft Systems Virtual Institute (S3VI) Information Search, and engagement with companies. Data not appropriate for public dissemination, such as proprietary, export controlled, or otherwise restricted data, are not considered. As a result, this report includes many dedicated hours of desk research performed by subject matter experts reviewing resources noted above. Content in this 2022 edition is based on data available by October 2022. This report should not be considered as a comprehensive overview of all the technologies but a great reference for the current state-of-the-art SmallSat technologies. The organizational approach for each chapter is relatively consistent with previous editions and includes an introduction of the technology, current development status of the technology’s procurable systems, and summary tables of technologies surveyed. The content in each chapter is uniquely organized to present a mini-stand-alone report on spacecraft subsystems. As in previous years, chapters include information from previous editions but are updated with new and maturating technologies and reference missions. Tables in each section provide a convenient summary of the technologies discussed, with explanations and references in the body text. The authors have attempted to isolate trends in the small spacecraft industry to point out which technologies have been adopted after successful demonstration missions. Lastly, the authors tried to use the terms “SmallSat,” “microsatellite,” “nanosatellite,” and “CubeSat” in a consistent manner, even as these terms are often used interchangeably in the space industry. Every subsystem chapter contains updated information to reflect the growth in the small spacecraft market. Significant changes are included in several chapters. The “Complete Spacecraft Platforms” chapter now includes information on the two main market options, hosted payload services and dedicated buses. The “Power” chapter provides information on the development of solid-state batteries with significantly higher energy than the current state-of-theart lithium-ion batteries. A large effort was made to update the “Communications” chapter to appropriately capture the recent technology maturation of optical communications for SmallSats. The “Ground Data Systems and Mission Operations” chapter was updated to reflect the recent establishment of the Near Space Network and influx of SmallSat Optical Ground Stations. The “Guidance, Navigation and Control” chapter was updated to include Lidar sensor technology. The “Deorbit Systems” chapter includes a discussion of recently proposed changes by the Federal Communications Commission (FCC) to limit a spacecraft’s lifetime to no longer than 5 years after end-of-mission. The “Identification and Tracking” Chapter includes updated information on the progress of SmallSat tracking. Finally, this report now encompasses technology funded by NASA’s Small Spacecraft Technology (SST) program’s SmallSat Technology Partnerships (STP) initiative which is described further in this Introduction. The reader can find the included SST technology in the “On the Horizon” section of the “Thermal Systems”, “Communications”, and “Guidance, Navigation, and Control” chapters. A central element of this report is to list state-of-the-art technologies by NASA standard Technology Readiness Level (TRL) as defined by the 2020 NASA Engineering Handbook, found in NASA NPR 7123.1C NASA Systems Engineering Processes and Requirements. The authors have endeavored to independently verify the TRL value of each technology by reviewing and citing published test results or publicly available data to the best of their ability. Where test results and data disagree with vendors’ own advertised TRL, the authors have attempted to engage the vendors to discuss the discrepancy. Readers are strongly encouraged to follow the references cited in the literature describing the full performance range and capabilities of each technology. Readers of this report should reach out to individual companies to further clarify information. It is important to note that this report takes a broad system-level view. To attain a high TRL, the subsystem must be in a flight-ready configuration with all supporting infrastructure—such as mounting points, power conversion, and control algorithms—in an integrated unit. An accurate TRL assessment requires a high degree of technical knowledge on a subject device, and an in-depth understanding of the mission (including interfaces and environment) on which the device was flown. There is variability in TRL values depending on design factors for a specific technology. For example, differences in TRL assessment based on the operating environment may result from the thermal environment, mechanical loads, mission duration, or radiation exposure. If a technology has flown on a mission without success, or without providing valid confirmation to the operator, such claimed “flight heritage” was discounted. The authors believe TRLs are most accurately determined when assessed within the context of a program’s unique requirements. While the overall capability of small spacecraft has matured since the 2021 edition of this report, technologies are still being developed to make deep space SmallSat missions more routine and more cost effective. Future editions of this report may include content dedicated to the rapidly growing fields of assembly, integration, and testing services, and mission modeling and simulation–all of which are now extensively represented at small spacecraft conferences. Many of these subsystems and services are still in their infancy, but as they evolve and reliable conventions and standards emerge, the next iteration of this report may also evolve to include additional chapters.

Bruce Yost↗

NASA NTRSDate not supplied

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

Among the primary objectives of the Open/Open-Source Science paradigm are making scientific investigation data transparent and results reproducible [1], objectives shared by the FAIR principles [2]. To accomplish this, the conceptual framework that includes all the investigation objects needs to be accurately captured and communicated to all data consumers. A large part of this requires using metadata standards to annotate data collected. These standards should be readily accessible, informed by scientific community consensus and sufficiently specific to encompass all of the important aspects of the investigation. Starting in 2020 we have been co-leading an open consortium to develop a new metadata standard, the Radiation Biology Ontology (RBO), through the Open Biological and Biomedical Ontologies (OBO) Foundry [3]. We began by transforming many of the terms from the National Council on Radiation Protection and Measurement into concepts that can be formally related to existing OBO Foundry classes or attributes. We then identified and imported into the RBO existing OBO Foundry classes that have obvious relevance for radiation biomedicine (for example, concepts from the Environment Ontology that describe radiative processes, and concepts from the Gene Ontology dealing with molecular and cellular responses to radiation). Finally, we scrutinized datasets from investigations of radiation effects held in NASA GeneLab and LSDA repositories and added additional classes, instances, and attributes into the RBO that should be used to annotate these data. We developed the RBO using the open-source tools of GitHub and publish the RBO periodically through the NIH/NCBI BioPortal website, so systems worldwide can leverage the knowledge it contains [4]. This initial phase of concept modeling has yielded an RBO that at present has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies. While this first phase has focused on concepts for annotating samples, environments, exposures, and measurements, the next phase will center on supporting annotation of results and findings, such as concept models of molecular, cellular and tissue effects. The value of the RBO will be determined in part by our ability to engage the community in its development, and we have established a Radiobiology Informatics Consortium with unrestricted membership as the owner of the RBO in order to encourage investigators, system owners and other to join in this effort. Anyone can report issues or request new concept modeling or other features directly on GitHub. By using the BioPortal application programming interface, systems can pose dynamic queries to the latest version of the RBO for information on individual classes or entire hierarchies; this design eliminates the need for systems to be updated in order to use newer versions of the RBO. We hope to contribute to the advancement of open radiobiological science through the continued, open development of the RBO, that will provide more precise, machine-interpretable descriptions of investigations, as well as support data meta-analysis through machine learning or other artificial intelligence methods. REFERENCES [1] Open science in space. Nature Medicine, 2021. 27(9): p. 1485-1485. [2] Wilkinson, M.D., et al., The FAIR Guiding Principles for scientific data management and stewardship. Sci Data, 2016. 3: p. 160018. [3] Smith, B., et al., The OBO Foundry: coordinated evolution of ontologies to support biomedical data integration. Nat Biotechnol, 2007. 25(11): p. 1251-5. [4] Whetzel, P.L., et al., BioPortal: enhanced functionality via new Web services from the National Center for Biomedical Ontology to access and use ontologies in software applications. Nucleic Acids Res, 2011. 39(Web Server issue): p. W541-5.

informatics↗

NASA NTRSDate not supplied

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

knowledge↗

DOE OSTI2024

Capturing Surface Coverage Effects in Heterogeneous Catalysis

Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters therefore must be included in studies of such complex systems to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of lateral interactions between neighboring species under realistic reaction conditions. In this Perspective, we discuss the various existing computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in such studies depends on factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and the respective challenges are also discussed here. As a result, we discuss the recent developments and future of the state-of-the-art for inclusion of surface coverage and configuration into a holistic picture for accurate predictions of catalytic behavior.

09 BIOMASS FUELS↗

DOE OSTI2022

Deciphering the influence of high-flux helium plasma exposure on tungsten nanostructure growth using real-time, in situ spectroscopic ellipsometry

In situ analysis of surfaces during high-flux plasma exposure represents a long-standing challenge in the study of plasma–material interactions. While post-mortem microscopy can provide a detailed picture of structural and compositional changes, in situ techniques can capture the dynamic evolution of the surface. In this study, we demonstrate how spectroscopic ellipsometry can be applied to the real-time characterization of W nanostructure (also known as “fuzz”) growth during exposure to low temperature, high-flux He plasmas. Strikingly, over a wide range of sample temperatures and helium fluences, the measured ellipsometric parameters (Ψ,Δ) collapse onto a single curve that can be directly correlated with surface morphologies characterized by ex situ helium ion microscopy. The initial variation in the (Ψ,Δ) parameters appears to be governed by small changes in surface roughness (<50 nm) produced by helium bubble nucleation and growth, followed by the emergence of 50 nm diameter W tendrils. This basic behavior appears to be reproducible over a wide parameter space, indicating that the spectroscopic ellipsometry may be of general practical use as a diagnostic to study surface morphologies produced by high-flux He implantation in refractory metals. An advantage of the methods outlined here is that they are applicable at low incident ion energies, even below the sputtering threshold. As an example of this application, we apply in situ ellipsometry to examine how W fuzz growth is affected both by varying ion energy and the temperature of the surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Visual Servoing System for the Removal of the Elements of a Prefilter in a NPP - 18429

The maintenance of the prefilters of the condensate demineralizers in a BWR reactor nuclear plant, could represents a real problem given the substances (radioactive particles) captured by the filtering elements (called 'candles'). This trapped material can produce high doses on the personnel participating in this maintenance work. Thus, it is desirable to automate the maintenance activities required to remove the used filtering elements. Then we designed a robotic manipulator capable of detaching, one by one, the filtering elements from their fastening structure. The manipulator deposits the 'candles' into a container as they are detached, and at the end, it is automatically transported, to a storage area. The work here presented, proposes the application of the 'visual servoing control' technique to automate the operation of the robotic arm. This would minimize the intervention of human operators, reducing maintenance times and radiation dose to the personnel. The methodology is based on techniques of artificial vision and uses, in addition to a video camera, a device capable of generating a laser line, which when projected onto 3D space, creates what is known as a laser plane. This plane upon striking the candles will generate circumferential arcs in the video camera images, and these figures will be used to detect the 3D point that will guide the manipulator to take the filtering element. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Symmetry in Seeded Metal Nanocrystal Growth

Symmetry underpins the structure and function of the world around us and is also captured in modern nanomaterials, where changing the symmetry of a nanocrystal or the interparticle spacing and orientation of nanocrystal building blocks in a superlattice can give new function. However, the synthesis and assembly of nanocrystals have been limited largely to simple compositions and structures. It remains a grand challenge to achieve nanocrystals with compositional and structural complexity while maintaining the monodispersity required for their use. This Account will illustrate through recent examples that seeded methods enable the synthesis of compositionally and structurally complex multimetallic crystals with defined and predictable symmetries for applications in plasmonics and catalysis. This outcome arises because the barrier for heterogeneous nucleation (i.e., seeded) is lower than that of homogeneous nucleation, where seeds can serve as preferential sites for the growth of complex structures and crystal phases. Our analysis begins by considering metal overgrowth from single-crystalline seeds of different shapes and symmetries, where the kinetics of adatom addition to seeds relative to their diffusion across seeds accounts for the expressed nanocrystal shapes. These results are then compared to overgrowth from seeds with different internal structures (i.e., planar defects), where the relationships between nanocrystal size and volumetric strain energy and surface energy are discussed. A major finding from this analysis is that often the underlying symmetry of seeds can be predictably transferred to the final crystals during overgrowth processes. Consequences of this finding are the predictable syntheses of crystals with different hierarchies akin to snowcrystals as well as nanocrystals with complex compositions (e.g., quaternary nanoparticles). Yet, there are subtle aspects to seeded growth that pave a path toward examples where nanocrystal symmetry has been reduced compared to the original seeds in a controlled manner. As we found, both the concentrations of metal precursors and capping agents can impact whether symmetry is transferred or reduced during overgrowth. Examples from our laboratory will be placed in context to other reported strategies for symmetry breaking. As will be argued, understanding what conditions favor symmetry preservation versus symmetry reduction during seeded crystal growth is central to accessing next-generation crystal forms. The Account concludes by outlining synthetic challenges associated with forming nanoscale heterostructures with precise 3-D placement of different materials within a given nanocrystal as well as facet control within different material domain and interface engineering. Furthermore, we envision meeting these challenges through regioselective and chemoselective seeded syntheses for which a foundation is outlined herein.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Fox Trails

1. This software utilizes python pandas to pull data from P6 databases or XER files. The software transforms the datasets into multiple main tables by joining, filtering, iteratively flattening hierarchical structured data, and pivoting datasets to give simple flat output tables. The activity table includes all of the information related to an activity including activity codes, global, EPS, and project codes, UDFs, and WBS information as separate columns. This includes the code id, code value and sequence number for all levels in hierarchical codes. The resource table is similar to the activity table and includes all of the information related to resources on activities including UPFs and resource codes. The resource time phased table takes the resource information and time phases it for the budget, forecast, late, and actual dates/units/costs that closely matches P6's user interface's values as it implements the resource curve and calendars. The wbs table contains the WBS structure broken out by levels and includes UDFs, codes, and notebook topics. The final P6 data table is the relationships table which simply contains the relationships. 2. When a user updates the tool with data (via giving it P6 project names with database username/password information or XER files) the system creates the data in #1, then creates a networkx graph with the activity data imbedded in the node data and the relationships added as edges. Each edge also has it's float calculated (working time distance between the predecessor and successor) and attached to the edge. Activities are also tagged as a potential start of a path based on their constraints, constraint dates, remaining start date, and activity status. When a user enters an activity ID into the UI, it runs a shortest path calculation on the network graph between each node tagged as potential start to the entered activity id based on the float tagged on the edge. Each path returned by the algorithm contains all of the nodes on the path in order, as well as the total float of the edges that make the path. This data is then collected and returned to the user in the form of a gantt chart with groupings for each path that includes the total float for each group. 3. Similar to 2, if the user passes through a reference dataset each activity set in the path is checked to see if it had a path in the reference dataset, if that path was the primary path between the start and end activities, and what has changed regarding logic and durations. These changes are color coded and summarized before sent to the user to be displayed by the UI for simple discovery. 4. Utilizing the data from #1, the user can submit desired grouping code(s) and filters to the system. The system will then pull the activities, resources, and relationships and create a gantt chart based on the groupings sent and filtered based on the filters sent. 5. The system will produce a gantt chart in a similar method to #4, but allows interactivity with the data. As the user interacts with the gantt chart, the software captures the changes and stores it with the user making the change so that project controls and implement those changes in P6.

Fox, Ben↗

DOE OSTI2019

Center for Frontiers of Subsurface Energy Security (Final Report)

For the past two decades a slowly growing consensus has been that rising temperature is being caused by increases in carbon dioxide (CO 2 ) in the Earth’s atmosphere. What is less consensual is what to do about it. Solutions range from reducing emissions to various ways to capture CO 2 (from effluents of power plants, as plants, etc.) and store it away from the atmosphere. The problem is of such magnitude that it is likely that we will need many methods. Also some methods would cause draconian harm to global economies. This work is about the storage part of the reducing of CO 2 in the atmosphere. There have been many methods proposed for storing CO 2 : in vegetation, at the bottom of oceans, in land farms, and in subsurface formations. The latter is particularly prominent given the large estimated volume in porous formation in the Earth, and the 50-year old experience in injecting CO 2 for enhanced oil recovery. This report is about the science behind subsurface storage, called here geological carbon storage or GCS. Effective GCS requires that billions of metric tons of CO 2 be injected into storage reservoirs annually. GCS feasibility requires balancing the opposing impacts of large emplacement (injection) rates without compromising caprock seal integrity during injection. Once injected, the challenge is to assure the injected CO 2 remains permanently stored. Under most conditions, CO 2 is in a supercritical state, or scCO 2 . scCO 2 is immiscible with the subsurface brine and has a factor of ten smaller viscosity, leading to the development of two-phase fluid flow and scCO 2 bypassing. After the injection of large volumes of scCO 2 , the pore pressure, state of stress, chemical, thermal, and biological steady-state or equilibrium conditions in the subsurface are disrupted, which may lead to unpredictable behavior because the responses to these changes are often non-linear. Current challenges for efficient and reliable scCO 2 storage are: (1) sustaining large injection rates; (2) using available pore space efficiently, and (3) controlling undesired or unexpected behavior, such as scCO 2 leakage. Various aspects of these challenges are addressed by collaborative projects within Center for Frontiers in Subsurface Energy Security (CFSES). Challenge 1 – Sustaining large storage rates. To offset the annual CO 2 emissions of in the United States, ~7 billion metric tons of CO 2 must be injected into the storage reservoirs annually. Injected CO 2 forms a plume that starts spreading, displacing originally resident brine, though inefficiently so. Because of its low viscosity, and buoyant forces, a CO 2 plume rises to the reservoir rock-caprock interface. Injecting large volumes of scCO 2 at sufficiently high rates into subsurface storage formations leads to increases in pore pressures, potential expansion of the reservoir rock, and may result in fracturing of the reservoir rock and/or caprock. CFSES research uses existing and new experimental and modeling approaches to identify chemical-physical controls on the permeability and pore pressure dynamics, anticipating geomechanical (fracturing) events, predicting multi-phase flow patterns and trapping of CO 2 . Challenge 2 – Using pore space with unprecedented efficiency. Since large volumes of scCO 2 are to be stored, the volume available in storage reservoirs must be used efficiently. Storage efficiency is defined as a fraction of pore space occupied by carbon dioxide. Current estimates are that less than 5 percent of available pore volume is available for storage because scCO 2 , having a smaller density and viscosity than reservoir brine, tends to form viscous fingers, and bypass available pore space. This flow regime results in a CO 2 plume spreading over large areas in subsurface. The research goal in Challenge 2 is to advance the fundamental understanding of two-phase flow through porous media, including molecular-to meter- scale experimental and modeling approaches. This work leads to novel strategies to ensure that injected CO 2 occupies more than 5% of the pore space, ideally up to 50%. Challenge 3 – Controlling undesired or unexpected behavior. Following the injection of scCO 2 , the subsurface reservoir re-equilibrates to different physical and chemical states. This re-equilibration in space and time could lead to unexpected and/or undesired behavior: fracturing of reservoir rock and/or caprock, development of preferential flow paths, CO 2 leakage (to the surface or overlaying fresh water reservoirs), induced seismicity, and activation of faults. One of the main research goals of CFSES was to advance the fundamental understanding of how individual chemical and physical processes are coupled. We particularly focused on the chemical-mechanical coupling, and flow-mechanical coupling. We collected experimental and modeling data to determine the temporal and spatial scales of the coupled processes, which may lead to pore collapse caused by creep, activation of fractures and faults, chemically-induced fracture propagation, and self-focusing of scCO 2 flow.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Local Structural Coherence and Interfacial Charge Transfer in Cu 2 ⁢S/Mo⁢S 2 Heterostructure

Precise control over electronic coupling at nanoscale interfaces is critical for designing materials with tunable charge-transfer behavior and catalytic function. Heterostructures with locally coherent interfaces provide a platform for interrogating interfacial charge redistribution in coupled material systems. Here, we report Cu 2 ⁢S/Mo⁢S 2 heterostructures exhibiting nanoscale crystallographic alignment, which are synthesized through a rapid thermal transformation pathway. We employed electrochemical reduction reactions to probe interfacial charge transfer, revealing shifts in product distribution attributable to modified interfacial energetics, even in the absence of optimized catalytic performance. The observed formate Faradaic efficiency suggests that interfacial electronic modulation in the heterostructure shifts product selectivity towards formate, highlighting how interface-driven electronic modulation can direct reaction pathways and influence product selectivity. Optimizing catalyst loading, architecture, and reactor configuration will be critical for future improvement. Structural and compositional integrity were confirmed through powder x-ray diffraction, x-ray photoelectron spectroscopy, and high-resolution transmission electron microscopy. Electron transfer between Cu 2 ⁢S and Mo⁢S 2 domains was further evaluated by electrochemical impedance spectroscopy, while selected-area electron diffraction revealed local crystallographic alignment consistent with a local epitaxial relationship at the Cu 2 S/Mo⁢S 2 heterointerface. To illustrate the broader applicability of this approach, a Zn⁢S/Mo⁢S 2 heterostructure was also synthesized using the same microwave strategy, confirming the generalizability of interfacial engineering principles across metal sulfide-Mo⁢S 2 systems. Collectively, these findings demonstrate that controlled local epitaxial alignment serves as an effective design principle for tuning interfacial energetics and catalytic reactivity in complex heterostructure materials.

carbon capture & utilization↗

NASA NTRS2000

NPSS on NASA's IPG: Using CORBA and Globus to Coordinate Multidisciplinary Aeroscience Applications

Within NASA's High Performance Computing and Communication (HPCC) program, the NASA Glenn Research Center is developing an environment for the analysis/design of aircraft engines called the Numerical Propulsion System Simulation (NPSS). The vision for NPSS is to create a "numerical test cell" enabling full engine simulations overnight on cost-effective computing platforms. To this end, NPSS integrates multiple disciplines such as aerodynamics, structures, and heat transfer and supports "numerical zooming" between O-dimensional to 1-, 2-, and 3-dimensional component engine codes. In order to facilitate the timely and cost-effective capture of complex physical processes, NPSS uses object-oriented technologies such as C++ objects to encapsulate individual engine components and CORBA ORBs for object communication and deployment across heterogeneous computing platforms. Recently, the HPCC program has initiated a concept called the Information Power Grid (IPG), a virtual computing environment that integrates computers and other resources at different sites. IPG implements a range of Grid services such as resource discovery, scheduling, security, instrumentation, and data access, many of which are provided by the Globus toolkit. IPG facilities have the potential to benefit NPSS considerably. For example, NPSS should in principle be able to use Grid services to discover dynamically and then co-schedule the resources required for a particular engine simulation, rather than relying on manual placement of ORBs as at present. Grid services can also be used to initiate simulation components on parallel computers (MPPs) and to address inter-site security issues that currently hinder the coupling of components across multiple sites. These considerations led NASA Glenn and Globus project personnel to formulate a collaborative project designed to evaluate whether and how benefits such as those just listed can be achieved in practice. This project involves firstly development of the basic techniques required to achieve co-existence of commodity object technologies and Grid technologies; and secondly the evaluation of these techniques in the context of NPSS-oriented challenge problems. The work on basic techniques seeks to understand how "commodity" technologies (CORBA, DCOM, Excel, etc.) can be used in concert with specialized "Grid" technologies (for security, MPP scheduling, etc.). In principle, this coordinated use should be straightforward because of the Globus and IPG philosophy of providing low-level Grid mechanisms that can be used to implement a wide variety of application-level programming models. (Globus technologies have previously been used to implement Grid-enabled message-passing libraries, collaborative environments, and parameter study tools, among others.) Results obtained to date are encouraging: we have successfully demonstrated a CORBA to Globus resource manager gateway that allows the use of CORBA RPCs to control submission and execution of programs on workstations and MPPs; a gateway from the CORBA Trader service to the Grid information service; and a preliminary integration of CORBA and Grid security mechanisms. The two challenge problems that we consider are the following: 1) Desktop-controlled parameter study. Here, an Excel spreadsheet is used to define and control a CFD parameter study, via a CORBA interface to a high throughput broker that runs individual cases on different IPG resources. 2) Aviation safety. Here, about 100 near real time jobs running NPSS need to be submitted, run and data returned in near real time. Evaluation will address such issues as time to port, execution time, potential scalability of simulation, and reliability of resources. The full paper will present the following information: 1. A detailed analysis of the requirements that NPSS applications place on IPG. 2. A description of the techniques used to meet these requirements via the coordinated use of CORBA and Globus. 3. A description of results obtained to date in the first two challenge problems.

Lopez, Isaac↗

NASA NTRSDate not supplied

Objective Structured Clinical Evaluation (OSCE) of an Artificial Intelligence (AI) Clinical Decision Support System (CDSS) Tool

BACKGROUND Objective Structured Clinical Evaluations (OSCEs) have long been established as a robust methodology for summative assessment of clinical skills and decision-making during medical education. The recent integration of Artificial Intelligence (AI) into clinical decision-making processes has prompted the need for novel evaluation frameworks to assess the efficacy and reliability of AI clinical decision support system (CDSS) tools. This abstract outlines the process of quantitatively evaluating a novel CDSS (“Doc in a Box” Google 2024) trained on curated medical spaceflight data in the psychomotor domain as it interfaces with a human volunteer acting as the crew medical officer (CMO). PURPOSE The AI CDSS under review was developed as part of the Lunar Command and Control Interoperability (LuCCI) project, which is intended to address a gap in how Lunar Surface Systems (LSS) would interoperate across multiple programs, commercial partners, and international partners. The project objective is to define, prototype, integrate, and evaluate an interoperable lunar command, control, data, and software reference architecture to enable autonomy and informatics capability through common standards across LSS. A multi-modal AI-based CDSS compatible with Federated LSS will assist clinicians in diagnosing and managing complex medical conditions by providing evidence-based recommendations through predictive analytics. Given the critical role of decision-support as NASA continues to evolve its Earth-independent medical operations (EIMO), it is imperative to ensure that such AI tools perform reliably and align with clinical standards during progressive lunar and Martian exploration class missions. METHODS The OSCE framework, traditionally used for evaluating human clinicians, was adapted to assess the AI tool's decision-making capabilities in simulated clinical scenarios. In this adapted OSCE, the AI CDSS was tested across a series of structured clinical scenarios designed to mimic real-life spaceflight patient cases. These scenarios included a range of conditions and complexities, allowing for comprehensive assessment of the tool's performance. Key evaluation metrics included accuracy of diagnosis, timeliness of decision-making, and appropriate recommendations for therapies. The OSCE was scored by human physician evaluators who assessed the AI's recommendations in comparison with expert clinicians' medical decision making to ensure alignment with best practices and the standard of care. RESULTS Preliminary results indicate that the AI CDSS demonstrated high accuracy in diagnostic recommendations and decision support across various scenarios. However, certain limitations were noted, such as occasional discrepancies in handling complex or nuanced cases that required a more contextual understanding. Additionally, the tool scored higher on the diagnostic portion of the rubric, with lower scores in the therapeutic recommendations. These findings highlight the importance of continuous refinement and validation of AI tools through rigorous evaluation frameworks like the OSCE. The adaptation of OSCEs for AI tools presents several advantages, including a structured and reproducible approach to evaluation, the ability to test AI systems in diverse clinical scenarios, and the opportunity to benchmark AI performance against established clinical standards to permit charting of future progress as aerospace medicine evolves as a discipline. Remaining challenges include ensuring that these evaluations capture the full spectrum of clinical decision-making scenarios that will be confronted by CMOs during missions and adequately reflecting real-world variability of the austere spaceflight environment. CONCLUSION Employing OSCEs to evaluate AI clinical decision support tools offers a promising approach to validating their clinical utility and efficacy. This methodology not only provides insights into the tool's performance but also fosters ongoing improvement and alignment with standard of care practices. Future research should focus on refining these evaluation processes and addressing limitations to enhance the integration of AI tools in clinical spaceflight settings. REFERENCES Scott S, Hearns V, Barker MA. Testing Clinical Skills: A Look at the OSCE and USMLE Clinical Skills Exams. S D Med. 2019 Oct;72(10):451-453. Majumder MAA, Kumar A, Krishnamurthy K, Ojeh N, Adams OP, Sa B. An evaluative study of objective structured clinical examination (OSCE): students and examiners perspectives. Adv Med Educ Pract. 2019 Jun 5;10:387-397. Karam VY, Park YS, Tekian A, Youssef N. Evaluating the validity evidence of an OSCE: results from a new medical school. BMC Med Educ. 2018 Dec 20;18(1):313.

Ariana M Nelson↗

DOE OSTI2026

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF

The RAF serine/threonine protein kinases function as direct effectors of RAS in the intracellular transmission of extracellular growth signals, and they are key targets for drug discovery, given the high incidence of oncogenic mutations in RAF and other components of this signaling pathway. In its inactive state, RAF is held in an autoinhibited conformation in the cytosol through a combination of intramolecular interactions and binding to a regulatory 14−3−3 protein dimer. Activation of RAF is initiated by its interaction with membrane-localized GTP-bound RAS, which induces conformational changes that release RAF from its autoinhibited state. However, the molecular mechanisms governing RAF activation remain incomplete, largely due to the challenges in experimentally capturing the intermediate conformational states in this process. To address this gap, we developed a comprehensive all-atom model of BRAF based on existing cryo-EM structures. Using this model, we performed extensive molecular dynamics simulations to evaluate the stability and free energy landscape of autoinhibited BRAF in solution. Our analysis reveals conformational flexibility within the autoinhibited complex, suggesting that this dynamic behavior may play a role in facilitating BRAF activation upon engagement with the membrane-bound RAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study

Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C 60 molecules intercalated between graphene and a surface. The findings observed included interesting phenomena ranging from reaction between fullerene C60s ('C 60 s' stands for plural of C 60 ) under graphene to graphene sheets sagging between C 60 s and control of strain in these sheets. Motivated by this work, we performed fully atomistic reactive molecular dynamics simulations to investigate the formation and thermal stability of graphene sheet wrinkles as well as graphene attachment to and detachment from a surface when the sheet is laid over a previously distributed array of C 60 molecules on a copper surface at different temperatures. As graphene compresses the C 60 s against the surface, and graphene attachment to the surface in between C 60 s depends on the height of the wrinkles in the graphene sheet, configurations with both frozen and non-frozen fullerenes were investigated in the simulations in order to examine the experimental result of stable, sagged graphene sheets when the distance between C 60 s is about 4 nm and the height of the wrinkles in the sheet is about 0.8 nm. Below a distance of 4 nm between fullerenes, the graphene is predicted to become locally suspended and less strained. The simulations predict that this happens when the fullerenes can deform under the compressive action of the graphene sheet. If the fullerenes are kept frozen, spontaneous 'blanketing' of graphene is predicted only when the distance between neighbouring C 60 s is equal to or great than about 7 nm. These predictions agree with a mechanical model relating the rigidity of a graphene sheet to the energy of graphene-surface adhesion. This work further reveals the structure of intercalated molecules and the role of stability and sheet wrinkling on the preferred configuration of graphene. This study thus might assist in the development of two-dimensional confined nanoreactors for chemical reactions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗