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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Report on Progress of correlation of in-situ and ex-situ data and the use of artificial intelligence to predict defects

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear components which will be assembled into a fully functional microreactor core. Compared with traditional manufacturing technologies, AM technologies allow (1) real-time observation of the manufacturing process at a much higher resolution using in-situ monitoring technologies to capture the sensor signatures that scientifically describe each event occurring over time and space and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on in-situ and ex-situ data correlation and associated data analytics results. Examples are provided to illustrate progress with respect to laser powder bed fusion (L-PBF), binder jetting, computed tomography (CT) reconstruction, and mechanical testing. Elements of the Digital Thread and data management infrastructure are discussed in the main document, and an extensive supplemental appendix is provided detailing the Digital Platform, as well as its implementation and subcomponents. In conclusion, the path forward for the next fiscal year is also discussed.

42 ENGINEERING↗

DOE OSTI2025

Demonstration of the surveillance test article for an advanced reactor surveillance test program

Operational environments in generation IV reactors involve corrosive and irradiative conditions at elevated temperatures. Typical reactor operations consist of transients which impose cyclic loads on reactor components. These cyclic loads, combined with corrosive and irradiative environments, result in synergistic degradation of component materials. However, limited data exists on the coupled damage effects on materials for reactor environments. While the surrogate material surveillance concept has been used in light water reactors to assess irradiation damage, existing material surveillance technologies are not suitable for in-situ monitoring of coupled material degradation. The materials surveillance program focuses on material degradation management and the estimation of remaining life of reactor components through surveillance test articles. This paper presents the design and analysis methodology of a bi-metal surveillance test article, which uses difference in thermal expansion coefficient between two metals to induce in-situ cyclic loads. This report presents the work conducted in FY 25, to test the surveillance test article in air and salt environments. These test specimens were evaluated after thermal cycle exposure and remaining life is measured through creep test.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗

DOE OSTI2024

FET Junction Temperature Monitoring Using Novel On-Chip Solution

A novel junction temperature monitoring sensor is proposed and experimentally demonstrated for application in MOS-gate power devices. The sensor is created using the polycide gate electrode layer of the devices to create a temperature-sensitive resistor without any additional fabrication steps. The resistor is located on the field oxide with one end grounded at the device reference terminal to isolate it from the device current and voltage transients. It allows in-situ monitoring of the device junction temperature during active circuit operation. The technology has been implemented to monitor the junction temperature of Silicon Carbide Junction Barrier Schottky Field Effect Transistors (SiC JBSFETs) with the bi-directional FET (BiDFET).

Bidirectional switches, SiC bidirectional FET, BiD↗

NASA NTRS1981

Design, development, and field testing of Infrared Heterodyne Radiometer (IHR) for remote profiling of tropospheric and stratospheric species

The performance of a dual-channel infrared heterodyne radiometer, designed to remotely monitor the concentration and vertical distribution of selected atmospheric species, is described. Ground based solar viewing measurement using the IHR were performed at selected laser transitions for ammonia (NH3 and ozone O3). Flight tests were conducted aboard the Galileo II, NASA Ames CV-990, on the Latitude Survey Mission. Ozone was the selected atmospheric species for the airborne flight measurements because of the scientific interest in this atmospheric species, the availability of in situ monitors, the coordinated ozone measurements, and the availability of ground truth data. The IHS was operated in the solar viewing mode to determine ozone distributions in the stratosphere and in the nadir viewing mode to determine the ozone distribution in the troposphere. Airborne atmospheric propagation measurements also were carried out at selected CO2 laser transitions.

Lange, R.↗

DOE OSTI2024

Advances in Molecular Beam Epitaxy Growth of Ultra-Wide Bandgap Ga2O3 Based Alloys

Gallium oxide (Ga2O3) is an emerging ultra-wide bandgap semiconductor material that has attracted attention for its potential to outperform existing SiC and GaN based devices operating at high breakdown voltages and high temperature. Isovalent alloying of In and Al in Ga2O3 provides the ability to engineer bandgap energy and strain of the material. Alloying with Al increases the bandgap energy and the theoretically achievable Baliga's figure of merit, a key measure of a material's ultimate performance limits for high power switching devices. Alloying with In introduces compressive strain and can be used to counteract the tensile strain of Al incorporation. The resulting (AlxGa1-x-yIny)2O3 alloy can be lattice-matched to commercially available Ga2O3 wafers and has a tunable bandgap energy greater than that of Ga2O3, 4.76 eV. Such lattice-matched material can be grown arbitrarily thick without the detrimental effects of elastic strain and relaxation, making it suitable for high voltage diodes and transistors. However, efforts to synthesize isovalent alloys are complicated by their tendency to phase separate into corundum Al2O3 or bixbyite In2O3. Literature reports of the quaternary (AlxGa1-x-yIny)2O3 are limited to <1% unintentional indium incorporation in In-catalyzed (AlxGa1-x)2O3. The primary limitation to quaternary growth is the limited incorporation of indium at elevated growth temperatures. This limited incorporation is due to both the volatility of indium oxide and Al and Ga cation exchange reactions which replace indium in In2O3. We report on the development of a novel high-throughput molecular beam epitaxy (MBE) technique to screen the growth conditions for the ternary alloy (InyGa1-y)2O3, and the application of these findings to the first successful synthesis of phase pure monoclinic (AlxGa1-x-yIny)2O3 by MBE. By leveraging the unique sub-oxide chemistry of Ga2O3 and in-situ monitoring of crystal properties by reflection high-energy electron diffraction (RHEED), a cyclical growth and etch-back method is developed and applied to rapidly characterize the (InyGa1-y)2O3 growth space. This cyclical method provides approximately 10x increase in experimental throughput and up to 46x improvement in Ga2O3 substrate utilization. Appropriate growth conditions for monoclinic (InyGa1- y)2O3 are identified by machine learning analysis of RHEED patterns and targeted growths are characterized ex-situ to confirm improved In incorporation. These growth conditions are then combined with established (AlxGa1-x)2O3 growth conditions to grow quaternary (AlxGa1-x-yIny)2O3 with Al mole fractions ranging from 1.4% - 24.4% and In mole fractions ranging from 3.1% to 15.5%. The chemical and optical properties of the alloys are investigated by XRD, XPS, and spectroscopic ellipsometry. A lattice-matched (AlxGa1-x-yIny)2O3 alloy is examined by 4D-STEM and the chemical and physical uniformity of Al and In incorporation are discussed.

alloy↗

NASA NTRS2003

Packaging Technology Designed, Fabricated, and Assembled for High-Temperature SiC Microsystems

A series of ceramic substrates and thick-film metalization-based prototype microsystem packages designed for silicon carbide (SiC) high-temperature microsystems have been developed for operation in 500 C harsh environments. These prototype packages were designed, fabricated, and assembled at the NASA Glenn Research Center. Both the electrical interconnection system and the die-attach scheme for this packaging system have been tested extensively at high temperatures. Printed circuit boards used to interconnect these chip-level packages and passive components also are being fabricated and tested. NASA space and aeronautical missions need harsh-environment, especially high-temperature, operable microsystems for probing the inner solar planets and for in situ monitoring and control of next-generation aeronautical engines. Various SiC high-temperature-operable microelectromechanical system (MEMS) sensors, actuators, and electronics have been demonstrated at temperatures as high as 600 C, but most of these devices were demonstrated only in the laboratory environment partially because systematic packaging technology for supporting these devices at temperatures of 500 C and beyond was not available. Thus, the development of a systematic high-temperature packaging technology is essential for both in situ testing and the commercialization of high-temperature SiC MEMS. Researchers at Glenn developed new prototype packages for high-temperature microsystems using ceramic substrates (aluminum nitride and 96- and 90-wt% aluminum oxides) and gold (Au) thick-film metalization. Packaging components, which include a thick-film metalization-based wirebond interconnection system and a low-electrical-resistance SiC die-attachment scheme, have been tested at temperatures up to 500 C. The interconnection system composed of Au thick-film printed wire and 1-mil Au wire bond was tested in 500 C oxidizing air with and without 50-mA direct current for over 5000 hr. The Au thick-film metalization-based wirebond electrical interconnection system was also tested in an extremely dynamic thermal environment to assess thermal reliability. The I-V curve1 of a SiC high-temperature diode was measured in oxidizing air at 500 C for 1000 hr to electrically test the Au thick-film material-based die-attach assembly.

Chen, Liang-Yu↗

DOE OSTI2024

Data Visualization: Augmented Reality

In recent years, there has been an increasing interest in developing new technologies for automated characterization and visualization of condition monitoring data. Augmented Reality (AR) is a technology that is being developed to improve such data visualization. Augmented reality has been defined as a technology that merges virtual and physical components in real-time, and in three dimensions. Wearable, commercially-available AR devices allow onsite engineers and technicians to perform inspection tasks with significantly more available information such as comparisons of past and present sensor and imager data, onsite data analysis and result displays, and various forms of metadata including technical drawings, previous inspection reports and maintenance histories, operation manuals, codes and standards, and holograms representing data analysis results superimposed onto the in situ monitored system.

42 ENGINEERING↗

DOE OSTI2023

Smart Refractory Sensors Development for Corrosion and Erosion Monitoring in High Temperature Systems

To optimize the operation and functioning of high temperature systems such as slagging gasifiers, coal boilers and glass/steel melters, it is important to monitor corrosion and erosion of refractory used in such systems. Corrosion test strategies are generally based on continuous gravimetric and chemical reactivity monitoring at operational temperatures (750°-1500°C). Both thermocouples and failure sensors and arrays would be useful to monitor the health of any refractory or coatings in these systems. Many of such type of sensors are installed into the systems through open access ports within the refractory; however, there are some disadvantages of this approach where corrosive/erosive gas and molten materials can penetrate and compromise the system. The current work presents the development and performance demonstration of smart refractory with embedded high temperature sensors such as thermocouples, thermistors, and various spallation/crack monitoring sensors, which may be used within a variety of refractory brick in different high temperature processes and applications. The main feature of this technology is that electroceramic based sensors are embedded into smart refractory without significantly impact to the intrinsic properties of the refractory. This technology circumvents the need to insert an isolated monolithic, stand-alone sensor into the refractory via an access port. This technological approach guarantees the integrity and the chemical stability of the materials used in the sensor fabrication within the harsh environment and does not introduce molten material (such as slag) penetration pathways within the refractory. One interesting and important aspect of this innovation is that these embedded sensors can be used to in situ monitoring processes such as chemical reactions and at the same time give information and a deeper understanding of the corrosion and erosion process of the refractory within the system. As stated above, the objective of our work is to develop high-temperature sensors composed of electroceramic materials that are chemically stable at high temperatures (750°-1500°C) and high pressures (up to 1000 psi) that can be used in monitoring corrosion and erosion process in refractory used in high energy systems. The high-temperature sensors investigated in this work were composed of various oxide composites directly embedded into the refractory oxides. The composites used for this work were synthesized by a mixed-oxide route. Metal oxides were inserted within a matrix material composed of refractory oxides (Al2O3, ZrO2, etc.). The physical and electrical properties were specifically manipulated by altering the level of percolation of the conductive species (metal oxides) within the refractory constituent (refractory oxide). Prior to the development of the high-temperature sensors, the oxides composites developed in this study were sintered up to 1600°C under oxidizing atmosphere in order to investigate densification, microstructural evolution, phase development, and their thermoelectrical performance as a function of the composition. The 4-point DC conductivity measurements were performed between 100°-1500°C. The sensors were fabricated from the composite materials by 3D-printing or screen-printing methods into the refractory brick during the consolidation process. An example of one of these embedded sensors consisted of an electroceramic-based thermocouple fabricated with two separate oxide composite compositions which were patterned to produce a couple within the interior of a refractory matrix. The thermocouple successfully displayed thermoelectric voltage trend (as a function of temperature), and the voltage was 220.0 mV around 1400 °C. Corrosion tests on the refractory embedded sensors were performed. To evaluate corrosion in the refractory brick an in-house glass composition was prepared and pressed into pellets and delivered into a pre-cut cavity in the brick. Corrosion experiments results showed the glass penetrated the brick over a 90 h period, and the penetration of the glass through the brick could be monitored by both an amperometric and voltametric based sensor. With this experiment, it was demonstrated that the embedded sensor could dynamically monitor the corrosion process.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Data for: Time to anoxia: Observations and predictions of oxygen drawdown following coastal flood events

This dataset contains data and code associated with the paper Patel et al. "Time to anoxia: Observations and predictions of oxygen drawdown following coastal flood events".The coastal terrestrial-aquatic interface (TAI) is a highly dynamic system characterized by strong physical, chemical, and biological gradients. In particular, shifting soil redox conditions and consumption of terminal electron acceptors, due in part to dynamic hydrologic conditions, is a strong driver of carbon availability and transformations across TAIs. However, while redox dynamics are well described, our ability to quantitatively forecast rates of oxic to anoxic shifts in soils with different characteristics and inundation regimes is limited. We integrated field measurements, laboratory incubations, and model simulations to improve mechanistic understanding of oxygen consumption dynamics in coastal soils. Continuous in situ monitoring unexpectedly revealed that flooding caused temporary spikes in subsurface dissolved oxygen followed by rapid consumption in the wetlands. To further investigate these mechanisms in a controlled setting, we performed laboratory incubations using surface and subsurface soils from a TAI gradient (defined here as upland forest to transitional forest to wetland) in Western Lake Erie to measure oxygen consumption rates in TAI soils during flood events. In our experiments, wetland soils reached anoxia the fastest, in ∼ 9 h on average, whereas upland soils turned anoxic in ∼ 18 h. Subsurface upland soils did not turn anoxic even after two weeks of saturation in the lab, and their oxygen consumption patterns suggested carbon and/or nutrient limitation. These results are consistent with in-situ groundwater redox and oxygen measurements in the field, where wetland soils exhibited the highest rates of oxygen consumption along the TAI. Model simulations of oxygen consumption suggested that oxygen consumption had stronger abiotic controls in wetland soils but stronger biotic controls in upland soils, providing a useful framework for future incubation experiments. Microbial activity is a strong driver of oxygen consumption in TAI soils, although it is constrained by the availability of dissolved carbon in subsurface soils.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/COMPASS-DOE/cmps-time_to_anoxia (DOI: 10.5281/zenodo.10815374).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Physics of debris clouds from hypervelocity impacts

The protection scheme developed for long duration space platforms relies primarily upon placing thin metal plates or 'bumpers' around flight critical components. The effectiveness of this system is highly dependent upon its ability to break up and redistribute the momentum of any particle which might otherwise strike the outer surface of the spacecraft. Therefore it is of critical importance to design the bumpers such that maximum dispersion of momentum is achieved. This report is devoted to an in-depth study into the design and development of a laboratory instrument which would permit the in-situ monitoring of the momentum distribution as the impact event occurs. A series of four designs were developed, constructed and tested culminating with the working instrument which is currently in use. Each design was individually tested using the Space Environmental Effects Facility (SEEF) at the Marshall Space Flight Center in Huntsville, Alabama. Along with the development of the device, an experimental procedure was developed to assist in the investigation of various bumper materials and designs at the SEEF. Preliminary results were used to compute data which otherwise were not experimentally obtainable. These results were shown to be in relative agreement with previously obtained values derived through other methods. The results of this investigation indicated that momentum distribution could in fact be measured in-situ as the impact event occurred thus giving a more accurate determination of the effects of experimental parameters on the momentum spread. Data produced by the instrument indicated a Gaussian-type momentum distribution. A second apparatus was developed and it was placed before the shield in the line of travel utilized a plate to collect impact debris scattered backwards. This plate had a passage hole in the center to allow the particle to travel through it and impact the proposed shield material. Applying the law of conservation of angular momentum a backward momentum vector was determined from the angular velocity of the plate. The forward scattered and backward scattered momentum values were then analyzed to judge the distribution of debris. Loss of momentum was attributed to the inaccuracies of the means of measurement. Assumptions of symmetrical debris for the forward and backward scattered directions also contributed to this loss.

Zee, Ralph↗

DOE OSTI2024

In Situ Study on Fracture Behavior of Thick-Section Friction Stir-Welded AA 5083 Alloy

Friction stir welding (FSW) produces a gradient microstructure with distinct metallurgical zones. Here, the present study focuses on characterizing the fracture behavior during uniaxial loading across thick-section FSW joint in nonheat-treatable 5083 aluminum alloy. The hardness variation is linked to microstructural features across the weld zones through correlative microscopy. Notably, the heat-affected zone (HAZ) exhibits a lower hardness of 75 HV, while the thermomechanically affected zone (TMAZ) and stir zones (SZ) display a hardness of around 79HV. A marginal difference in hardness in HAZ prompts strain localization in HAZ on the advancing side of the weld, resulting in offset in fracture from the SZ, which is captured through in situ monitoring of the tensile test. Further, the postdeformation analysis reveals crack propagation along the maximum shear stress plane due to the coalescence of microvoids resulting from the fracturing and debonding of second-phase particles. Overall, this study provides valuable insight for optimizing the FSW process of AA 5083 alloy for thick-section applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Machine learning control of an elliptically bent hard x-ray mirror

This article showcases the high-resolution control of an elliptically bent hard X-ray mirror optics at the Advanced Photon Source. The mirror uses a compact laminar flexure bending mechanism to achieve elliptical shapes covering a large range of focal distances. An array of capacitive sensors are used as a surface profiler for in-situ monitoring of the mirror shape. Machine learning and control techniques were used to change the mirror shape and focus the incident X-ray at predefined focal planes. The mirror surface shape error can be controlled to be within 40 nm rms with high repeatability. This technique gives the capability to focus incident X-ray beam within a range of focal distances corresponding to shape deformation range of a mirror optics. This work would be beneficial for controlling similar adaptive optics for multiple adaptive optics systems.

adaptive optics↗

DOE OSTI2025

REFRACTORY COMPACT HEAT EXCHANGERS WITH EMBEDDED SENSORS ENABLED BY HYBRID ADVANCED SINTERING AND ADDITIVE APPROACH

Structural health monitoring (SHM) of compact heat exchangers (CHXs) operating in extreme environments is essential for ensuring system reliability, safety, and longevity. This study presents the development of high-temperature sensors fabricated via aerosol jet printing (AJP) using platinum ink, selected for its exceptional thermal stability, oxidation resistance, and electrical conductivity. AJP enables precise deposition of fine-feature sensor patterns onto complex geometries, making it well-suited for integration within CHX architectures. To enhance sensor durability, an alumina-based ceramic protective layer was printed over the platinum sensing elements. The sensors demonstrated stable, repeatable performance up to 900?°C during extended thermal cycling. A custom test setup was developed to evaluate sensor accuracy and robustness under steady-state and transient conditions. Substrate screening identified HG-1 ceramic-coated stainless steel as the most effective platform, offering strong adhesion and low resistance. Furthermore, electric field-assisted sintering (EFAS) was employed to embed the sensors into stainless steel 316L matrices without degrading their functionality. Post-embedding electrical tests confirmed sensor integrity, and initial characterization suggests strong potential for in-situ monitoring. This work provides a scalable strategy for integrating high-performance temperature sensors directly into refractory components, advancing embedded SHM technologies for harsh operating environments.

36 - MATERIALS SCIENCE↗

DOE OSTI2020

Correlation approach for quality assurance of additive manufactured parts based on optical metrology

Surface topography and surface finish are two significant factors for evaluating the quality of products in additive manufacturing (AM). AM parts are fabricated layer by layer, which is quite different from traditional formative or subtractive methods. Despite rapid progress in additive manufacturing and associated optical metrology for quality control and in-situ monitoring, limited research has been conducted to investigate the reliability of 3D surface measurement data. The surface topologies scanned by multiple optical systems demonstrated significant differences due to varying sampling mechanisms, resolutions, system noises, etc. The 3D datasets should be trustworthy in order to extract parameters for quality assurance or feedback control from 3D surface measurements. In this paper, we set up new standards to evaluate the reliability of 3D surface measurement data and analyze the variation in the topographical profile. In this study, two non-contact optical methods based on Focus Variation Microscopy (FVM) and Structured Light System (SLS) were adopted to measure the surface topography of the target components. The two optical metrology systems generated two entirely different point cloud datasets. Statistical methods were applied to test the difference between the data obtained from the two systems. By using a data analytics approach for comparison, it was found that the surface roughness estimated from the point cloud data sets of FVM and SLS has no significant difference, though the point cloud data sets were completely different. This paper provides standard validation approach to evaluate the plausibility of metrology data from in-situ real-time surface analysis for process planning of AM.

36 MATERIALS SCIENCE↗

NASA NTRS2015

Spatial and Temporal Variation in Primary Productivity (NDVI) of Coastal Alaskan Tundra: Decreased Vegetation Growth Following Earlier Snowmelt

In the Arctic, earlier snowmelt and longer growing seasons due to warming have been hypothesized to increase vegetation productivity. Using the Normalized Difference Vegetation Index (NDVI) from both field and satellite measurements as an indicator of vegetation phenology and productivity, we monitored spatial and temporal patterns of vegetation growth for a coastal wet sedge tundra site near Barrow, Alaska over three growing seasons (2000-2002). Contrary to expectation, earlier snowmelt did not lead to increased productivity. Instead, productivity was associated primarily with precipitation and soil moisture, and secondarily with growing degree days, which, during this period, led to reduced growth in years with earlier snowmelt. Additional moisture effects on productivity and species distribution, operating over a longer time scale, were evident in spatial NDVI patterns associated with microtopography. Lower, wetter regions dominated by graminoids were more productive than higher, drier locations having a higher percentage of lichens and mosses, despite the earlier snowmelt at the more elevated sites. These results call into question the oft-stated hypothesis that earlier arctic growing seasons will lead to greater vegetation productivity. Rather, they agree with an emerging body of evidence from recent field studies indicating that early-season, local environmental conditions, notably moisture and temperature, are primary factors determining arctic vegetation productivity. For this coastal arctic site, early growing season conditions are strongly influenced by microtopography, hydrology, and regional sea ice dynamics, and may not be easily predicted from snowmelt date or seasonal average air temperatures alone. Our comparison of field to satellite NDVI also highlights the value of in-situ monitoring of actual vegetation responses using field optical sampling to obtain detailed information on surface conditions not possible from satellite observations alone.

Growing↗

DOE OSTI2024

Basic Energy Sciences Roundtable: Foundational Science to Accelerate Nuclear Energy Innovation

Energy security, availability, and reliability are among the greatest challenges facing the nation and the planet. An abundant potential source of energy resides in the fundamental atomic building blocks of the universe in the form of nuclear fission and fusion reactions. In fact, energy from nuclear fission currently provides the majority of the world’s zero-carbon electricity, and future fusion energy systems offer great promise; carbon-free nuclear energy technologies can be key to the world’s decarbonized energy future. Although contemporary fission systems use well-established technologies to supply safe and efficient baseload power, they could be more fuel efficient and less costly. Moving beyond massive light-water fission reactors to a variety of advanced nuclear systems—which will vary in size and operate in extremes of temperature, corrosivity, and other parameters—will place stringent conditions on materials and chemical systems. New demands will be placed on the coolants and solvents, the materials, and the monitoring tools used in these reactors. Fusion-based nuclear energy will require superior materials to withstand extremely high temperatures, plasma exposure, radiation damage, and implanted gases. The advantages associated with these new fission and fusion technologies will be realized only through continued advancements in the fundamental science underpinning our knowledge of the physics and chemistry of nuclear systems gained via improved experimental and computational methods. In July 2022, the U.S. Department of Energy’s Office of Basic Energy Sciences—in coordination with the Offices of Nuclear Energy, Fusion Energy Sciences, and Advanced Scientific Computing Research—held a virtual roundtable titled “Foundational Science to Accelerate Nuclear Energy Innovation” to discuss the scientific and technical barriers for advanced nuclear energy systems. Five priority research opportunities were identified to address these scientific and technical challenges and to accelerate progress toward the realization of next-generation fusion and fission energy systems. The foundational science gaps inhibiting the advancement of nuclear energy technologies are identified and tackled in five priority research opportunities. These opportunities pave the way to accelerate the development and ultimately the adoption of new nuclear energy systems. They include the fundamental aspects of ion-electron interactions; novel properties of next-generation coolants and solvents; interfacial dynamics, not only in solids, but in other aspects of nuclear reactors; novel operando and in situ monitoring and sensing; and artificial intelligence to accelerate condensed phases discovery. Building on the foundation established by previous Basic Energy Sciences workshops, these opportunities encompass recent advances in fundamental knowledge and focus on the experimental and computational methods needed to resolve major technical challenges for nuclear energy technologies. Through developing fundamental scientific insight as well as pushing the frontiers of modeling complex systems and probing the operation of materials and chemical systems in extreme environments, research motivated by the priorities identified here will further develop the promise, potential, and utilization of nuclear energy for a clean energy future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Controlling Metal–Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps

Metal–organic framework (MOF) heterostructures exhibit unique properties beyond those of individual components, but their design requires an understanding of energetic and kinetic controls at MOF–substrate interfaces. Although the structural relationship has been widely used in heterostructure design, it overlooks the interplay between the organic ligand and the substrate which controls the kinetics and energetics of growth of the final structure. In this study, we used zeolitic imidazolate frameworks (ZIF-8) on ZnO as a model system to evaluate this interplay via in situ monitoring and simulations. Our results demonstrate multiple roles of the 2-methyl-imidazole (2-MIM) ligand as “dissolution-promoter”, “step-pinner”, and “terrace-binder” on the ZnO (001) face and “dissolution-promoter” and “terrace-binder” on the ZnO (100) face. Through these multiple face-specific roles, 2-MIM modulates ZnO dissolution kinetics and, hence, the Zn 2+ release rate, tuning local supersaturations that dictating the characteristic ZIF-8 crystallization kinetics on different substrate faces. The critical thickness for transition from 2D to 3D growth is dictated by competition between interfacial and strain energies. The atomic-scale mechanism of the coupled substrate dissolution and MOF growth, mediated by selective linker–substrate binding, furnishes a new synthesis pathway for other complex heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗