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DOE OSTI2021

Measurement and modeling of proton-induced reactions on arsenic from 35 to 200 MeV

72 As is a promising positron emitter for diagnostic imaging that can be employed locally using a 72 Se generator. However, current reaction pathways to 72 Se have insufficient nuclear data for efficient production using regional 100–200 MeV high-intensity proton accelerators. In order to address this deficiency, stacked-target irradiations were performed at LBNL, LANL, and BNL to measure the production of the 72 Se/ 72 As positron emission tomography (PET) generator system via 75 As (p, x) between 35 and 200 MeV. This work provides the most well-characterized excitation function for 75 As ( p , 4 n ) 72 Se starting from threshold. Additional focus was given to report the first measurements of 75 As (p, x) 68 Ge and bolster an already robust production capability for the highly valuable 68 Ge/ 68 Ga PET generator. Thick target yield comparisons with prior established formation routes to both generators are made. In total, high-energy proton-induced cross sections are reported for 55 measured residual products from 75 As, nat Cu , and nat Ti targets, where the latter two materials were present as monitor foils. These results were compared with literature data as well as the default theoretical calculations of the nuclear model codes TALYS, COH, EMPIRE, and ALICE. Reaction modeling at these energies is typically unsatisfactory due to few prior published data and many interacting physics models. Therefore, a detailed assessment of the talys code was performed with simultaneous parameter adjustments applied according to a standardized procedure. Particular attention was paid to the formulation of the two-component exciton model in the transition between the compound and preequilibrium regions, with a linked investigation of level density models for nuclei off of stability and their impact on modeling predictive power. This paper merges experimental work and evaluation techniques for high-energy charged-particle isotope production in an extension to an earlier study of this kind.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

IceNet for FireBox - A Berkeley Warehouse-Scale Computer

Berkeley’s FireBox is a next-generation warehouse-scale computer (WSC) that utilizes the energy-efficiency and bandwidth density of integrated silicon-photonic interconnects to enable a new high-bandwidth and low-latency network fabric connecting thousands of compute nodes to petabytes of DRAM and Flash storage. The high bandwidth, low latency and high connectivity of FireBox’s WSC network fabric (IceNet) will enable dramatic improvements in the overall system energy efficiency enabling fine-grain power control on system resources (processors, links and memory/storage components). IceNet is a special 3-stage photonic Clos network architected to achieve ultra-low-latency connectivity between processor nodes and memory, drastically cutting down on the energy wasted in resource idling (processors and memory stalled due to pending network requests). This is achieved by integration of the first and last switch stages into processor/memory hub clients and by heavy over-provisioning of the high-radix middle switches (FlareSwitches). A key hardware component developed in this program is an active laser power management photonic integrated circuits called LightSpark. It interacts with the FlareSwitch and provides laser power to a subset of occupied switch ports, increasing the utilization of laser light in the photonic network by an order of magnitude. In addition to guiding the laser power where it is needed, the laser-power management module enables both wavelength and laser redundancy, significantly increasing the robustness of the system. The goal of the IceNet fabric is to enable communication between 1000s of processor nodes and PBs of memory/storage with <100ns latency, <10pJ/b wall-plug energy cost at multiple Pb/s of available connectivity bandwidth. These metrics represent two-orders of magnitude improvement with respect to the status of current data-center technology.

42 ENGINEERING↗

NASA NTRS2000

The Correlation Between Atmospheric Dust Deposition to the Surface Ocean and SeaWiFS Ocean Color: A Global Satellite-Based Analysis

Since the atmospheric deposition of iron has been linked to primary productivity in various oceanic regions, we have conducted an objective study of the correlation of dust deposition and satellite remotely sensed surface ocean chlorophyll concentrations. We present a global analysis of the correlation between atmospheric dust deposition derived from a satellite-based 3-D atmospheric transport model and SeaWiFs estimates of ocean color. We use the monthly mean dust deposition fields of Ginoux et al. which are based on a global model of dust generation and transport. This model is driven by atmospheric circulation from the Data Assimilation Office (DAO) for the period 1995-1998. This global dust model is constrained by several satellite estimates of standard circulation characteristics. We then perform an analysis of the correlation between the dust deposition and the 1998 SeaWIFS ocean color data for each 2.0 deg x 2.5 deg lat/long grid point, for each month of the year. The results are surprisingly robust. The region between 40 S and 60 S has correlation coefficients from 0.6 to 0.95, statistically significant at the 0.05 level. There are swaths of high correlation at the edges of some major ocean current systems. We interpret these correlations as reflecting areas that have shear related turbulence bringing nitrogen and phosphorus from depth into the surface ocean, and the atmospheric supply of iron provides the limiting nutrient and the correlation between iron deposition and surface ocean chlorophyll is high. There is a region in the western North Pacific with high correlation, reflecting the input of Asian dust to that region. The southern hemisphere has an average correlation coefficient of 0.72 compared that in the northern hemisphere of 0.42 consistent with present conceptual models of where atmospheric iron deposition may play a role in surface ocean biogeochemical cycles. The spatial structure of the correlation fields will be discussed within the context of guiding the design of field programs.

Erickson, D. J., III↗

DOE OSTI2025

Fundamental Insights into Cathode Stability: Linking Compositional Tuning and Local Coordination in Complex Metal Oxides under Aqueous Transformations

Compositional tuning of complex metal oxides in Li-ion battery materials influences their performance as well as their end-of-life behavior, in particular, the tendency to release toxic metal cations in aqueous solution. We modeled ternary variants of a parent LiCoO 2 delafossite structure by varying the metal identity and relative amounts. This yielded ten model formulations of Li(A 4/6 B 1/6 C 1/6 )O 2 , where the material is enriched with the A metal and doped with B and C, with Ni, Mn, Co, Fe, Al, V, and Ti as constituent metals. To assess their stability in aqueous conditions, metal release energetics were calculated using a combination of Density Functional Theory calculations and thermodynamics. Metal release in ternary oxides is dictated by subtle variations in the coordination environment of the leaving group. To identify governing chemical features across diverse compositions with varying local coordination environments, we leverage random forest regression and descriptor importance analysis. A key result is that metal–oxygen orbital hybridization, quantified using a projected density-of-states-derived descriptor, H d/p , provides a physically grounded measure of interaction strength that governs metal release energetics. This refined perspective goes beyond conventional oxidation state considerations and offers more robust insights for materials science. Finally, we model defect surface-bound O 2 dimer formation as a proxy for reactive oxygen species (ROS) generation. The results show that Ni-rich compositions more readily stabilize spin-polarized O 2 dimers, corroborating experimental reports of an increased ROS-driven biological response. In conclusion, our results establish a compositional and electronic basis for metal release and surface oxygen reactivity that form a rationale for complex metal oxide design principles.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Predictive Model for Starlink Maritime Performance Using Multi-Horizon RandomForest

Low Earth orbit (LEO) satellite systems have become a crucial enabler of broadband access for maritime industries, where traditional networks are unavailable. However, the high mobility of LEO constellations and constantly changing weather conditions result in unpredictable link fluctuations, limiting the ability of maritime platforms to plan bandwidth usage proactively. To the best of our knowledge, no prior work has developed a short-term predictive model for maritime LEO connectivity using real experimental field measurements. This paper proposes a data-driven forecasting model that predicts future downlink throughput using multi-horizon RandomForest regression. The model is trained using real experimental coastal measurement data incorporating recent throughput history, network-layer indicators, and environmental variables. The proposed approach reduces mean absolute error by approximately 31% compared to a persistence baseline for 15-minute horizons. It maintains a measurable improvement at 30 minutes, despite increased stochasticity. These findings confirm that proactive bandwidth awareness is feasible on maritime platforms and can effectively support operational decisions such as adaptive streaming, routing, and resource scheduling. The performance gap between forecasting horizons also highlights the need for expanded offshore datasets to improve prediction robustness under harsher maritime environments.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2009

A USCLIVAR Project to Assess and Compare the Responses of Global Climate Models to Drought-Related SST Forcing Patterns: Overview and Results

The USCLI VAR working group on drought recently initiated a series of global climate model simulations forced with idealized SST anomaly patterns, designed to address a number of uncertainties regarding the impact of SST forcing and the role of land-atmosphere feedbacks on regional drought. Specific questions that the runs are designed to address include: What are the mechanisms that maintain drought across the seasonal cycle and from one year to the next? What is the role of the leading patterns of SST variability, and what are the physical mechanisms linking the remote SST forcing to regional drought, including the role of land-atmosphere coupling? The runs were carried out with five different atmospheric general circulation models (AGCM5), and one coupled atmosphere-ocean model in which the model was continuously nudged to the imposed SST forcing. This paper provides an overview of the experiments and some initial results focusing on the responses to the leading patterns of annual mean SST variability consisting of a Pacific El Nino/Southern Oscillation (ENSO)-like pattern, a pattern that resembles the Atlantic Multi-decadal Oscillation (AMO), and a global trend pattern. One of the key findings is that all the AGCMs produce broadly similar (though different in detail) precipitation responses to the Pacific forcing pattern, with a cold Pacific leading to reduced precipitation and a warm Pacific leading to enhanced precipitation over most of the United States. While the response to the Atlantic pattern is less robust, there is general agreement among the models that the largest precipitation response over the U.S. tends to occur when the two oceans have anomalies of opposite sign. That is, a cold Pacific and warm Atlantic tend to produce the largest precipitation reductions, whereas a warm Pacific and cold Atlantic tend to produce the greatest precipitation enhancements. Further analysis of the response over the U.S. to the Pacific forcing highlights a number of noteworthy and to some extent unexpected results. These include a seasonal dependence of the precipitation response that is characterized by signal-to-noise ratios that peak in spring, and surface temperature signal-to-noise ratios that are both lower and show less agreement among the models than those found for the precipitation response. Another interesting result concerns what appears to be a substantially different character in the surface temperature response over the U.S. to the Pacific forcing by the only model examined here that was developed for use in numerical weather prediction. The response to the positive SST trend forcing pattern is an overall surface warming over the world's land areas with substantial regional variations that are in part reproduced in runs forced with a globally uniform SST trend forcing. The precipitation response to the trend forcing is weak in all the models.

Schubert, Siegfried↗

DOE OSTI2023

Co-regulation of water and energy in the spatial heterogeneity of drought resistance and resilience

Vegetation resistance and resilience to drought are linked to the stability of terrestrial ecosystems under climate change. However, the factors driving the spatial heterogeneity in drought resistance and resilience remain poorly understood. In the study, we utilized multiple satellite-derived vegetation indices to calculate and analyze changes in drought resistance and resilience across various biomes worldwide. Results indicated that drought resistance showed a significant increase with the increase in water availability, but no significant relationship was observed between drought resistance and energy. In contrast, drought resilience exhibited a significant increase with an increase in energy rather than in water. Furthermore, a negative correlation was observed between drought resistance and resilience across different biomes worldwide, indicating a trade-off between resistance and resilience. However, the strength of the negative correlation varied based on water and energy conditions. These findings provide compelling evidence that water and energy co-regulated the spatial heterogeneity in drought resistance and resilience across the globe. The robust linear relationship between drought resistance and resilience and available water and energy demonstrated in our study is critical to accurately predicting and assessing the impact of climate change on vegetation growth and terrestrial carbon cycling in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Nondestructive Photo-Cross-Linking of Microphase-Separated Diblock Polymers through Coumarin Dimerization

The effect of long-wavelength ultraviolet photocrosslinking on microphase-separated coumarin-containing block polymers was studied by photo-rheometry and small-angle X-ray scattering. This model system consisted of three photocrosslinkable diblock polymers of poly(methoxyethyl acrylate)-b-poly(hexyl methacrylate-co-coumarin methacrylate) with different volume fractions of the crosslinkable coumarin-containing block, which microphase separated into lamellar and cylindrical morphologies. All polymers stiffened upon exposure to 365 nm light, with much greater relative increases in moduli recorded for lamellae-forming polymers (ca. 3200% increase) compared to the cylinder-forming polymer (ca. 550% increase). Disordering transitions that were evident in uncrosslinked samples were no longer observed after crosslinking in the ordered state, and domain sizes were found to remain stable to heating. The photocrosslinking reaction only proceeded under active irradiation, indicating a high degree of spatiotemporal control over curing in this system. Finally, at constant concentration of couamarin within the crosslinkable block, the cure rate was largely independent of polymer composition, suggesting a constant local concentration of coumarin moieties within the segregated crosslinkable domains. Lastly, these findings establish a set of specific structure-property relationships governing the phase-selective photocrosslinking of diblock polymers that can guide the design of robust nanostructured materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Modest set of simulations of local-type primordial non-Gaussianity in the DESI era

A measurement of a primordial non-Gaussianity (PNG) signal through late- or early-Universe probes has the potential to transform our understanding of the physics of the primordial Universe. While large-scale structure observables in principle contain vital information, interpreting these measurements is challenging due to poorly understood astrophysical effects. Luckily, N-body simulations, such as the abacuspng set presented in this study, consisting of 9 boxes, each of size L box = 2 Gpc/h and particle mass of 1.01 × 10 10 M ⊙ /h, provide a viable path forward. As validation, we find good agreement between the simulations and our expectations from one-loop perturbation theory (PT) and the "separate universe" method for the matter bispectrum, matter power spectrum and the halo bias parameter associated with PNG, b φ . As a science application, here we investigate the link between halo assembly bias and b φ for halo properties known to play a vital role in accurately predicting galaxy clustering: concentration, shear (environment), and accretion rate. We find a strong response for all three parameters, suggesting that the connection between b φ and the assembly history of halos needs to be taken into account by future PNG analyses. We further perform the first study of the b φ parameter from fits to early DESI data of the luminous red galaxy (LRG) and quasistellar object (QSO) samples and comment on the effect on f NL constraints for the allowed galaxy-halo models (note that σ[f NL ]∝ $\frac{σ[b_φ]}{b_φ}$). We find that the error on f NL is 15, 8, 7 for the LRGs at z = 0.5 and z = 0.8 and QSOs at z = 1.4, respectively, suggesting that a thorough understanding of galaxy assembly bias is warranted so as to perform robust high-precision analysis of local-type PNG with future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2001

Enabling Advanced Automation in Spacecraft Operations with the Spacecraft Emergency Response System

True autonomy is the Holy Grail of spacecraft mission operations. The goal of launching a satellite and letting it manage itself throughout its useful life is a worthy one. With true autonomy, the cost of mission operations would be reduced to a negligible amount. Under full autonomy, any problems (no matter the severity or type) that may arise with the spacecraft would be handled without any human intervention via some combination of smart sensors, on-board intelligence, and/or smart automated ground system. Until the day that complete autonomy is practical and affordable to deploy, incremental steps of deploying ever-increasing levels of automation (computerization of once manual tasks) on the ground and on the spacecraft are gradually decreasing the cost of mission operations. For example, NASA's Goddard Space Flight Center (NASA-GSFC) has been flying spacecraft with low cost operations for several years. NASA-GSFC's SMEX (Small Explorer) and MIDEX (Middle Explorer) missions have effectively deployed significant amounts of automation to enable the missions to fly predominately in 'light-out' mode. Under light-out operations the ground system is run without human intervention. Various tools perform many of the tasks previously performed by the human operators. One of the major issues in reducing human staff in favor of automation is the perceived increased in risk of losing data, or even losing a spacecraft, because of anomalous conditions that may occur when there is no one in the control center. When things go wrong, missions deploying advanced automation need to be sure that anomalous conditions are detected and that key personal are notified in a timely manner so that on-call team members can react to those conditions. To ensure the health and safety of its lights-out missions, NASA-GSFC's Advanced Automation and Autonomy branch (Code 588) developed the Spacecraft Emergency Response System (SERS). The SERS is a Web-based collaborative environment that enables secure distributed fault and resource management. The SERS incorporates the use of intelligent agents, threaded discussions, workflow, database connectivity, and links to a variety of communications devices (e.g., two-way paging, PDA's, and Internet phones) via commercial gateways. When the SERS detects a problem, it notifies on-call team members, who then can remotely take any necessary actions to resolve the anomalies.The SERS goes well beyond a simple '911' system that sends out an error code to everyone with a pager. Instead, SERS' software agents send detailed data (i.e., notifications) to the most appropriate team members based on the type and severity of the anomaly and the skills of the on-call team members. The SERS also allows the team members to respond to the notifications from their wireless devices. This unique capability ensures rapid response since the team members no longer have to go to a PC or the control center for every anomalous event. Most importantly, the SERS enables safe experimentation with various techniques for increasing levels of automation, leading to robust autonomy. For the MIDEX missions at NASA GSFC, the SERS is used to provide 'human-in-the-loop' automation. During lights-out operations, as greater control is given to the MIDEX automated systems, the SERS can be configured to page remote personnel and keep them informed regarding actions taking place in the control center. Remote off-duty operators can even be given the option of enabling or inhibiting a specific automated response in near real time via their two-way pagers. The SERS facilitates insertion of new technology to increase automation, while maintaining the safety and security of mission resources. This paper will focus on SERS' overall functionality and how SERS has been designed to handle the monitoring and emergency response for missions with varying levels of automation. The paper will also convey some of the key lessons learned from SERS' deployment across of variety of missions, highlighting this incremental approach to achieving 'robust autonomy'.

Breed, Julie↗

NASA NTRS2005

The QBO as Potential Amplifier and Conduit to Lower Altitudes of Solar Cycle Influence

The solar cycle (SC) effect in the lower atmosphere has been linked observationally to the Quasi-biennial Oscillation (QBO), which is generated primarily by small-scale gravity waves. Salby and Callaghan analyzed the QBO observations covering more than 40 years and found that it contains a relatively large SC signature at 20 km. Following up on a 2D study with our Numerical Spectral Model (NSM), we discuss here a 3D study in which we simulated the QBO under the influence of the SC. For a SC period of 10 years, the amplitude of the relative variations of radiative forcing is taken to vary from 0.2% at the surface to 2% at 50 km to 20% at 100 km and above. This model produces in the lower stratosphere a relatively large modulation of the QBO, which appears to be related to the SC and is in qualitative agreement with the observations. Further studies are needed, (1) to determine whether the effect is real and the results are robust and (2) to explore the mechanism(s) that may amplify the SC effect. Quasi-decadal oscillations, generated internally by the QBO interacting with the seasonal cycles, may interfere with or aid the SC effect.

Mayr, Hans G.↗

DOE OSTI2026

Cross-sectoral impact of emerging technologies on U.S. manufacturing resilience and competitiveness

Introducing new technologies in one energy-intensive industry can affect how other industries operate and stay resilient, yet these cross-sector interactions are often underappreciated in conventional technology roadmaps. In practice, industrial systems do not evolve in isolation. They are linked through shared upstream and downstream dependencies, such as electricity and fuel supply, critical materials, transportation networks, and enabling infrastructure. As a result, large-scale technology deployment in one sector can reshape resource availability, infrastructure demand, and operational risk in others. These interdependencies mean that technology deployment decisions in one sector can create unintended bottlenecks or cascading benefits in others. Here, this article argues that a cross-sector, system-of-systems perspective is essential for evaluating and scaling emerging technologies in energy-intensive industries. By framing industrial transformation as an interconnected systems challenge rather than a set of isolated sectoral decisions, the study highlights how interdependence shapes technology feasibility, adoption pathways, and resilience outcomes. The article illustrates how cross-sector linkages can amplify both risks and benefits, and it emphasizes the importance of integrated planning approaches that account for shared dependencies, cascading impacts, and co-optimization opportunities. Adopting this broader perspective can support more robust technology roadmaps, improve strategic coordination across industries, and strengthen the long-term resilience of the industrial sector as a whole.

Nain, Preeti [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2026

Regression Analysis with the Directed Infusion of Data

Integrating artificial intelligence and machine learning tools into industry necessitates large-scale collaborative efforts that ensure the robust and accurate execution of downstream analytics such as time series prediction, uncertainty quantification, grid optimization, and condition monitoring. However, concerns related to data privacy pervade the nuclear industry due to the proprietary nature of its data and the possibility of data leakage. Legacy techniques such as encryption often require the explicit transmission of data to trustworthy parties, thereby inviting data leakage concerns. The ideal collaboration scenario avoids the explicit dissemination of data/code while maintaining experimental fidelity, which is currently accomplished using various techniques such as trusted execution environments, homomorphic encryption, differential privacy, and multimatrix masking. These techniques, however, often necessitate a trade-off between trust, efficiency, and utility. This article extends a previously proposed technique called the directed infusion of data (DIOD) that ensures data privacy, allows for scalable obfuscation, and combats the risk of data leakage without compromising utility. The experiments discussed in this article examine a regression-type scenario using DIOD with the goal of preserving the inferential link between two variables. Using the point-kinetics equations, regression experiments compare the performance of a model trained using the original data to that of a model trained using the obfuscated data, which produced identical results. Our claim is further strengthened by an information theoretic proof and experiment, which showed that the inferential content between variables remains the same after obfuscation, thereby avoiding the required communication of the proprietary data.

47 - OTHER INSTRUMENTATION↗

NASA NTRS1995

Biennial oscillation associated with the East Asian summer monsoon and tropical sea surface temperatures

In this paper, the interannual variability of the East Asian summer monsoon (EASM) rainfall and the tropical sea surface temperature (SST) have been studied. It is found that the EASM rainfall prossesses a strong biennial signal, which is particularly pronounced over the southeast China. For the SST, the biennial oscillation is the second most significant quasi-periodic signal over the entire tropical Indian and Pacific Oceans. Results indicate that the biennial variations in the SST and EASM rainfall are closely linked. The SST pattern which is best correlated with EASM rainfall appears in the form of a double see-saw with quasi-stationary centers of action over the Indian Ocean, the Asian monsoon region and the eastern Pacific. The most pronounced SST signals are found in the equatorial eastern Pacific and Indian Ocean about two seasons preceding and following the EASM rainfall. Evidence is presented suggesting that the biennial variability of the EASM rainfall is phase-locked to a global scale biennial oscillation involving the interplay of the Asian monsoon, the Hadley and Walker circulations, and basin wide fluctuations in SST. In particular, the eastward propagation of zonal wind anomalies from the Indian Ocean to the western Pacific, which regulates the moisture fluxes from the western Pacific to the East Asian region, appears to be a key component of the biennial fluctuation associated with EASM rainfall. Results suggest that the relationship between the Asian monsoon and tropical SST is more robust in the biennial that the El Nino/Southern Oscillation (ENSO) time scale, hence raising the possibility that the biennial oscillation may be more fundamentally related to monsoon-ocean-atmosphere interaction than ENSO itself.

Shen, Suhung↗

DOE OSTI2025

When can we detect lianas from space? Toward a mechanistic understanding of liana‐infested forest optics

Abstract Lianas, woody vines acting as structural parasites of trees, have profound effects on the composition and structure of tropical forests, impacting tree growth, mortality, and forest succession. Remote sensing could offer a powerful tool for quantifying the scale of liana infestation, provided the availability of robust detection methods. We analyze the consistency and global geographic specificity of spectral signals—reflectance across wavelengths—from liana‐infested tree crowns and forest stands, examining the underlying mechanisms of these signals. We compiled a uniquely comprehensive database, including leaf reflectance spectra from 5424 leaves, fine‐scale airborne reflectance data from 999 liana‐infested canopies, and coarse‐scale satellite reflectance data covering 775 ha of liana‐infested forest stands. To unravel the mechanisms of the liana spectral signal, we applied mechanistic radiative transfer models across scales, establishing a synthesis of the relative importance of different mechanisms, which we corroborate with field data on liana leaf chemistry and canopy structure. We find a consistent liana spectral signal at canopy and stand scales across globally distributed sites. This signature mainly arises at the canopy level due to direct effects of more horizontal leaf angles, resulting in a larger projected leaf area, and indirect effects from increased light scattering in the near and short‐wave infrared regions, linked to lianas' less costly leaf construction compared with trees on average. The existence of a consistent global spectral signal for lianas suggests that large‐scale quantification of liana infestation is feasible. However, because the traits responsible for the liana canopy‐reflectance signal are not exclusive to lianas, accurate large‐scale detection requires rigorously validated remote sensing methods. Our models highlight challenges in automated detection, such as potential misidentification due to leaf phenology, tree life history, topography, and climate, especially where the scale of liana infestation is less than a single remote sensing pixel. The observed cross‐site patterns also prompt ecological questions about lianas' adaptive similarities in optical traits across environments, indicating possible convergent evolution due to shared constraints on leaf biochemical and structural traits.

Environmental Sciences & Ecology↗

NASA NTRS2004

Simplifying CEA through Excel, VBA, and Subeq

Many people use compound equilibrium programs for very different reasons, varying from refrigerators to light bulbs to rockets. A commonly used equilibrium program is CEA. CEA can take various inputs such as pressure, temperature, and volume along with numerous reactants and run them through equilibrium equations to obtain valuable output information, including products formed and their relative amounts. A little over a year ago, Bonnie McBride created the program subeq with the goal to simplify the calling of CEA. Subeq was also designed to be called by other programs, including Excel, through the use of Visual Basic for Applications (VBA). The largest advantage of using Excel is that it allows the user to input the information in a colorful and user-friendly environment while allowing VBA to run subeq, which is in the form of a FORTRAN DLL (Dynamic Link Library). Calling subeq in this form makes it much faster than if it were converted to VBA. Since subeq requires such large lists of reactant and product names, all of which can't be passed in as an array, subeq had to be changed to accept very long strings of reactants and products. To pass this string and adjust the transfer of input and output parameters, the subeq DLL had to be changed. One program that does this is Compaq Visual FORTRAN, which allows DLLs to be edited, debugged, and compiled. Compaq Visual FORTRAN uses FORTRAN 90/95, which has additional features to that of FORTRAN 77. My goals this summer include finishing up the excel spreadsheet of subeq, which I started last summer, and putting it on the Internet so that others can use it without having to download my spreadsheet. To finish up the spreadsheet I will need to work on debugging current options and problems. I will also work on making it as robust as possible, so that all errors that may arise will be clearly communicated to the user. New features will be added old ones will be changed as I receive comments from people using the spreadsheet. To implement this onto the Internet, I will need to develop an XML input/output format and learn how to write HTML.

Foster, Ryan↗

DOE OSTI2024

Denoising diffusion probabilistic models for generative alloy design

Inverse material design is an extremely challenging optimization task made difficult by, in part, the highly nonlinear relationship linking performance with composition. Quantitative approaches have improved significantly owing to advances in high throughput experimentation and computational thermodynamics. However, existing physics-based tools are mostly forward models; input a chemistry and obtain a prediction. More recently the materials community has leveraged advances in the machine learning community to establish novel inverse design frameworks. Very recently denoising diffusion probabilistic models have been shown to be extremely powerful generators producing synthetic data of various modalities e.g. images, text, audio, tables, etc.. In this work a novel framework for alloy design and optimization is proposed leveraging these class of models. Five key generative tasks are demonstrated (1) unconditional generation (2) composition conditioned generation (3) property conditioned generation (4) multi-feedstock conditioned generation and (5) generative optimization. These methods were tested on three case studies: high entropy alloy design, superalloy binder jet additive manufacturing, and in-situ dual-feedstock wire-arc additive manufacturing. Results indicate that the established models are extremely flexible, expressive, and robust. The architecture’s flexibility and training procedure empower the model to learn complex intra-compositional and composition-property relationships. Furthermore, the probabilistic nature of these models makes them well suited for addressing solution non-uniqueness and tackling uncertainty quantification tasks. While the fidelity and quantity of the underlying training data is paramount, we envision that future alloy design frameworks will make extensive use of these kinds of machine learning models as “search” tools bolstering the utility of experimental and computational approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Digital Twin Model for Advanced Manufacture of a Rotating Detonation Engine Injector

A digital twin material model (DTMM) of an additive manufacturing (AM) process was created to advance the state of the art in rotating detonation engine (RDE) injector design. Current RDE injectors are designed with large pressure drops, enabling a stable and repeatable combustion process. However, this comes at the cost of system efficiency. For the technology to transition to commercial fossil-based power generation, it is important to develop injectors with reduced flow losses. Low-loss injectors are difficult to design and manufacture with conventional manufacturing techniques. AM enables new design options, but the AM manufacturing process must be thoroughly understood to result in a robust design. A DTMM provides the necessary insight by defining the cause-effect relationships between process parameters, microstructure features, and properties. Therefore, a DTMM to support the design and manufacturing process was developed and applied to the design of a new additively manufactured low-loss injector. The injector combustion behavior was characterized through hot-fire tests, and mechanical performance was compared to the DTMM predictions. The two project goals were the successful development of the DTMM and the demonstration of an improved RDE injector design. The RDE injector design and DTMM developments occurred on parallel but dependent paths. The injector was designed to reduce pressure drop by increasing the cross-sectional flow area ratio between the injector air passages and the combustor annulus. This resulted in less structural material, raising the concern that thin members would be susceptible to high-cycle fatigue (HCF) under the periodic loading inherent to an RDE. It was most important for the DTMM to predict behavior in these features; therefore, the injector design concept guided the material thicknesses used in fatigue tests. The DTMM development started by manufacturing a series of coupons over the range of possible AM process variations. A design-of-experiment approach was used to select which process variable combinations gave the most efficient coverage relevant to the injector design space. The microstructure in each of these coupons was characterized, and then computational methods were used to create a numerical model of the correlation between process variables and microstructure. Next, a set of HCF samples were tested to calibrate existing models that map microstructure to HCF performance. Together, these two links formed the DTMM that calculates HCF behavior from AM process variables. Two injector prototypes were additively manufactured. The first injector design strategy aggressively pursued low-loss performance by substantially increasing the oxidizer flow area. The combination of manufacturing lead times and the fatigue testing schedule meant that the DTMM was not available when building this first prototype. Therefore, its process parameters were chosen based on a manual review of the available coupon data. This prototype was built successfully and evaluated in 58 combustion tests. Sustained detonation was achieved with remarkably reduced pressure loss, and some tests even displayed pressure loss characteristics similar to conventional gas turbine combustors. This achieved the project goal of improving RDE injector design. The second injector was manufactured according to the optimized parameters predicted by the DTMM. The flow area modifications of this injector were less aggressive than the first injector since demonstrating low pressure loss was not an objective of the second hot-fire test series. Rather, the test objective was to cause high cycle fatigue failure in the part due to periodic loading from the rotating detonation wave. The observed number of cycles to failure was to be compared to the number predicted by the DTMM and thereby assess the utility of the DTMM in component design. However, the required level of vibration was not obtained during combustion. Therefore, high cycle fatigue was not experienced in the hot-fire tests of the second injector. Fatigue data was obtained by further testing the second injector in a conventional HCF test apparatus. The injector demonstrated HCF strength above the DTMM prediction. In fact, it did not fail and testing was only discontinued due to reaching the end of the period of performance. This points to some success in the project’s primary goal of successfully developing and applying the DTMM to a component design. Implementing the DTMM recommendations for optimal processing parameters led to a part with acceptable properties. The DTMM was also shown to be an efficient correlator of data and to provide insight into the relationship between process settings, microstructure, and property performance. However, the failure of the DTMM prediction to match the experimental result of the injector fatigue test also points to the need to include significantly more data in the model development. In this project, coupons made with identical processing parameters exhibited drastically different properties from each other and from the injector part, which clearly influences the accuracy of a model that predicts performance based on parameters. Uncertainties in the build process must be quantified to develop more robust models. A denser and broader matrix of coupon process and geometry variations, several repeated builds of every point, more in-situ build process measurements, and direct observation of tensile and HCF sample microstructure (as opposed to separate microstructure specimens) are recommendations to improve future AM modeling efforts.

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