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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Aqueous titanium redox flow batteries—State-of-the-art and future potential

Market-driven deployment of inexpensive (but intermittent) renewable energy sources, such as wind and solar, in the electric power grid necessitates grid-stabilization through energy storage systems Redox flow batteries (RFBs), with their rated power and energy decoupled (resulting in a sub-linear scaling of cost), are an inexpensive solution for the efficient electrochemical storage of large amounts of electrical energy. Titanium-based RFBs, first developed by NASA in the 1970s, are an interesting albeit less examined chemistry and are the focus of the present review. Ti, constituting 0.6% of the Earth’s crust and an ingredient in inexpensive white paints, is amongst the few elements (V and Mn being some others) which exhibit multiple soluble oxidation states in aqueous electrolytes. Further, the very high (approaching 10 M) solubility of Ti in low pH solutions suggests the possibility of developing exceptionally high energy density aqueous Redox Flow Batteries systems. With these advantages in mind, we present the state-of the-art in Ti-RFBs with a focus on Ti/Mn, Ti/Fe and Ti/Ce couples and systems that use Ti as an additive (such as Ti/V/Mn). The inherent advantages of inexpensive Ti actives and relatively high energy density is contrasted with potential side-reactions resulting in reduced energy efficiency. Technological pathways are presented with a view to overcoming critical bottlenecks and a vision is presented for the future development of Ti-RFBs.

25 ENERGY STORAGE↗
DOE OSTI2021

Differential Organic Carbon Mineralization Responses to Soil Moisture in Three Different Soil Orders Under Mixed Forested System

Soil microbial respiration is one of the largest sources of carbon (C) emissions to the atmosphere in terrestrial ecosystems, which is strongly dependent on multiple environmental variables including soil moisture. Soil moisture content is strongly dependent on soil texture, and the combined effects of texture and moisture on microbial respiration are complex and less explored. Therefore, this study examines the effects of soil moisture on the mineralization of soil organic C Soil organic carbon in three different soils, Ultisol, Alfisol and Vertisol, collected from mixed forests of Georgia, Missouri, and Texas, United States , respectively. A laboratory microcosm experiment was conducted for 90 days under different moisture regimes. Soil respiration was measured weekly, and destructive harvests were conducted at 1, 15, 60, and 90 days after incubation to determine extractable organic C (EOC), phospholipid fatty acid based microbial community, and C-acquiring hydrolytic extracellular enzyme activities (EEA). The highest cumulative respiration in Ultisol was observed at 50% water holding capacity (WHC), in Alfisol at 100% water holding capacity, and in Vertisol at 175% WHC. The trends in Extractable Organic Carbon were opposite to that of cumulative microbial respiration as the moisture levels showing the highest respiration showed the lowest EOC concentration in all soil types. Also, extracellular enzyme activities increased with increase in soil moisture in all soils, however, respiration and EEA showed a decoupled relationship in Ultisol and Alfisol soils. Soil moisture differences did not influence microbial community composition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

End-to-end deep learning pipeline for real-time Bragg peak segmentation: from training to large-scale deployment

X-ray crystallography reconstruction, which transforms discrete X-ray diffraction patterns into three-dimensional molecular structures, relies critically on accurate Bragg peak finding for structure determination. As X-ray free electron laser (XFEL) facilities advance toward MHz data rates (1 million images per second), traditional peak finding algorithms that require manual parameter tuning or exhaustive grid searches across multiple experiments become increasingly impractical. While deep learning approaches offer promising solutions, their deployment in high-throughput environments presents significant challenges in automated dataset labeling, model scalability, edge deployment efficiency, and distributed inference capabilities. We present an end-to-end deep learning pipeline with three key components: (1) a data engine that combines traditional algorithms with our peak matching algorithm to generate high-quality training data at scale, (2) a modular architecture that scales from a few million to hundreds of million parameters, enabling us to train large expert-level models offline while deploying smaller, distilled models at the edge, and (3) a decoupled producer-consumer architecture that separates specialized data source layer from model inference, enabling flexible deployment across diverse computing environments. Using this integrated approach, our pipeline achieves accuracy comparable to traditional methods tuned by human experts while eliminating the need for experiment-specific parameter tuning. Although current throughput requires optimization for MHz facilities, our system's scalable architecture and demonstrated model compression capabilities provide a foundation for future high-throughput XFEL deployments.

Wang, Cong↗
DOE OSTI2023

Coordination and divergence in community assembly processes across co-occurring microbial groups separated by cell size

Setting the pace of life and constraining the role of members in food webs, body size can affect the structure and dynamics of communities across multiple scales of biological organization (e.g., from the individual to the ecosystem). However, its effects on shaping microbial communities, as well as underlying assembly processes, remain poorly known. Here, we analyzed microbial diversity in the largest urban lake in China and disentangled the ecological processes governing microbial eukaryotes and prokaryotes using 16S and 18S amplicon sequencing. We found that pico/nano-eukaryotes (0.22–20 μm) and micro-eukaryotes (20–200 μm) showed significant differences in terms of both community composition and assembly processes even though they were characterized by similar phylotype diversity. We also found scale dependencies whereby micro-eukaryotes were strongly governed by environmental selection at the local scale and dispersal limitation at the regional scale. Interestingly, it was the micro-eukaryotes, rather than the pico/nano-eukaryotes, that shared similar distribution and community assembly patterns with the prokaryotes. This indicated that assembly processes of eukaryotes may be coupled or decoupled from prokaryotes’ assembly processes based on eukaryote cell size. While the results support the important influence of cell size, there may be other factors leading to different levels of assembly process coupling across size classes. Additional studies are needed to quantitatively parse the influence of cell size versus other factors as drivers of coordinated and divergent community assembly processes across microbial groups. Regardless of the governing mechanisms, our results show that there are clear patterns in how assembly processes are coupled across sub-communities defined by cell size. These size-structured patterns could be used to help predict shifts in microbial food webs in response to future disturbance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

An Optimal Power Control Strategy for Grid-Following Inverters in a Synchronous Frame

This work proposes a power control strategy based on the linear quadratic regulator with optimal reference tracking (LQR-ORT) for a three-phase inverter-based generator (IBG) using an LCL filter. The use of an LQR-ORT controller increases robustness margins and reduces the quadratic value of the power error and control inputs during transient response. A model in a synchronous reference frame that integrates power sharing and voltage–current (V–I) dynamics is also proposed. This model allows for analyzing closed-loop eigenvalue location and robustness margins. The proposed controller was compared against a classical droop approach using proportional-resonant controllers for the inner loops. Mathematical analysis and hardware-in-the-loop (HIL) experiments under variations in the LCL filter components demonstrate fulfillment of robustness and performance bounds of the LQR-ORT controller. Experimental results demonstrate accuracy of the proposed model and the effectiveness of the LQR-ORT controller in improving transient response, robustness, and power decoupling.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Ab Initio Study of the Effect of Mono-Vacancies on the Metastability of Ga-Stabilized δ-Pu

Most experimental studies on metallic Pu are on the room temperature monoclinic α-phase or the fcc Ga stabilized δ-phase. Stabilized δ-phase Pu-Ga alloys are metastable and exhibit a martensitic phase transformation to α’-phase at low temperatures, or applied shear, with concentrations lower than three atomic percent Ga. By using first principles, we explore the metastability of δ-phase by investigating the structural and electronic behavior induced by Ga alloying and by a mono-vacancy point defect. We find that a site substitutional Ga induces a tetragonal distortion in the lattice affected by hybridization of Ga 4p and Pu 6d states. With the addition of a mono-vacancy, a monoclinic or tetragonal distortion forms locally (dependent on its distance from Ga), and decoupling of the Pu 5f and 6d states and broadening of the 6d states occurs. This response enables hybridization of Pu 6d with the Ga 4p states affecting the mono-vacancy formation energy. Thus, stabilization of the fcc lattice correlates with hybridization of Pu 6d states with Ga 4p states, and this becomes more evident in the presence of a mono-vacancy.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

An Optimized H5 Hysteresis Current Control with Clamped Diodes in Transformer-Less Grid-PV Inverter

With the rise of renewable energy penetration in the grid, photovoltaic (PV) panels are connected to the grid via inverters to supply solar energy. Transformer-less grid-tied PV inverters are gaining popularity because of their improved efficiency, reduced size, and lower costs. However, they can induce a path for leakage currents between the PV and the grid due to the absence of galvanic isolation. This leads to serious electromagnetic interference, loss in efficiency, and safety concerns. The leakage current is primarily influenced by the nature of the common mode voltage (CMV), which is determined by the switching techniques of the inverter. In this paper, a novel inverter topology of Hysteresis Controlled H5 with Two Clamping Diodes (HCH5-D2) is derived. The HCH5-D2 topology helps decouple the AC part (Grid) and DC part (PV) during the freewheeling period to make the CMV constant, thereby reducing the leakage current. Additionally, the extra diodes help reduce voltage spikes generated during the freewheeling period and maintain the CMV at a constant value. Finally, a 2.2 kW grid-connected single-phase HCH5-D2 PV inverter system’s MATLAB simulation is presented, showing better results compared to a traditional H4 inverter.

42 ENGINEERING↗
DOE OSTI2022

Control of a Three-Phase Grid-Connected Voltage-Sourced Converter Using Long Short-Term Memory Networks

With the rise of inverter-based resources (IBRs) within the power system, the control of grid-connected converters (GCCs) has become pertinent due to the fact they interface IBRs to the grid. The conventional method of control for a GCC such as the voltage-sourced converter (VSC) is through a decoupled control loop in the synchronous reference frame. However, this model-based control method is sensitive to parameter changes causing deterioration in controller performance. Data-driven approaches such as machine learning can be utilized to design controllers that are capable of operating GCCs in various system conditions. This work explores a deep learning-based control method for a three-phase grid-connected VSC, specifically utilizing a long short-term memory (LSTM) network for robust control. Simulations of a conventional controlled VSC are conducted using Simulink to collect data for training the LSTM-based controller. The LSTM model is built and trained using the Keras and TensorFlow libraries in Python and tested in Simulink. The performance of the LSTM-based controller is evaluated under different case studies and compared to the conventional method of control. Simulation results demonstrate the effectiveness of this approach by outperforming the conventional controller and maintaining stability under different system parameter changes.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

PowerModel-AI: A First On-the-Fly Machine-Learning Predictor for AC Power Flow Solutions

The real-time creation of machine-learning models via active or on-the-fly learning has attracted considerable interest across various scientific and engineering disciplines. These algorithms enable machines to build models autonomously while remaining operational. Through a series of query strategies, the machine can evaluate whether newly encountered data fall outside the scope of the existing training set. In this study, we introduce PowerModel-AI, an end-to-end machine learning software designed to accurately predict AC power flow solutions. We present detailed justifications for our model design choices and demonstrate that selecting the right input features effectively captures load flow decoupling inherent in power flow equations. Our approach incorporates on-the-fly learning, where power flow calculations are initiated only when the machine detects a need to improve the dataset in regions where the model’s suboptimal performance is based on specific criteria. Otherwise, the existing model is used for power flow predictions. This study includes analyses of five Texas A&M synthetic power grid cases, encompassing the 14-, 30-, 37-, 200-, and 500-bus systems. The training and test datasets were generated using PowerModels.jl, an open-source power flow solver/optimizer developed at Los Alamos National Laboratory, NM, USA.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Effect of Micro-Structural Dispersity of SiMo Ductile Iron on High Temperature Performance during Static Oxidation

High silicon and molybdenum (SiMo) ductile iron is commonly used for car exhaust systems, and its micro-structural dispersity depends on intrinsic parameters, which include alloy composition and inoculation efficiency, as well as extrinsic factors, such as casting wall thickness and molding material, which define cooling rate during solidification. Micro-structural dispersity is referred to as the degree of heterogeneity of sizes of structural constituencies within the microstructure. A variation in the micro-structural dispersity could impact the high temperature performance of SiMo ductile iron during static oxidation and transient thermo-mechanical loading conditions. In this study, static high temperature tests were performed on SiMo ductile iron solidified in a casting with varying wall thicknesses from 5 mm to 100 mm. The faster solidified specimens (taken from near chilled casting surfaces) had extremely high micro-structural dispersity as compared to the thicker section samples. After thermal exposure, each of the samples were characterized using 2D sections and 3D µCT images, and the results indicated an order of magnitude difference in graphite phase dispersity. The surface degradation was quantified after static oxidation experiments were implemented at temperature intervals between 650 °C and 800 °C. Non-destructive µCT 3D analysis and SEM/EDS were performed on cross sections and used to quantify the scale topology and structure. Carbon analysis was used to decouple the scale formation and decarburization phenomena that occurred within the samples. These methods enabled the quantification of the oxidation of the SiMo cast iron with different micro-structural dispersity levels after being exposed to high temperature static oxidation. Additionally, the complex material behavior during oxidation-assisted transient thermo-mechanical loading will be presented in a separate article.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Liquid Copper and Iron Production from Chalcopyrite, in the Absence of Oxygen

Clean energy infrastructure depends on chalcopyrite: the mineral that contains 70% of the world’s copper reserves, as well as a range of precious and critical metals. Smelting is the only commercially viable route to process chalcopyrite, where the oxygen-rich environment dictates the distribution of impurities and numerous upstream and downstream unit operations to manage noxious gases and by-products. However, unique opportunities to address urgent challenges faced by the copper industry arise by excluding oxygen and processing chalcopyrite in the native sulfide regime. Through electrochemical experiments and thermodynamic analysis, gaseous sulfur and electrochemical reduction in a molten sulfide electrolyte are shown to be effective levers to selectively extract the elements in chalcopyrite for the first time. We present a new process flow to supply the increasing demand for copper and byproduct metals using electricity and an inert anode, while decoupling metal production from fugitive gas emissions and oxidized by-products.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Four Isotope-Labeled Recombination Pathways of Ozone Formation

A theoretical approach is developed for the description of all possible recombination pathways in the ozone forming reaction, without neglecting any process a priori, and without decoupling the individual pathways one from another. These pathways become physically distinct when a rare isotope of oxygen is introduced, such as 18 O, which represents a sensitive probe of the ozone forming reaction. Each isotopologue of O 3 contains two types of physically distinct entrance channels and two types of physically distinct product wells, creating four recombination pathways. Calculations are done for singly and doubly substituted isotopologues of ozone, eight rate coefficients total. Two pathways for the formation of asymmetric ozone isotopomer exhibit rather different rate coefficients, indicating large isotope effect driven by ΔZPE-difference. Rate coefficient for the formation of symmetric isotopomer of ozone (third pathway) is found to be in between of those two, while the rate of insertion pathway is smaller by two orders of magnitude. These trends are in good agreement with experiments, for both singly and doubly substituted ozone. The total formation rates for asymmetric isotopomers are found to be somewhat larger than those for symmetric isotopomers, but not as much as in the experiment. Altogether, the distribution of lifetimes is found to be very similar for the metastable states in symmetric and asymmetric ozone isotopomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mechanochemical Synthesis of Sustainable Ternary and Quaternary Nanostructured Cu2SnS3, Cu2ZnSnS4, and Cu2ZnSnSe4 Chalcogenides for Thermoelectric Applications

Copper-based chalcogenides have emerged as promising thermoelectric materials due to their high thermoelectric performance, tunable transport properties, earth abundance and low toxicity. We have presented an overview of experimental results and first-principal calculations investigating the thermoelectric properties of various polymorphs of Cu2SnS3 (CTS), Cu2ZnSnS4 (CZTS), and Cu2ZnSnSe4 (CZTSe) synthesized by high-energy reactive mechanical alloying (ball milling). Of particular interest are the disordered polymorphs of these materials, which exhibit phonon-glass–electron-crystal behavior—a decoupling of electron and phonon transport properties. The interplay of cationic disorder and nanostructuring leads to ultra-low thermal conductivities while enhancing electronic transport. These beneficial transport properties are the consequence of a plethora of features, including trap states, anharmonicity, rattling, and conductive surface states, both topologically trivial and non-trivial. Based on experimental results and computational methods, this report aims to elucidate the details of the electronic and lattice transport properties, thereby confirming that the higher thermoelectric (TE) performance of disordered polymorphs is essentially due to their complex crystallographic structures. In addition, we have presented synchrotron X-ray diffraction (SR-XRD) measurements and ab initio molecular dynamics (AIMD) simulations of the root-mean-square displacement (RMSD) in these materials, confirming anharmonicity and bond inhomogeneity for disordered polymorphs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CT584 Is Not a Protective Vaccine Antigen against Respiratory Chlamydial Challenge in Mice

Background: Chlamydia trachomatis is the most prevalent bacterial sexually transmitted pathogen in humans worldwide. Since chlamydial infection is largely asymptomatic with the potential for serious complications, a preventative vaccine is likely the most viable long-term answer to this public health threat. Cell-free protein synthesis (CFPS) utilizes the cellular protein manufacturing machinery decoupled from the requirement for maintaining cellular viability, offering the potential for flexible, rapid, and decentralized production of recombinant protein vaccine antigens. Methods: Here, we use CFPS to produce the full-length putative chlamydial type three secretion system (T3SS) needle-tip protein, CT584, for evaluation as a vaccine antigen in mouse models. High-speed atomic force microscopy (HS-AFM) (RIBM, Tsukuba, Japan) imaging and computer simulations confirm that CFPS-produced CT584 retains a native-like structure prior to immunization. Female mice were primed with CT584 adjuvanted with CpG-1826 intranasally (i.n.) or CpG-1826 + Montanide ISA 720 intramuscularly (i.m.), followed four weeks later by an i.m. boost before respiratory challenge with 10 4 inclusion forming units (IFU) of Chlamydia muridarum. Results: Immunization with CT584 generated robust antibody responses but weak cell-mediated immunity and failed to protect against i.n. challenge as demonstrated by body weight loss, increased lung weights, and the presence of high numbers of IFUs in the lungs. Conclusion: While CT584 was not a protective vaccine candidate, the speed and flexibility with which CFPS can be used to produce other potential chlamydial antigens make it an attractive technique for antigen production.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2022

Light-Controlled Fermentations for Microbial Chemical and Protein Production

Microbial cell factories offer a sustainable alternative for producing chemicals and recombinant proteins from renewable feedstocks. However, overburdening a microorganism with genetic modifications can reduce host fitness and productivity. This problem can be overcome by using dynamic control: inducible expression of enzymes and pathways, typically using chemical- or nutrient-based additives, to balance cellular growth and production. Optogenetics offers a non-invasive, highly tunable, and reversible method of dynamically regulating gene expression. Here, we describe how to set up light-controlled fermentations of engineered Escherichia coli and Saccharomyces cerevisiae for the production of chemicals or recombinant proteins. We discuss how to apply light at selected times and dosages to decouple microbial growth and production for improved fermentation control and productivity, as well as the key optimization considerations for best results. Additionally, we describe how to implement light controls for lab-scale bioreactor experiments. As a result, these protocols facilitate the adoption of optogenetic controls in engineered microorganisms for improved fermentation performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Signatures of a Tidally Induced Spiral Arm at the Anticenter of the Milky Way and a Kinematically Extended Anticenter Stream Using DESI Data Release 2

Using the Dark Energy Spectroscopic Instrument (DESI) Milky Way Survey, we examine the six-dimensional space of the anticenter region of the Milky Way stellar disk (150° < Galactic longitude < 220°) using 61,883 main-sequence turnoff stars. We focus on two well-known stellar overdensities in the anticenter: the Monoceros Ring (MRi) and Anticenter Stream (ACS). We find that the MRi overdensity has kinematic signatures consistent with a tidally induced spiral arm, a type of dynamic spiral arm created by an interaction with a satellite galaxy, most likely the Sagittarius dwarf spheroidal galaxy (Sgr). We use the kinematics of the MRi to calculate the two most recent passage times of Sgr, finding 0.25 ± 0.09 Gyr and 1.10 ± 0.23 Gyr from the present day. We validate that the ACS is kinematically decoupled from the MRi because they are moving in opposite radial and vertical directions. We find that the kinematics associated with the ACS extends beyond our defined overdensity. The features we see in the ACS region are likely part of a broader distribution of stars with the same kinematic signature as detected in other places, like the vertical wave in the outer disk and phase spiral.

Lambert, Mika [University of California, Santa Cru↗
DOE OSTI2020

Dust Growth by Accretion of Molecules in Supersonic Interstellar Turbulence

We show that the growth rate of dust grains in cold molecular clouds is enhanced by the high degree of compressibility of a turbulent, dilute gas. By means of high-resolution (1024 3 ) numerical simulations, we confirm the theory that the spatial mean growth rate is proportional to the gas-density variance. This also results in broadening of the grain-size distribution (GSD) due to turbulence-induced variation of the grain-growth rate. We show, for the first time in a detailed numerical simulation of hydrodynamic turbulence, that the GSD evolves toward a shape that is a reflection of the gas-density distribution, regardless of the initial distribution. That is, in case of isothermal, rotationally forced turbulence, the GSD tends to be a lognormal distribution. We also show that in hypersonic turbulence, decoupling of gas and dust becomes important and that this leads to an even further accelerated grain growth.

79 ASTRONOMY AND ASTROPHYSICS↗