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

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Space shuttle with common fuel tank for liquid rocket booster and main engines (supertanker space shuttle)

An operation and schedule enhancement is shown that replaces the four-body cluster (Space Shuttle Orbiter (SSO), external tank, and two solid rocket boosters) with a simpler two-body cluster (SSO and liquid rocket booster/external tank). At staging velocity, the booster unit (liquid-fueled booster engines and vehicle support structure) is jettisoned while the remaining SSO and supertank continues on to orbit. The simpler two-bodied cluster reduces the processing and stack time until SSO mate from 57 days (for the solid rocket booster) to 20 days (for the liquid rocket booster). The areas in which liquid booster systems are superior to solid rocket boosters are discussed. Alternative and future generation vehicles are reviewed to reveal greater performance and operations enhancements with more modifications to the current methods of propulsion design philosophy, e.g., combined cycle engines, and concentric propellant tanks.

Thorpe, Douglas G.↗
DOE OSTI2021

Mixed matrix membranes for post-combustion carbon capture: From materials design to membrane engineering

Mixed matrix materials (MMMs) containing nanofillers dispersed in continuous polymer matrices have emerged as an exciting and versatile platform to develop membranes with superior CO 2 /N 2 separation performance for post-combustion carbon capture. Both polymers and nanofillers can be vertically designed and engineered to combine the advantages of excellent processability (derived from polymers) and strong size-sieving ability or/and significant permanent porosity (originated from nanofillers). However, the MMMs face major challenges, such as interfacial incompatibility, particle agglomeration, and poor thin-film formability. This report provides a comprehensive yet critical review of various polymers and nanofillers (such as metal-organic frameworks, covalent organic frameworks, and two-dimensional materials) with promising CO 2 /N 2 separation properties. We exhaustively describe strategies to improve interfacial compatibility, such as in situ syntheses of polymers and nanofillers and functionalization of both components to improve adhesion. Moreover, we highlight various approaches to engineer the MMMs into thin-film composite (TFC) membranes. The review reveals the structure/property relationship in these MMMs and outlines the challenges and opportunities to realize their potential for practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Standardized excitable elements for scalable engineering of far-from-equilibrium chemical networks

Engineered far-from-equilibrium synthetic chemical networks that pulse or switch states in response to environmental signals could precisely regulate the kinetics of chemical synthesis or self-assembly. Currently, such networks must be extensively tuned to compensate for the different activities of and unintended reactions between a network’s various chemical components. Modular elements with standardized performance could be used to rapidly construct networks with designed functions. Here we develop standardized excitable chemical regulatory elements, termed genelets, and use them to construct complex in vitro transcriptional networks. We develop a protocol for identifying >15 interchangeable genelet elements with uniform performance and minimal crosstalk. Furthermore, these elements can be combined to engineer feedforward and feedback modules whose dynamics match those predicted by a simple kinetic model. Modules can then be rationally integrated and organized into networks that produce tunable temporal pulses and act as multistate switchable memories. Standardized genelet elements, and the workflow to identify more, should make engineering complex far-from-equilibrium chemical dynamics routine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Organic Rankine Cycle Integration and Optimization for High Efficiency CHP Genset Systems (Final Technical Report)

This project successfully advanced the integration of Organic Rankine Cycle (ORC) technology with reciprocating engine–based combined heat and power (CHP) systems to improve electrical efficiency, total CHP efficiency, and grid-responsive operation. Over three budget periods, the work progressed from high-temperature ORC component development and thermodynamic model validation to next-generation system design, working fluid transition, and techno-economic analysis. Key technical accomplishments include development and validation of a thermodynamic model capable of accurately predicting ORC performance across an expanded temperature and pressure envelope; successful identification and validation of low-global-warming-potential (GWP) working fluids—most notably R1233zd(E)—as viable replacements for R245fa; and demonstration of scalable ORC architectures suitable for integration with 1–20 MW class reciprocating engines. These advances enable flexible CHP configurations that can increase electrical output while maintaining high overall utilization of available thermal energy. The project also produced a clean-sheet design for a next-generation ORC system targeting substantially higher power output per unit, supported by detailed component selection, heat exchanger evaluation, and system-level modeling. Techno-economic analyses indicate that ORC-enabled flexible CHP systems can meet or exceed Department of Energy (DOE) efficiency targets while providing value to both facility operators and the electric grid.. Late-stage testing of the largest next-generation ORC prototype identified limitations related to pump net positive suction head (NPSH) requirements and condenser flooding under certain operating conditions. Although these issues constrained full validation of that configuration within the project timeframe, they provided clear and actionable design guidance for future system refinements. Importantly, validated modeling, smaller-scale testing, and working fluid evaluations confirmed the technical viability of the overall approach. In aggregate, this project met its core objectives by establishing validated design tools, de-risking key ORC technologies for CHP applications, and defining a credible pathway toward commercialization of flexible, high-efficiency CHP systems. The results form a strong foundation for continued development and deployment beyond the conclusion of the DOE-funded effort.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Department of Energy/IDEA: More best-practices research

This article continues the overview of the U.S. Department of Energy and IDEA collaboration by highlighting additional case studies that demonstrate innovative engineering approaches in district energy systems. It focuses on how campuses are improving efficiency, integrating advanced technologies, and reducing energy use and emissions through data-driven strategies. The University of Cincinnati is featured for its highly efficient chilled water system, using advanced algorithms and upgraded “smart chillers” to optimize performance, reduce energy consumption, and lower costs. Wake Forest University emphasizes a data-informed modernization process, using system optimization and targeted building improvements to significantly boost efficiency and reduce overall energy use. Arizona Western College showcases creative solutions to extreme cooling demands, including system redesign, smart controls, and thermal storage to improve reliability and cut peak energy costs. Overall, the article demonstrates that combining innovative engineering, real-time data analysis, and system optimization can significantly enhance performance, reduce emissions, and deliver cost savings in district energy systems.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Engineering Rhodosporidium toruloides for production of 3-hydroxypropionic acid from lignocellulosic hydrolysate

Microbial production of valuable bioproducts is a promising route towards green and sustainable manufacturing. The oleaginous yeast, Rhodosporidium toruloides, has emerged as an attractive host for the production of biofuels and bioproducts from lignocellulosic hydrolysates. 3-hydroxypropionic acid (3HP) is an attractive platform molecule that can be used to produce a wide range of commodity chemicals. This study focuses on establishing and optimizing the production of 3HP in R. toruloides. As R. toruloides naturally has a high metabolic flux towards malonyl-CoA, we exploited this pathway to produce 3HP. Upon finding the yeast capable of catabolizing 3HP, we then implemented functional genomics and metabolomic analysis to identify the catabolic pathways. Deletion of a putative malonate semialdehyde dehydrogenase gene encoding an oxidative 3HP pathway was found to significantly reduce 3HP degradation. We further explored monocarboxylate transporters to promote 3HP transport and identified a novel 3HP transporter in Aspergillus pseudoterreus by RNA-seq and proteomics. Combining these engineering efforts with media optimization in a fed-batch fermentation resulted in 45.4 g/L 3HP production. This represents one of the highest 3HP titers reported, and the highest titer produced from lignocellulosic hydrolysate to the best of our knowledge. This work demonstrates microbial production of 3HP in R. toruloides from lignocellulosic hydrolysate at high titers, and it represents a significant step toward enabling industrial production of 3HP in the future.

3-Hydroxypropionic acid↗
DOE OSTI2024

Preliminary Design of Nuclear Reactor Heat Delivery Systems: Integration with Reference Oil Refinery, Methanol Synthesis, and Hydrogen Production

The Department of Energy’s (DOE) Integrated Energy Systems (IES) program is generating comprehensive analyses validating the opportunity for using nuclear energy in a variety of applications including future clean grids, providing heat for direct use, and providing heat to help reduce emissions in chemical commodities. This work focuses on the preliminary designs of thermal delivery systems that can integrate heat produced from a nuclear core to industrial processes. The key research question that needs to be answered is: what is the prospective method for integrating nuclear generated heat energy into non-electric applications that can facilitate combined heat and power operations by advanced nuclear reactor systems? This research is a composition of case studies showing preliminary conceptual designs for thermal delivery systems integrating advanced nuclear systems with a few industrial systems including high temperature steam electrolysis, a reference oil refinery, and potential future methanol systems that supplant some natural gas use with nuclear energy. Piping and instrumentation diagrams have been developed to show the conceptual integration of nuclear systems with representative industrial systems. Different features of the configurations are dependent on the specific integration requirements including energy source conditions, demand quantity, and require energy application conditions. Design concepts are validated using thermodynamic balance calculations to verify system performance including calculating system losses during transport. Key components: pumps and compressors, heat exchangers, and network piping are reported with key design information and sizing.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1996

Energy Beam Highways Through the Skies

The emergence of Energy Beam Flight Transportation Systems could dramatically change the way we travel in the 21st Century. A framework for formulating 'Highways of Light' and the top level architectures that invoke radically new Space Power Grid infrastructure, are introduced. Basically, such flight systems, hereafter called Lightcraft, would employ off-board energy beam sources (either laser or microwave) to energize on-board dependent 'motors' -- instead of the traditional autonomous 'engines' with their on-board energy sources (e.g., chemical fuels). Extreme reductions in vehicle dry mass appear feasible with the use of off-board power and a high degree of on-board artificial intelligence. Such vehicles may no longer need airports for refueling (since they require no propellant), and could possibly pick up travelers at their homes -- before motoring over to one of many local boost stations, for the flight out. With off-board power, hyper-energetic acceleration performance and boost-glide trajectories become feasible. Hypersonic MS airbreathing propulsion can enable boosts up to twice escape velocity, which will cut trip times to the moon down to 5.5 hours. The predominant technological, environmental and social factors that will result from such transportation systems will be stressed. This presentation first introduces the remote source siting options for the space power system infrastructure, and then provides three representative laser/microwave Lightcraft options (derived from historical Case Studies): i.e., 'Acorn', 'Toy Top', and 'Disc.' Next the gamut of combined-cycle engine options developed for these Lightcraft are examined -- to illuminate the 'emerging technologies' that must be harnessed to produce flight hardware. Needed proof-of concept experiments are identified, along with the Macro-Level Issues that can springboard these revolutionary concepts into hardware reality.

Myrabo, Leik N.↗
NASA NTRS2003

Space Shuttle Main Engine Implications for the Abort-to-Orbit Off-the-Pad Study

In 2001, the Space Shuttle Main Engine (SSME) project office was contacted by the Space Shuttle Ascent Guidance, Navigation, and Control group to provide the engine perspective for an Abort-to-Orbit (ATO) study. The purpose of the AT0 Off-the-Pad study was to determine the feasibility of eliminating the Return to Launch Site and Transatlantic abort modes by using a five-segment solid rocket booster and throttling the remaining SSMEs to a higher power level. This would enable all abort modes to be Abort-to-Orbit. The SSME project office at Marshall Space Flight Center collaborated with MSFC's Space Transportation Directorate and Rocketdyne Propulsion and Power to provide the AT0 Off-the-Pad study with the analysis required. Power levels at 109%, 1 11% and 1 13% of rated power level were studied as well as mixture ratio decreases down to 5.85. SSME was to evaluate and define the technical and programmatic impacts to certify the SSME to these abort power levels. The SSME systems analysis group performed a steady state analysis using the SSME power balance model to determine if there were any technical issues associated with higher power level, low mixture ratio operation. Based on each power level/mixture ratio combination, an engine certification plan was created and a preliminary probabilistic risk assessment was performed. The results showed favorable results for higher power 1evel/lower mixture ratio SSME operation. In nearly all performance and redline parameters, the traded engine operation was encompassed by nominal engine performance of a prior engine configuration.

Schoffstoll, Dayna L.↗
DOE OSTI2022

Hydrogen Based Energy Storage System for Integration with Dispatchable Power Generator (Phase I Feasibility Study)

This project examined the feasibility of integrating hydrogen generation, storage, and use as a means to decarbonize campus activities while retaining the ability to utilize the existing natural gas fired combined heat and power system installed at the campus of the University of California @ Irvine. Analysis of specific potential sites for the integrated system identified a location adjacent to the existing central plant which resulted in minimization of interconnections. A strategy based on use of commercial electrolyzers and gas storage was identified. Primary technology advancements are required for the gas turbine to accommodate higher levels of hydrogen and the integrated controls. The project indicated challenges for adopting the proposed strategy with the present rates and constraints. The availability of a relatively low-cost biogas resource by the campus already decarbonizes the gas turbine to some extent. In the absence of this resource, procurement of electricity directly from large scale renewable operations could facilitate lower electricity costs. Additional solar resources on campus could also help in this regard. The gas turbine cannot be operated below 50% capacity due to air permit constraints. Using the otherwise curtailed gas turbine operation to generate hydrogen via electrolysis by consuming natural gas is not highly efficient and therefore leads to relatively high costs of electricity returned. Several scenarios demonstrate potential for effective decarbonization, yet most involve lower and lower capacity factor for the legacy gas turbine which is not a good use of the asset. A small gas turbine output with higher efficiency operation would help. As would ability to export electricity to the grid. Certainly current rate structures and operational scenarios are less attractive than other possible future structures which should be pushed for in the future.

03 NATURAL GAS↗
DOE OSTI2021

Impact Fracture and Fragmentation of Glass via the 3D Combined Finite-Discrete Element Method

A driving technical concern for the automobile industry is their assurance that developed windshield products meet Federal safety standards. Besides conducting innumerable glass breakage experiments, product developers also have the option of utilizing numerical approaches that can provide further insight into glass impact breakage, fracture, and fragmentation. The combined finite-discrete element method (FDEM) is one such tool and was used in this study to investigate 3D impact glass fracture processes. To enable this analysis, a generalized traction-separation model, which defines the constitutive relationship between the traction and separation in FDEM cohesive zone models, was introduced. The mechanical responses of a laminated glass and a glass plate under impact were then analyzed. For laminated glass, an impact fracture process was investigated and results were compared against corresponding experiments. Correspondingly, two glass plate impact fracture patterns, i.e., concentric fractures and radial fractures, were simulated. The results show that for both cases, FDEM simulated fracture processes and fracture patterns are in good agreement with the experimental observations. The work demonstrates that FDEM is an effective tool for modeling of fracture and fragmentation in glass.

42 ENGINEERING↗
NASA NTRS1979

Energy and cost saving results for advanced technology systems from the Cogeneration Technology Alternatives Study (CTAS)

An overview of the organization and methodology of the Cogeneration Technology Alternatives Study is presented. The objectives of the study were to identify the most attractive advanced energy conversion systems for industrial cogeneration applications in the future and to assess the advantages of advanced technology systems compared to those systems commercially available today. Advanced systems studied include steam turbines, open and closed cycle gas turbines, combined cycles, diesel engines, Stirling engines, phosphoric acid and molten carbonate fuel cells and thermionics. Steam turbines, open cycle gas turbines, combined cycles, and diesel engines were also analyzed in versions typical of today's commercially available technology to provide a base against which to measure the advanced systems. Cogeneration applications in the major energy consuming manufacturing industries were considered. Results of the study in terms of plant level energy savings, annual energy cost savings and economic attractiveness are presented for the various energy conversion systems considered.

Sagerman, G. D.↗
DOE OSTI2023

Co-design optimization of combined heat and power-based microgrids

With the emergent need for clean and reliable energy resources, hybrid energy systems, such as the microgrid, are widely adopted in the United States. A microgrid can consist of various distributed energy resources, for instance, combined heat and power (CHP) systems. Here, the CHP module is a distributed cogeneration technology that produces electricity and recaptures heat generated as a by-product. It is an energy-efficient technology converting heat that would otherwise be wasted to valuable thermal energy. For an optimal system configuration, this study develops a novel co-design optimization framework for CHP-based cogeneration microgrids. The framework provides the stakeholder with a method to optimize investments and attain resilient operations. The proposed co-design framework has a mixed integer programming (MIP) model that outputs decisions for both plant designs and operating controls. The microgrid considered in this study contains six components: the CHP, boiler, heat recovery unit, thermal storage system, power storage system, and photovoltaic plant. After solving the MIP model, the optimal design parameters of each component can be found to minimize the total installation cost of all components in the microgrid. Furthermore, the online costs from energy production, operation, maintenance, machine startup, and disruption-induced unsatisfied loads are minimized by solving the optimal control decisions for operations. Case studies based on designing a CHP-based microgrid with empirical data are conducted. Moreover, we consider both nominal and disruptive operational scenarios to validate the performance of the proposed co-design framework in terms of a cost-effective, resilient system.

42 ENGINEERING↗
DOE OSTI2025

Grain boundary segregation and chemical ordering in CoCrFeMnNi multi-principal element alloy

Owing to their far-from-dilute compositions, multi-principal element alloys (MPEAs) can exhibit unique combinations of engineering properties. As nearly all MPEAs are polycrystalline aggregates, it is necessary to understand the interactions of various elemental species with grain boundaries (GBs). This is of particular importance in extreme environments, such as radiation and elevated temperatures, where such interactions have implications on the properties of MPEAs. Herein, we employ atomistic simulations to generate a series of [001] asymmetric tilt GBs in a model CoCrFeMnNi MPEA and quantify solute interactions and segregation to these boundaries. We employ the Warren-Cowley order parameters to investigate the interplay between GB segregation and chemical short-range order (SRO). At temperatures above 800 K, simulation results reveal the segregation of Cr and Mn to CoCrFeMnNi GBs and show weak dependence of boundary solute excess on GB geometry, at least for the boundaries explored in this work. At temperatures in the range of 673–800 K, formation of domains rich in Cr is observed at GBs in agreement with experimental observations. Quantitative analysis shows that solute excess of various alloying elements decreases rapidly with the increase in temperature in the range of 1000–1200 K. Furthermore, we show that GB regions exhibit SRO characteristics that are distinct from the bulk crystals, leading to spatial variations in SRO. In broad terms, our study highlights the need to account for GB interactions with alloying elements when designing advanced MPEAs with novel chemistries.

Wang, Yitao [Lehigh University, Bethlehem, PA (Uni↗
DOE OSTI2021

Production of Biofuels from Biomass by Fungi

The use of abundantly available lignocellulosic biomass as a feedstock for biofuels has emerged as a sustainable alternative to fossil fuels. Industries across the world have shifted their focus to enhancing bioconversion through fungi, efficient and tractable organisms capable of producing valuable cost-effective enzymes. The many capabilities of fungal species offer opportunities for the tailored production of valuable compounds from a variety of substrates. This review details a high level examination of how fungal enzymes degrade plant polysaccharides to simple sugars through the sensitive coordination of transcription factors. Scientists have used a variety of tools like genetically engineering fungi, combining various species, and altering industrial/process conditions to enhance biomass deconstruction and fermentation while solving obstacles like inhibitory compounds. While ethanol and biodiesel are highlighted, additional biofuels are mentioned. These advances have uncovered themes like synergism and biocatalysis, led to the discovery of new fungal species, and revealed unique enzymatic mechanisms. Notably, this research highlights the complexity of metabolic systems within and between fungi. Fungi have been indispensable to the biofuel industry and future research will be crucial for energy sustainability.

Ottum, Eva MN↗
DOE OSTI2023

Towards inverse microstructure-centered materials design using generative phase-field modeling and deep variational autoencoders

The field of Integrated Computational Materials Engineering (ICME) combines a broad range of methods to study materials’ responses over a spectrum of length scales. A relatively unexplored aspect of microstructure-sensitive materials design is uncertainty propagation and quantification (UP/UQ) of materials’ microstructure, as well as establishing process-structure–property (PSP) relationships for inverse material design. In this study, an efficient UP technique built on the idea of changing probability measures and a deep generative unsupervised representative machine learning method for microstructure-based design of thermal conductivity of materials is proposed. Probability measures are used to represent microstructure space, and Wasserstein metrics are used to test the efficiency of the UP method. By using deep Variational AutoEncoder (VAE), we identify the correlations between the material/process parameters and the thermal conductivity of heterogeneous dual-phase microstructures. Through high-throughput screening, UP, and the deep-generative VAE method, PSP relationships that are too complex can be revealed by exploiting the materials’ design space with an emphasis on microstructures. As a last point, we demonstrate generative machine learning serves as a useful tool for inverse microstructure-centered materials design, and we demonstrate this by examining the inverse design of thermal conductivity in nano-structured materials. Here, the results reveal the effects of morphology, volume fraction, characteristic length scale, and the individual thermal diffusivity of phases on the thermal conductivity of dual-phase alloys. Our findings emphasize the advantages of high-throughput phase-field modeling and generative deep learning for linking PSP and inverse microstructure-centered materials design.

36 MATERIALS SCIENCE↗