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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
NASA NTRS2016

Turbo-Electric Compressor/Generator Using Halbach Arrays

The present invention is a turbojet design that integrates power generation into the turbojet itself, rather than use separate generators attached to the turbojet for power generation. By integrating the power generation within the jet engine, the weight of the overall system is significantly reduced, increasing system efficiency. Also, by integrating the power generating elements of the system within the air flow of the jet engine, the present invention can use the heat generated by the power generating elements (which is simply expelled waste heat in current designs) to increase the engine performance.

Kloesel, Kurt J.↗
NASA NTRSDate not supplied

Concept Design of a 5 MW Axial Flux Partially Superconducting Electric Machine

Single aisle class and larger electric and hybrid electric airplanes require high performance electric machines with power levels greater than 1 MW. Partially superconducting machines with superconducting rotors cooled by cryocoolers and no-cryogenic stators are one possible solution for meeting the machine performance requirements at these power levels. In this paper, a conceptual design for a double-stator single-rotor axial-flux partially superconducting machine is presented. A design tool for the topology is presented and used to generate an initial concept design. High fidelity analysis of the concept design is used to access the feasibility of the concept design to meet its target performance metrics and find areas of refinement for the next iteration of the design tool and the design.

Thomas Tallerico↗
DOE OSTI2026

A First Demonstration of the SQUAT Detector Architecture: Direct Measurement of Resonator-Free Charge-Sensitive Transmons

The Superconducting Quasiparticle-Amplifying Transmon (SQUAT) is a new sensor architecture for THz (meV) detection based on a weakly charge-sensitive transmon directly coupled to a transmission line. In such devices, energy depositions break Cooper pairs in the qubit capacitor islands, generating quasiparticles. Quasiparticles that tunnel across the Josephson junction change the transmon qubit parity, generating a measurable signal. In this paper, we present the design of first-generation SQUATs and demonstrate an architecture validation. We summarize initial characterization measurements made with prototype devices, comment on background sources that influence the observed parity-switching rate, and present experimental results showing simultaneous detection of charge and quasiparticle signals using aluminum-based SQUATs.

Magoon, H. [SLAC; KIPAC, Menlo Park; Stanford U., ↗
DOE OSTI2024

Using data-science approaches to unravel insights for enhanced transport of lithium ions in single-ion conducting polymer electrolyte

Solid polymer electrolytes have yet to achieve the an ionic conductivity > 1 mS/cm at room temperature for realistic applications. This target implies the need to reduce the effective energy barriers of ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer-Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules, 56, 15, 6051(2023)), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify a series of anions leading to the energy barriers less than 30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers less than 20 kJ/mol, we focused on boron-containing SICs, and performed density functional theory (DFT) based calculations to connect the chemical structures via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion transport. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity $> 1$ mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes. The published datasets include all the temperature-dependent ionic conductivity collected from the literature with literature DOIs, DFT calculated binding energies, and python scripts to analyze data, construct statistical models, and generate plots.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Preliminary identification of buffet problems in high speed civil transport

In the present study, some effort is made to identify whether empennage buffet is a relevant factor in the design and operation of the High Speed Civil Transport (HSCT). Based on some results of the only operational supersonic transport, Concorde and the innumerable studies that exist on the tail buffet of high performance airplanes, CFD analyses on the HSCT as well as low speed wind tunnel tests on models, it appears as though buffet will be a factor that needs attention in the proper design of empennage structure. Utilizing the existing empirical relation between the reduced frequency of the leading edge vortices and the geometric parameters, it is estimated that the characteristic frequencies of the vortices from the wing cranks are in the range of certain fundamental frequencies of the wing-fuselage-empennage structure. Buffet is believed to be critical during take-off, climb, descent and landing. Computational and experimental data available in open literature indicate coherent vortex flow structure in the empennage region at supersonic cruise speeds. This raises further concern on the fatigue life of the empennage structure. Three second generation supersonic transport designs taken from open literature are briefly compared with the 'empennage buffet' in mind. Future research efforts relating to buffet studies on the HSCT are summarized. A bibliography pertaining to the present research, including relevant studies on the first generation supersonic transport is presented. The effect of rounded wing leading edges on the present frequency estimates needs further study. The effect of engine exhaust on the flow field in the empennage region also needs further study.

Ravindra, Krishnaswamy↗
NASA NTRS2006

Spacecraft Design Considerations for Piloted Reentry and Landing

With the end of the Space Shuttle era anticipated in this decade and the requirements for the Crew Exploration Vehicle (CEV) now being defined, an opportune window exists for incorporating 'lessons learned' from relevant aircraft and space flight experience into the early stages of designing the next generation of human spacecraft. This includes addressing not only the technological and overall mission challenges, but also taking into account the comprehensive effects that space flight has on the pilot, all of which must be balanced to ensure the safety of the crew. This manuscript presents a unique and timely overview of a multitude of competing, often unrelated, requirements and constraints governing spacecraft design that must be collectively considered in order to ensure the success of future space exploration missions.

Stroud, Kenneth J.↗
DOE OSTI2020

China’s Bid To Lead Artificial Intelligence Chip Development within the Decade

In 2017, the Chinese government announced an ambitious, broad strategy to become the global leader in artificial intelligence (AI) theories, technologies, and applications by 2030 and indicated that China’s ability to indigenously produce cutting-edge AI chips would be integral to its success. China’s goal to become a dominant producer of AI hardware within a decade is a bold undertaking because China faces domestic chip production challenges and fierce competition from US chip producers. Our review of Chinese AI chip product lines shows various levels where Chinese companies compete with global firms in the production chain. China lacks a robust indigenous AI chip production infrastructure, and the United States and its allies are tightening controls on the supply of advanced semiconductor manufacturing equipment (SME) and electronic design automation (EDA) software to China. In contrast to their Chinese counterparts, US companies operate in all areas of AI chip production and have consistently driven the development of new chip designs. AI chip production is a costly endeavor, and China’s chip producers currently lack the customer base to lead global AI chip development by the 2030 goal. An expanded customer base may help China attract the necessary expertise to bolster its AI chip production chain. This would also help Chinese producers make their investments in the requisite technology economically sustainable. Chinese researchers continue to pursue promising next-generation AI chip designs, such as neuromorphic computing-based architectures, which in the next five to ten years could position Chinese companies to make or contribute to key innovations in the field.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1993

Spacesuit glove manufacturing enhancements through the use of advanced technologies

The sucess of astronauts performing extravehicular activity (EVA) on orbit is highly dependent upon the performance of their spacesuit gloves.A study has recently been conducted to advance the development and manufacture of spacesuit gloves. The process replaces the manual techniques of spacesuit glove manufacture by utilizing emerging technologies such as laser scanning, Computer Aided Design (CAD), computer generated two-dimensional patterns from three-dimensionl surfaces, rapid prototyping technology, and laser cutting of materials, to manufacture the new gloves. Results of the program indicate that the baseline process will not increase the cost of the gloves as compared to the existing styles, and in production, may reduce the cost of the gloves. perhaps the most important outcome of the Laserscan process is that greater accuracy and design control can be realized. Greater accuracy was achieved in the baseline anthropometric measurement and CAD data measurement which subsequently improved the design feature. This effectively enhances glove performance through better fit and comfort.

Cadogan, David↗
DOE OSTI2024

Using Data-Science Approaches to Unravel Insights for Enhanced Transport of Lithium Ions in Single-Ion Conducting Polymer Electrolytes

Solid polymer electrolytes have yet to achieve the desired ionic conductivity (>1 mS/cm) near room temperature required for many applications. This target implies the need to reduce the effective energy barriers for ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer–Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules 2023, 56, 15, 6051), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify anions leading to the energy barriers <30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers <20 kJ/mol, we have performed density functional theory (DFT) based calculations to connect the chemical structures of boron-based anions via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion hopping. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity >1 mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes.

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

PERLE - ERL Test Facility at Orsay

PERLE (Powerful ERL for Experiments)[1] is a novel Energy Recovery Linac (ERL) test facility, designed to validate choices for a 50 GeV ERL foreseen in the design of the Large Hadron Electron Collider (LHeC) and the Future Circular Collider (FCC-eh), and to host dedicated nuclear and particle physics experiments. Its main thrust is to probe high current, continuous wave (CW), multi-pass operation with superconducting cavities at 802 MHz. With very high transient beam power (10 MW), PERLE offers an opportunity for controllable study of every beam dynamic effect of interest in the next generation of ERL design and becomes a ‘stepping stone’ between present state-of-art 1 MW ERLs and future 100 MW scale applications.

Bogacz, S. Alex↗
NASA NTRS2019

Cloud Computing Methods for Near Rectilinear Halo Orbit Trajectory Design

Complicated mission design problems require innovative computational solutions. As spacecraft depart from a proposed Gateway in a Near Rectilinear Halo Orbit (NRHO), recontact analysis is required to avoid risk of collision and ensure safe operations. Escape dynamics from NRHOs are governed by multiple gravitational bodies, yielding a trajectory design space that is exhaustively large. This paper summarizes the recontact analysis for departure from the NRHO and describes how the Deep Space Trajectory Explorer (DSTE) trajectory design software incorporates high performance cloud computing to compute and visualize the orbit design space. Recent focus on exploration missions to cislunar space has kindled accelerated interest in multibody orbit solutions. Trajectory analysis in the presence of multiple gravity fields is complex, and innovative computational tools are needed to simplify complicated design spaces, to generate large quantities of data quickly, and to visualize the output for user accessibility. The Gateway mission is a prime example. The Gateway1 is proposed as a human outpost in deep space. The current baseline orbit for the Gateway is a Near Rectilinear Halo Orbit (NRHO) near the Moon.2 The NRHO exists in a regime that experiences the gravitational effects of the Earth and the Moon simultaneously, complicating orbit analysis. The mission design process benefits greatly from updated computational tools for multibody missions like the Gateway. As an example, consider the problem of assessing the risk of collision in an NRHO. As a staging location to missions to the lunar surface and beyond the Earth-Moon system, the Gateway will experience spacecraft and other objects regularly arriving and departing. Departing objects potentially include spent logistics modules, visiting crew vehicles, debris objects, wastewater particles, and cubesats. Each departure is governed by the dynamics of the Gateway orbit and the surrounding dynamical environment. Over time, any unmaintained object in such an orbit eventually departs due to the small instabilities associated with the NRHOs. A separation maneuver speeds the departure from the NRHO, but the effects of the maneuver on the spacecraft behavior depend on the location, magnitude, and direction of the burn. Escape dynamics from the NRHO with regard to these maneuver options open up an enormous potential trajectory design space where subtle changes in input can produce dramatically large changes in the results. Any departing object must avoid recontacting the Gateway as it leaves the lunar vicinity, and a recontact analysis thus involves a significant number of computations and extensive output data. To explore the dynamics of this extensive design space, the Deep Space Trajectory Explorer3 (DSTE) trajectory design software incorporates new High Performance Computing (HPC) services and novel interactive visualizations. This paper details the HPC and cloud infrastructure techniques that are implemented in the DSTE, applying the new capabilities to analysis of recontact risk with the Gateway in NRHO. NEAR RECTILINEAR HALO ORBITS The Gateway is planned to fly in a lunar NRHO as its baseline orbit. The NRHO families of orbits are subsets of the larger halo families, which originate from planar orbits near the L1 and L2 libration points; the Earth-Moon L2 halo family appears in Figure 1. Each halo orbit is perfectly periodic in the Circular Restricted 3-Body Problem (CR3BP) and becomes a quasi-periodic orbit in a higher fidelity ephemeris force model. The NRHOs are defined as those members of the halo family with bounded stability properties;2 they pass near the Moon at perilune and are nearly polar. Families exist with apolunes located both above the lunar north pole and above the lunar south pole; the Gateway is planned to reside in a southern L2 NRHO in a 9:2 resonance with the lunar synodic period. The 9:2 NRHO is characterized by a period of about 6.5 days, a perilune radius of about 3,500 km, and an apolune radius of about 71,000 km; it is strongly affected by the gravity of both the Earth and the Moon simultaneously. This NRHO offers extended communications with assets on the south pole of the Moon,4 as well as low-cost orbit maintenance and attitude control,5 favorable eclipse avoidance properties,6 and inexpensive transfers from Earth and to other destinations.5,7 The NRHO portion of the southern L2 halo family is highlighted in black in Figure 1, and the 9:2 NRHO appears in blue.

Phillips, Sean M.↗
NASA NTRS1995

MMPP Traffic Generator for the Testing of the SCAR 2 Fast Packet Switch

A prototype MWP Traffic Generator (TG) has been designed for testing of the COMSAT-supplied SCAR II Fast Packet Switch. By generating packets distributed according to a Markov-Modulated Poisson Process (MMPP) model. it allows the assessment of the switch performance under traffic conditions that are more realistic than could be generated using the COMSAT-supplied Traffic Generator Module. The MMPP model is widely believed to model accurately real-world superimposed voice and data communications traffic. The TG was designed to be as much as possible of a "drop-in" replacement for the COMSAT Traffic Generator Module. The latter fit on two Altera EPM7256EGC 192-pin CPLDs and produced traffic for one switch input port. No board changes are necessary because it has been partitioned to use the existing board traces. The TG, consisting of parts "TGDATPROC" and "TGRAMCTL" must merely be reprogrammed into the Altera devices of the same name. However, the 040 controller software must be modified to provide TG initialization data. This data will be given in Section II.

Chren, William A., Jr.↗
NASA NTRS2009

Design Evolution and Verification of the A-3 Chemical Steam Generator

Following is an overview of the Chemical Steam Generator system selected to provide vacuum conditions for a new altitude test facility, the A-3 Test Stand at Stennis Space Center (SSC) in Bay St. Louis, MS. A-3 will serve as NASA s primary facility for altitude testing of the J-2X rocket engine, to be used as the primary propulsion device for the upper stages of the Ares launch vehicles. The Chemical Steam Generators (CSGs) will produce vacuum conditions in the test cell through the production and subsequent supersonic ejection of steam into a diffuser downstream of the J-2X engine nozzle exit. The Chemical Steam Generators chosen have a rich heritage of operation at rocket engine altitude test facilities since the days of the Apollo program and are still in use at NASA White Sands Test Facility (WSTF) in New Mexico. The generators at WSTF have been modified to a degree, but are still very close to the heritage design. The intent for the A-3 implementation is to maintain this heritage design as much as possible, making minimal updates only where necessary to substitute for obsolete parts and to increase reliability. Reliability improvements are especially desired because the proposed system will require 27 generators, which is nine times the largest system installed in the 1960s. Improvements were suggested by the original design firm, Reaction Motors, by NASA SSC and NASA WSTF engineers, and by the A-3 test stand design contractor, Jacobs Technology, Inc. (JTI). This paper describes the range of improvements made to the design to date, starting with the heritage generator and the minor modifications made over time at WSTF, to the modernized configuration which will be used at A-3. The paper will discuss NASA s investment in modifications to SSC s E-2 test facility fire a full-scale Chemical Steam Generator in advance of the larger steam system installation at A-3. Risk mitigation testing will be performed in early 2009 at this test facility to verify that the CSGs operate as expected. The generator which will undergo this testing is of the most recent A-3 configuration, and will be instrumented far in excess of what is normally required for operation. The extra data will allow for easier troubleshooting and more complete knowledge of expected generator performance. In addition, the early testing will give SSC personnel experience in operating the CSG systems, which will expedite the process of installation and activation at A-3. Each Chemical Steam Generator is supported by a complement of valves, instruments, and flow control devices, with the entire assembly called a "module." The generators will be installed in groups of three, historically called "units". A module is so called because of its modular ability to be replaced or serviced without disturbing the other two modules installed on the same unit. A module is pictured in Figure 1, shown with its generator secured by white bands in its shipping (vs. installed) configuration. The heritage system at WSTF is composed of a single unit (three generator modules), pictured in Figure 2 as it was installed in 1965. In contrast, A-3 will have nine units operating in parallel to achieve vacuum conditions appropriate for testing the J-2X engine. Each of the combustors operates in two modes and achieves the so-called "full-steam" mode after all three of its stages ignite. Ignition of the first stage is achieved by exciting a spark plug; the second stage and main stage are lit by the flame front of the previous stage. The main stage burns approximately 97% of the total propellant flow and uses the heat energy to vaporize water into superheated steam. While the main stage remains unlit, the combustor is in so-called "idle" mode. In the WSTF system, this idle mode is not optimized for water usage, and does not need to be, as the water is pumped from a large reservoir. The water supply at A-3 will be contained in tanks with finite volume, so water optimization is preferred for the modnized configuration. Multiple solutions for this issue have been proposed, with the leading concept being a change to the operational definition of "idle mode," with the generator running in a lower heat flux condition.

Kirchner, Casey K.↗
NASA NTRS2003

Design and Testing of Non-Toxic RCS Thrusters for Second Generation Reusable Launch Vehicle

Under NASA sponsorship, Northrop Grumman Space Technology (NGST) designed, built and tested two non-toxic, reaction control engines, one using liquid oxygen (LOX) and liquid hydrogen (LH2) and the other using liquid oxygen and ethanol. This paper presents the design and testing of the LOX/LH2 thruster. The two key enabling technologies are the coaxial liquid-on-liquid pintle injector and the fuelcooling duct. The workhorse thruster was hotfire tested at the NASA Marshall Space Flight Center Test Stand 500 in March and April of 2002. All tests were performed at sea-level conditions. During the test program, 7 configurations were tested, including 2 combustion chambers, 3 LOX injector pintle tips, and 4 LHp injector settings. The operating conditions surveyed were 70 to 100% thrust levels, mixture ratios from 3.27 to 4.29, and LH2 duct cooling from 18.0 to 25.5% fuel flow. The copper heat sink chamber was used for 16 burns, each burn lasting from 0.4 to 10 seconds, totaling 51.4 seconds, followed by Haynes chamber testing ranging from 0.9 to 120 seconds, totaling 300.9 seconds. The performance of the engine reached 95% C* efficiency. The temperature on the Haynes chamber remained well below established material limits, with the exception of one localized hot spot. These results demonstrate that both the coaxial liquid-on-liquid pintle injector design and fuel duct concepts are viable for the intended application. The thruster headend design maintained cryogenic injection temperatures while firing, which validates the selected injector design approach for minimal heat soak-back. Also, off -nominal operation without adversely impacting the thermal response of the engine showed the robustness of the duct design, a key design feature for this application. By injecting fuel into the duct, the throat temperatures are manageable, yet the split of fuel through the cooling duct does not compromise the overall combstion efficiency, which indicates that, provided proper design refinement, such a concept could be applied to a high-performance version of the thruster.

Calvignac, Jacky↗
NASA NTRS1999

Nondestructive Evaluation Correlated with Finite Element Analysis

Advanced materials are being developed for use in high-temperature gas turbine applications. For these new materials to be fully utilized, their deformation properties, their nondestructive evaluation (NDE) quality and material durability, and their creep and fatigue fracture characteristics need to be determined by suitable experiments. The experimental findings must be analyzed, characterized, modeled and translated into constitutive equations for stress analysis and life prediction. Only when these ingredients - together with the appropriate computational tools - are available, can durability analysis be performed in the design stage, long before the component is built. One of the many structural components being evaluated by the NDE group at the NASA Lewis Research Center is the flywheel system. It is being considered as an energy storage device for advanced space vehicles. Such devices offer advantages over electrochemical batteries in situations demanding high power delivery and high energy storage per unit weight. In addition, flywheels have potentially higher efficiency and longer lifetimes with proper motor-generator and rotor design. Flywheels made of fiber-reinforced polymer composite material show great promise for energy applications because of the high energy and power densities that they can achieve along with a burst failure mode that is relatively benign in comparison to those of flywheels made of metallic materials Therefore, to help improve durability and reduce structural uncertainties, we are developing a comprehensive analytical approach to predict the reliability and life of these components under these harsh loading conditions. The combination of NDE and two- and three-dimensional finite element analyses (e.g., stress analyses and fracture mechanics) is expected to set a standardized procedure to accurately assess the applicability of using various composite materials to design a suitable rotor/flywheel assembly.

Abdul-Azid, Ali↗
NASA NTRS2010

Design of a Facility to Test the Advanced Stirling Radioisotope Generator Engineering Unit

The Advanced Stirling Radioisotope Generator (ASRG), a high efficiency generator, is being considered for space missions. An engineering unit, the ASRG engineering unit (EU), was designed and fabricated by Lockheed Martin under contract to the Department of Energy. This unit is currently under extended operation test at the NASA Glenn Research Center (GRC) to generate performance data and validate the life and reliability predictions for the generator and the Stirling convertors. A special test facility was designed and built for the ASRG EU. This paper summarizes details of the test facility design, including the mechanical mounting, heat-rejection system, argon system, control systems, and maintenance. The effort proceeded from requirements definition through design, analysis, build, and test. Initial testing and facility performance results are discussed.

Lewandowski, Edward J.↗
DOE OSTI2024

A deep learning-based battery sizing optimization tool for hybridizing generation plants

Hybrid generation and energy storage systems offer the ability to increase flexibility of the combined asset. This flexibility can be used to increase provision of services already provided by the generation asset, such as timing sale of electricity to the energy market during high price periods, and also enable provision of additional services, such as ancillary services or contribute to resource adequacy. From a generation asset owner perspective, the decision to hybridize includes selecting an energy storage system that, among other factors, maximizes financial performance of the energy storage investment. Yet, existing tools to optimize energy storage sizing are either too rudimentary (i.e., based on “rules of thumb”) or too complex to implement (i.e., require specialized engineering and software knowledge and a high-performance computer to run). This work presents a novel deep learning-based battery sizing optimization tool that is designed to help generation asset owners easily assess preliminary sizing considerations for potential battery investments to hybridize their generation facility. The tool uses deep learning to predict revenue over a broad search space of potential battery sizes, estimates capital and operating costs (including accounting for battery degradation), and computes financial performance of each potential battery system investment, recommending a system with maximum financial performance. The tool is tested and validated for hydropower assets. Finally, this tool will help a greater cross-section of industry consider investments in battery systems, increasing their revenue and helping them compete in rapidly evolving electrify markets.

13 HYDRO ENERGY↗
DOE OSTI2025

Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition

In the past decade, artificial intelligence and deep learning have played increasingly prominent roles in materials design and discovery. Among these, generative AI models, known for their ability to create unique and complex structures, have emerged as state-of-the-art tools for materials screening due to their high efficiency and low computational cost. In catalysis, one of the major challenges is identifying promising material candidates within an immense chemical space. This challenge can be addressed using generative approaches, such as diffusion-based inverse design models. In this study, we present a machine learning-guided workflow that employed a diffusion model for the inverse design of bimetallic alloy catalysts for low-carbon ammonia decomposition, a key reaction for ammonia emission control and sustainable hydrogen production. Catalyst candidates were evaluated using nitrogen adsorption energy as the key descriptor, inspired by multiscale modeling. The proposed workflow identified low-cost, environmentally friendly catalysts with excellent catalytic performance, which have been validated theoretically and experimentally. Our framework decoupled the generative and property-prediction components, enhancing both flexibility and accuracy in the catalytic material design process.

Adsorption↗