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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Using Electrochemistry to Benchmark, Understand, and Develop Noble Metal Nanoparticle Syntheses

The complex chemical nature of metal nanoparticle synthesis presents obstacles for the mechanistic understanding of nanoparticle growth and predictive synthesis design, despite significant progress in this area. Real-time characterization of the chemical processes that take place throughout nanoparticle growth will enable progress toward addressing outstanding challenges in metal nanoparticle synthesis, such as mitigating synthetic reproducibility issues, defining chemical mechanisms that direct nanoparticle growth, and designing synthetic conditions for previously unachievable combinations of nanoparticle shape and composition. In this Perspective, we present open-circuit potential (OCP) measurements as an in situ, real-time method for characterizing chemical changes during nanoparticle growth and discuss the method’s strengths in comparison to and in combination with other characterization techniques. We propose the use of OCP measurements as benchmarks for troubleshooting irreproducibility and streamlining synthetic optimization. Finally, we explore possibilities for using the increased parameter space accessible by electrodeposition to accelerate the development of shape-selective nanoparticle syntheses.

benchmarking↗
DOE OSTI2021

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

Abstract Predictive materials synthesis is the primary bottleneck in realizing functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error and there are no known predictive schemes to design synthesis parameters for materials. We use offline reinforcement learning (RL) to predict optimal synthesis schedules, i.e., a time-sequence of reaction conditions like temperatures and concentrations, for the synthesis of semiconducting monolayer MoS 2 using chemical vapor deposition. The RL agent, trained on 10,000 computational synthesis simulations, learned threshold temperatures and chemical potentials for onset of chemical reactions and predicted previously unknown synthesis schedules that produce well-sulfidized crystalline, phase-pure MoS 2 . The model can be extended to multi-task objectives such as predicting profiles for synthesis of complex structures including multi-phase heterostructures and can predict long-time behavior of reacting systems, far beyond the domain of molecular dynamics simulations, making these predictions directly relevant to experimental synthesis.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Experimental Robust Control of Structural Acoustic Radiation

This work addresses the design and application of robust controllers for structural acoustic control. Both simulation and experimental results are presented. H(infinity) and mu-synthesis design methods were used to design feedback controllers which minimize power radiated from a panel while avoiding instability due to unmodeled dynamics. Specifically, high order structural modes which couple strongly to the actuator-sensor path were poorly modeled. This model error was analytically bounded with an uncertainty model, which allowed controllers to be designed without artificial limits on control effort. It is found that robust control methods provide the control designer with physically meaningful parameters with which to tune control designs and can be very useful in determining limits of performance. Experimental results also showed, however, poor robustness properties for control designs with ad-hoc uncertainty models. The importance of quantifying and bounding model errors is discussed.

Cox, David E.↗
NASA NTRS2001

A Method of Integrating Aeroheating into Conceptual Reusable Launch Vehicle Design: Evaluation of Advanced Thermal Protection Techniques for Future Reusable Launch Vehicles

A method for integrating Aeroheating analysis into conceptual reusable launch vehicle (RLV) design is presented in this thesis. This process allows for faster turn-around time to converge a RLV design through the advent of designing an optimized thermal protection system (TPS). It consists of the coupling and automation of four computer software packages: MINIVER, TPSX, TCAT, and ADS. MINIVER is an Aeroheating code that produces centerline radiation equilibrium temperatures, convective heating rates, and heat loads over simplified vehicle geometries. These include flat plates and swept cylinders that model wings and leading edges, respectively. TPSX is a NASA Ames material properties database that is available on the World Wide Web. The newly developed Thermal Calculation Analysis Tool (TCAT) uses finite difference methods to carry out a transient in-depth 1-D conduction analysis over the center mold line of the vehicle. This is used along with the Automated Design Synthesis (ADS) code to correctly size the vehicle's thermal protection system (TPS). The numerical optimizer ADS uses algorithms that solve constrained and unconstrained design problems. The resulting outputs for this process are TPS material types, unit thicknesses, and acreage percentages. TCAT was developed for several purposes. First, it provides a means to calculate the transient in-depth conduction seen by the surface of the TPS material that protects a vehicle during ascent and reentry. Along with the in-depth conduction, radiation from the surface of the material is calculated along with the temperatures at the backface and interior parts of the TPS material. Secondly, TCAT contributes added speed and automation to the overall design process. Another motivation in the development of TCAT is optimization. In some vehicles, the TPS accounts for a high percentage of the overall vehicle dry weight. Optimizing the weight of the TPS will thereby lower the percentage of the dry weight accounted for by the TPS. Also, this will lower the cost of the TPS and the overall cost of the vehicle.

Olds, John R.↗
NASA NTRS2001

Evaluation of Advanced Thermal Protection Techniques for Future Reusable Launch Vehicles

A method for integrating Aeroheating analysis into conceptual reusable launch vehicle RLV design is presented in this thesis. This process allows for faster turn-around time to converge a RLV design through the advent of designing an optimized thermal protection system (TPS). It consists of the coupling and automation of four computer software packages: MINIVER, TPSX, TCAT and ADS. MINIVER is an Aeroheating code that produces centerline radiation equilibrium temperatures, convective heating rates, and heat loads over simplified vehicle geometries. These include flat plates and swept cylinders that model wings and leading edges, respectively. TPSX is a NASA Ames material properties database that is available on the World Wide Web. The newly developed Thermal Calculation Analysis Tool (TCAT) uses finite difference methods to carry out a transient in-depth I-D conduction analysis over the center mold line of the vehicle. This is used along with the Automated Design Synthesis (ADS) code to correctly size the vehicle's thermal protection system JPS). The numerical optimizer ADS uses algorithms that solve constrained and unconstrained design problems. The resulting outputs for this process are TPS material types, unit thicknesses, and acreage percentages. TCAT was developed for several purposes. First, it provides a means to calculate the transient in-depth conduction seen by the surface of the TPS material that protects a vehicle during ascent and reentry. Along with the in-depth conduction, radiation from the surface of the material is calculated along with the temperatures at the backface and interior parts of the TPS material. Secondly, TCAT contributes added speed and automation to the overall design process. Another motivation in the development of TCAT is optimization.

Olds, John R.↗
DOE OSTI2024

Mapping Composition Evolution through Synthesis, Purification, and Depolymerization of Random Heteropolymers

Random heteropolymers (RHPs) consisting of three or more comonomers have been routinely used to synthesize functional materials. While increasing the monomer variety diversifies the side-chain chemistry, this substantially expands the sequence space and leads to ensemble-level sequence heterogeneity. Most studies have relied on monomer composition and simulated sequences to design RHPs, but the questions remain unanswered regarding heterogeneities within each RHP ensemble and how closely these simulated sequences reflect the experimental outcomes. Here, we quantitatively mapped out the evolution of monomer compositions in four-monomer-based RHPs throughout a design-synthesis-purification-depolymerization process. By adopting a Jaacks method, we first determined 12 reactivity ratios directly from quaternary methacrylate RAFT copolymerization experiments to account for the influences of competitive monomer addition and the reversible activation/deactivation equilibria. The reliability of in silico analysis was affirmed by a quantitative agreement (<4% difference) between the simulated RHP compositions and the experimental results. Furthermore, we mapped out the conformation distribution within each ensemble in different solvents as a function of monomer chemistry, composition, and segmental characteristics via high-throughput computation based on self-consistent field theory (SCFT). These comprehensive studies confirmed monomer composition as a viable design parameter to engineer RHP-based functional materials as long as the reactivity ratios are accurately determined and the livingness of RHP synthesis is ensured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Design and chemical synthesis of iodine-containing molecules for application to solar-pumped I* lasers

Research is directed toward the design and synthesis of new media for solar-pumped I* lasers. Since the most effective existing lasants are perfluoroalkyl iodides, a strategy was proposed for the development of improved materials of this type with absorption maxima at 300 nm. Absorption spectra were synthesized and measured for prototypical species containing iodine bound to boron, iron, and cobalt.

Shiner, Christopher S.↗
DOE OSTI2023

Emerging Two-Dimensional Organic Semiconductor-Incorporated Perovskites–A Fascinating Family of Hybrid Electronic Materials

Halide perovskites have attracted a great amount of attention owing to their unique materials chemistry, excellent electronic properties, and low-cost manufacturing. Two-dimensional (2D) halide perovskites, originating from three-dimensional (3D) perovskite structures, are structurally more diverse and therefore create functional possibilities beyond 3D perovskites. The much less restrictive size constraints on the organic component of these hybrid materials particularly provide an exciting platform for designing unprecedented materials and functionalities at the molecular level. In this Perspective, we discuss the concept and recent development of a sub-class of 2D perovskites, namely, organic semiconductor-incorporated perovskites (OSiPs). OSiPs combine the electronic functionality of organic semiconductors with the soft and dynamic halide perovskite lattice, offering opportunities for tailoring the energy landscape, lattice and carrier dynamics, and electron/ion transport properties for various fundamental studies, as well as device applications. Specifically, we summarize recent advances in the design, synthesis, and structural analysis of OSiPs with various organic conjugated moieties as well as the application of OSiPs in photovoltaics, light-emitting devices, and transistors. As a result, challenges and further opportunities for OSiPs in molecular design, integration of novel functionality, film quality, and stability issues are addressed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Controlled Synthesis of SnO 2 Nanocrystals with Tunable Band Gaps

Tin(IV) oxide nanocrystals (SnO 2 NCs) have significant potential in various applications, with their performance closely related to their band gap. The band gap is influenced by the size and shape of the NCs, which can be precisely controlled by adjusting reaction conditions. In this study, we present deliberately designed synthesis protocols to produce high-quality SnO 2 NCs with tunable band gaps using different methods. Key factors affecting the synthesis include control of the oxidizing agent, reaction temperature, solvent selection, and reaction time optimization. The resulting NCs were characterized by using TEM, XRD, XPS, and optical spectroscopy. Notably, SnO 2 NCs synthesized by controlling the oxidizing agent (air injection) in a hot organic solution were smaller in size and exhibited abundant oxygen vacancies. In contrast, extending the reaction time or using ethanol as a solvent in hydrothermal systems facilitated larger spherical or rod-like SnO 2 NCs with fewer oxygen vacancies. Further analysis of the band gap and valence band maximum energy revealed that the abundant vacancies in SnO 2 NCs synthesized with the air-controlled hot organic solution method resulted in a narrower band gap and an upshifted valence band. These synthetic strategies illustrate the potential for deliberately designing SnO 2 NCs with optimized electronic structures for various applications.

band gap↗
DOE OSTI2022

Exploring superconductivity at the edge of magnetic or structural instabilities

Modern research of condensed matters devotes in understanding how properties of complex solids are determined by their structural and electronic degrees of freedom. In the last decade, the discovery of Fe-based high-temperature superconductors as well as the discovery of protected surface state in bulk materials arising from the non-trivial topological electronic structures have brought revolutionary breakthroughs, advancing our understanding of the interplay of structure, band topology, spin and charge degrees of freedom to a new level. Despite the exciting progresses, significant materials challenges remain. To address such challenges, our research funded by this award focuses on the design, synthesis and property characterization of two types of quantum materials. One is quasi-two-dimensional materials with structural/magnetic instability, the other is topological materials, especially the “ideal” ones where only minimum non-trivial bands exist at the Fermi level. The objective of our research is to design quantum materials that lie at the edge of structural/magnetic instabilities as well as the ones with non-trivial band topology, aiming at the discovery of quantum materials with emergent phenomena and the in-depth understanding of the entanglement of band topology and various degrees of freedoms through thermodynamic, transport, X-ray, and neutron measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Bis–Calix[4]pyrroles: Preparation, structure, complexation properties and beyond

Calix[4]pyrrole and its derivatives are key members of the supramolecular Parthenon along with other well-recognized receptor systems, such as crown ethers, cyclodextrins (CDs), cucurbiturils, calixarenes and pillararenes. Calix[4]pyrroles are relatively easy–to–make and widely recognized for their ability to bind anions and ion pairs. Many review papers relating to aspects of calix[4]pyrrole chemistry have been published within the past decades. These reviews have focused primarily on monomeric calix[4]pyrroles. The emergent area of Bis–calix[4]pyrroles, species wherein two calix[4]pyrrole subunits are linked by one or more “walls”, has not benefited from such treatment, even though the species in question often exhibit enhanced binding affinities and selectivities relative to their single calix[4[pyrrole congeners. This review is designed to summarize recent progress involving bis–calix[4]pyrroles. Advances in the design, synthesis, and coordination chemistry of bis–calix[4]pyrroles containing “one wall”, “two walls”, “three walls”, and “four walls”, as well as their possible application in ion recognition, sensing and logic gate construction, will be detailed. Lastly, the hope is that this review will provide a guide for the design and preparation of new multi-component calix[4]pyrrole receptors possessing improved recognition properties, thereby advancing host–guest chemistry in new and useful directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

G-LIMIT

Dynamic modeling and controller design efforts were conducted at the University of Alabama in Huntsville (UAH) on the Glovebox Integrated Microgravity Isolation Technology (g-LIMIT), under NAG8-1598; the funded period of performance was 8/26/98 through 12/31/00. The title of the grant was 'Support of g-LIMIT for Isolation of Space Science Experiments: Dynamic Modeling and Optimal Controller Synthesis.' Design codes were developed for implementation of a steady-state H infinity controller design method using the frequency weighted plant for the MDOF g-LIMIT design case.

Hampton, R. David↗
DOE OSTI2026

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Conceptual design of a lift fan plus lift/cruise fighter aircraft

Results of a design synthesis and mission analysis of a supersonic VTOL fighter aircraft are presented. Propulsive lift is provided by a single turbotip-driven lift fan and deflected thrust from a high performance turbofan cruise engine fitted with an afterburner for supersonic flight. The inlet and thrust diverter in the main engine tail-pipe are seen to be the principal design problems. V/STOL and supersonic design tradeoffs are addressed in lift fan sizing and placement, reaction and aerodynamic control sizing, fuselage volume requirements, and area ruling. Range and turn rate are used as figures of merit.-

Hill, G. C.↗