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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Catalytically Active Site Mapping Realized through Energy Transfer Modeling

Abstract The demands of a sustainable chemical industry are a driving force for the development of heterogeneous catalytic platforms exhibiting facile catalyst recovery, recycling, and resilience to diverse reaction conditions. Homogeneous‐to‐heterogeneous catalyst transitions can be realized through the integration of efficient homogeneous catalysts within porous matrices. Herein, we offer a versatile approach to understanding how guest distribution and evolution impact the catalytic performance of heterogeneous host–guest catalytic platforms by implementing the resonance energy transfer (RET) concept using fluorescent model systems mimicking the steric constraints of targeted catalysts. Using the RET‐based methodology, we mapped condition‐dependent guest (re)distribution within a porous support on the example of modular matrices such as metal–organic frameworks (MOFs). Furthermore, we correlate RET results performed on the model systems with the catalytic performance of two MOF‐encapsulated catalysts used to promote CO 2 hydrogenation and ring‐closing metathesis. Guests are incorporated using aperture‐opening encapsulation, and catalyst redistribution is not observed under practical reaction conditions, showcasing a pathway to advance catalyst recyclability in the case of host–guest platforms. These studies represent the first generalizable approach for mapping the guest distribution in heterogeneous host–guest catalytic systems, providing a foundation for predicting and tailoring the performance of catalysts integrated into various porous supports.

Thompson, William J.↗
DOE OSTI2024

Catalytically Active Site Mapping Realized through Energy Transfer Modeling

Abstract The demands of a sustainable chemical industry are a driving force for the development of heterogeneous catalytic platforms exhibiting facile catalyst recovery, recycling, and resilience to diverse reaction conditions. Homogeneous‐to‐heterogeneous catalyst transitions can be realized through the integration of efficient homogeneous catalysts within porous matrices. Herein, we offer a versatile approach to understanding how guest distribution and evolution impact the catalytic performance of heterogeneous host–guest catalytic platforms by implementing the resonance energy transfer (RET) concept using fluorescent model systems mimicking the steric constraints of targeted catalysts. Using the RET‐based methodology, we mapped condition‐dependent guest (re)distribution within a porous support on the example of modular matrices such as metal–organic frameworks (MOFs). Furthermore, we correlate RET results performed on the model systems with the catalytic performance of two MOF‐encapsulated catalysts used to promote CO 2 hydrogenation and ring‐closing metathesis. Guests are incorporated using aperture‐opening encapsulation, and catalyst redistribution is not observed under practical reaction conditions, showcasing a pathway to advance catalyst recyclability in the case of host–guest platforms. These studies represent the first generalizable approach for mapping the guest distribution in heterogeneous host–guest catalytic systems, providing a foundation for predicting and tailoring the performance of catalysts integrated into various porous supports.

Thompson, William J.↗
DOE OSTI2026

A non-intrusive framework using acoustic signals and deep learning for boiling diagnostics in visual-limited environments

Accurate monitoring of boiling heat transfer is critical for safeguarding high-power systems operating in environments where conventional optical diagnostics are hindered by radiation fields or restricted visual accessibility. This study presents a non-intrusive framework that integrates hydroacoustic sensing with deep learning to infer near-wall boiling characteristics and enable predictive thermal assessment without visual access. In a prototypical subcooled flow-boiling facility representative of the Isotope Production Facility (IPF) at Los Alamos, hydrophones capture boiling-induced acoustic emissions that are transformed into background-removed Short-Time Fourier Transform (STFT) spectrograms. A convolutional neural network (CNN) then regresses heat flux, wall superheat, and key bubble parameters directly from these spectrograms. The CNN achieved predictive accuracy under nominal conditions and demonstrated robustness and generalization under acoustic noise for Signal-to-Noise Ratios (SNRs) down to approximately 0 dB. When integrated into an ANSYS CFX wall-boiling model, the acoustically inferred parameters reproduced boiling curve and critical heat flux (CHF) values consistent with image-based benchmarks. Furthermore, the model retained reliable performance under moderate variations in bulk temperature, flow rate, and hydrophone placement, confirming its generalizability across practical boundary conditions. These results demonstrate the feasibility of hydroacoustic-based deep learning as a viable path toward real-time, radiation-tolerant boiling diagnostics and predictive thermal safety assessment in inaccessible systems such as the IPF.

42 ENGINEERING↗
NASA NTRS2000

Laminar Diffusion Flame Studies (Ground- and Space-Based Studies)

Laminar diffusion flames are of interest because they provide model flame systems that are far more tractable for analysis and experiments than more practical turbulent diffusion flames. Certainly, understanding flame processes within laminar diffusion flames must precede understanding these processes in more complex turbulent diffusion flames. In addition, many properties of laminar diffusion flames are directly relevant to turbulent diffusion flames using laminar flamelet concepts. Laminar jet diffusion flame shapes (luminous flame boundaries) have been of particular interest since the classical study of Burke and Schumann because they are a simple nonintrusive measurement that is convenient for evaluating flame structure predictions. Thus, consideration of laminar flame shapes is undertaken in the following, emphasizing conditions where effects of gravity are small, due to the importance of such conditions to practical applications. Another class of interesting properties of laminar diffusion flames are their laminar soot and smoke point properties (i.e., the flame length, fuel flow rate, characteristic residence time, etc., at the onset of soot appearance in the flame (the soot point) and the onset of soot emissions from the flame (the smoke point)). These are useful observable soot properties of nonpremixed flames because they provide a convenient means to rate several aspects of flame sooting properties: the relative propensity of various fuels to produce soot in flames; the relative effects of fuel structure, fuel dilution, flame temperature and ambient pressure on the soot appearance and emission properties of flames; the relative levels of continuum radiation from soot in flames; and effects of the intrusion of gravity (or buoyant motion) on emissions of soot from flames. An important motivation to define conditions for soot emissions is that observations of laminar jet diffusion flames in critical environments, e.g., space shuttle and space station facilities, cannot involve soot emitting flames in order to ensure that test chamber windows used for experimental observations are not blocked by soot deposits, thereby compromising unusually valuable experimental results. Another important motivation to define conditions where soot is present in diffusion flames is that flame chemistry, transport and radiation properties are vastly simplified when soot is absent, making such flames far more tractable for detailed numerical simulations than corresponding soot-containing flames. Motivated by these observations, the objectives of this phase of the investigation were as follows: (1) Observe flame-sheet shapes (the location of the reaction zone near phi=1) of nonluminous (soot free) laminar jet diffusion flames in both still and coflowing air and use these results to develop simplified models of flame-sheet shapes for these conditions; (2) Observe luminous flame boundaries of luminous (soot-containing) laminar jet diffusion flames in both still and coflowing air and use these results to develop simplified models of luminous flame boundaries for these conditions. In order to fix ideas here, maximum luminous flame boundaries at the laminar smoke point conditions were sought, i.e., luminous flame boundaries at the laminar smoke point; (3) Observe effects of coflow on laminar soot- and smoke-point conditions because coflow has been proposed as a means to control soot emissions and minimize the presence of soot in diffusion flames.

Dai, Z.↗
DOE OSTI2026

Intrinsic kinetics of water-inhibited ultra-lean methane oxidation over PtPd-Mg/ θ -Al 2 O 3 catalyst

Here, this study develops intrinsic methane oxidation kinetics for ultra-lean methane conditions in the presence of water over a highly active and stable PtPd–Mg/θ-Al 2 O 3 catalyst. Comprehensive laboratory experiments were conducted over a wide range of methane concentrations (150–1200 ppm CH 4 ), water contents (1–5% H 2 O), and industrially relevant space velocities (80,000 ≤ GHSV ≤ 160,000 h -1 ). These systematic experiments informed a two-dimensional, axisymmetric, multiscale reactor model that was used to develop and validate methane oxidation kinetics under practically relevant conditions, including non-isothermal operation and high conversion regimes. Combined experimental and modeling results revealed significant intraparticle diffusion resistance and transport-induced reaction exotherm at elevated temperatures, which limited catalyst utilization despite high intrinsic activity. These transport effects were explicitly incorporated into the reactor model, enabling accurate estimation of intrinsic kinetic parameters without reliance on conventional effectiveness-factor corrections. The resulting kinetic model successfully captured both kinetically controlled and mass-transfer-limited regimes and reliably predicted CH 4 conversion across broad ranges of temperature, methane concentration, and water content

Heat and mass transfer limitations↗
DOE OSTI2023

The α-WC(0001) Surface as a Hydrogen Sponge: A First Principle Study of H 2 Dissociation and Formation of Low and High Coverages

Tungsten carbide (WC) displays a Pt-like behavior in catalysis, applied in hydrogenation processes. Numerous theoretical studies have modeled the behavior and use of adsorbed hydrogen without obtaining a general picture, missing basic links between H 2 dissociation and generation of high surface coverage (Θ H >0.5 ML). Here, in this study, the capability of C- and W-terminations of the α-WC(0001) surface is analyzed to dissociate several H 2 molecules to produce coverages, Θ H , ranging from low to very high values (0.13<Θ H <2.00 ML). Density functional theory and an ab initio atomistic thermodynamic were used to achieve the conditions for H 2 dissociation. The WC–C surface has higher capacity to dissociate H 2 molecules than WC–W. However, both surfaces can reach full surface coverage, Θ H =1 ML, at mild ambient conditions, T=300 K and P=1 atm, and even up to 500 K at low and high pressures. The H-adatoms on WC–W are more labile than on WC–C. The binding of adsorbates is hindered at high Θ H , implying a need to modulate Θ H according to the application. The results give the basis to understand the capabilities of WC-based catalysts in hydrogenation-related reactions, with the advantage of WC being a hydrogen reservoir at mild practical catalytic conditions.

03 NATURAL GAS↗
NASA NTRS2016

Isokinetic TWC Evaporator Probe: Calculations and Systemic Uncertainty Analysis

A new Isokinetic Total Water Content Evaporator (IKP2) was downsized from a prototype instrument, specifically to make airborne measurements of hydrometeor total water content (TWC) in deep tropical convective clouds to assess the new ice crystal Appendix D icing envelope. The probe underwent numerous laboratory and wind tunnel investigations to ensure reliable operation under the difficult high altitude/speed/TWC conditions under which other TWC instruments have been known to either fail, or have unknown performance characteristics and the results are presented in a companion paper. This paper presents the equations used to determine the total water content (TWC) of the sampled atmosphere from the values measured by the IKP2 or necessary ancillary data from other instruments. The uncertainty in the final TWC is determined by propagating the uncertainty in the measured values through the calculations to the final result. Two techniques were used and the results compared. The first is a typical analytical method of propagating uncertainty and the second performs a Monte Carlo simulation. The results are very similar with differences that are insignificant for practical purposes. The uncertainty is between 2 percent and 3 percent at most practical operating conditions. The capture efficiency of the IKP2 was also examined based on a computational fluid dynamic simulation of the original IKP and scaled down to the IKP2. Particles above 24 microns were found to have a capture efficiency greater than 99 percent at all operating conditions.

Aircraft Icing↗
NASA NTRS2016

Isokinetic TWC Evaporator Probe: Calculations and Systemic Uncertainty Analysis

A new Isokinetic Total Water Content Evaporator (IKP2) was downsized from a prototype instrument, specifically to make airborne measurements of hydrometeor total water content (TWC) in deep tropical convective clouds to assess the new ice crystal Appendix D icing envelope. The probe underwent numerous laboratory and wind tunnel investigations to ensure reliable operation under the difficult high altitude/speed/TWC conditions under which other TWC instruments have been known to either fail, or have unknown performance characteristics and the results are presented in a companion paper (Ref. 1). This paper presents the equations used to determine the total water content (TWC) of the sampled atmosphere from the values measured by the IKP2 or necessary ancillary data from other instruments. The uncertainty in the final TWC is determined by propagating the uncertainty in the measured values through the calculations to the final result. Two techniques were used and the results compared. The first is a typical analytical method of propagating uncertainty and the second performs a Monte Carlo simulation. The results are very similar with differences that are insignificant for practical purposes. The uncertainty is between 2 and 3 percent at most practical operating conditions. The capture efficiency of the IKP2 was also examined based on a computational fluid dynamic simulation of the original IKP and scaled down to the IKP2. Particles above 24 micrometers were found to have a capture efficiency greater than 99 percent at all operating conditions.

Meteorological Instrument↗
NASA NTRS1995

Bend stress relaxation and tensile primary creep of a polycrystalline alpha-SiC fiber

Understanding the thermomechanical behavior (creep and stress relaxation) of ceramic fibers is of both practical and basic interest. On the practical level, ceramic fibers are the reinforcement for ceramic matrix composites which are being developed for use in high temperature applications. It is important to understand and model the total creep of fibers at low strain levels where creep is predominantly in the primary stage. In addition, there are many applications where the component will only be subjected to thermal strains. Therefore, the stress relaxation of composite consituents in such circumstances will be an important factor in composite design and performance. The objective of this paper is to compare and analyze bend stress relaxation and tensile creep data for alpha-SiC fibers produced by the Carborundum Co. (Niagara Falls, NY). This fiber is of current technical interest and is similar in composition to bulk alpha-SiC which has been studied under compressive creep conditions. The temperature, time, and stress dependences will be discussed for the stress relaxation and creep results. In addition, some creep and relaxation recovery experiments were performed in order to understand the complete viscoelastic behavior, i.e. both recoverable and nonrecoverable creep components of these materials. The data will be presented in order to model the deformation behavior and compare relaxation and/or creep behavior for relatively low deformation strain conditions of practical concern. Where applicable, the tensile creep results will be compared to bend stress relaxation data.

Hee Man, Yun↗
DOE OSTI2025

Electrochemical Oxidation in Garnet-Type Solid Electrolyte by Formation of Point Defects

All-solid-state batteries hold greater promise for improving safety and energy density over conventional battery technology employing organic liquid electrolytes. One of the required features of a Li + conducting solid electrolyte is electrochemical stability, attained thermodynamically or kinetically, within the targeted operating voltage and temperature ranges. Therefore, understanding of the oxidative or reductive degradation mechanism is important to allow the design of stable solid electrolyte materials. This work contributes to building an understanding of the oxidative degradation mechanism in lithium solid electrolytes at cell operating conditions. Here, we have focused on resolving the oxidative decomposition mechanism of Al-doped lithium garnet Li 6.28 Al 0.24 La 3 Zr 2 O 12 (LLZO) as a state-of-the-art inorganic ceramic electrolyte. By combining experimental and computational analyses, we show that oxidation of LLZO occurs by simultaneous loss of oxygen and lithium from the structure, resulting in substoichiometric LLZO, at a moderate temperature (80 °C) and a high electrode potential (4.3 V vs Li/Li + ). Based on X-ray absorption and diffraction analyses, we find that the zirconium coordination shells in LLZO contract while the crystal structure experiences positive chemical strain upon electrochemical oxidation. The results from ex situ structural characterization of both the local structure and crystal symmetry are supported by a substoichiometric LLZO with lithium and oxygen vacancies, modeled by density functional theory (DFT) calculations. These chemical and structural changes in LLZO suppress effective lithium-ion conductivity by an order of magnitude. Formation of lithium and oxygen vacancies in LLZO upon electrochemical oxidation is different from prior thermodynamic predictions of phase decomposition of LLZO. The difference here is that the experiments were conducted at near-room temperature, which can hinder the kinetics of phase separation, and thus, the resultant LLZO solid electrolyte is still single-phase but substoichiometric in Li and O. In conclusion, these findings contribute an important degradation mechanism of the electrolyte, relevant for practical operational conditions of solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An Extremely Stable, Highly Soluble Monosubstituted Anthraquinone for Aqueous Redox Flow Batteries

An extremely stable, energy-dense (53.6 Ah L –1 , 2 M transferrable electrons), low crossover (permeability of <1 × 10 –13 cm 2 s –1 using Nafion 212 (Nafion is a trademark polymer from DuPont)), and potentially inexpensive anthraquinone with 2-2-propionate ether anthraquinone structure (abbreviated 2-2PEAQ) is synthesized and extensively evaluated under practically relevant conditions for use in the negolyte of an aqueous redox flow battery. 2-2PEAQ shows a high stability with a fade rate of 0.03–0.05% per day at different applied current densities, cut-off voltage windows, and concentrations (0.1 and 1.0 M ) in both a full cell paired with a ferro/ferricyanide posolyte as well as a symmetric cell. 2-2PEAQ is further shown to have extreme long-term stability, losing only ≈0.01% per day when an electrochemical rejuvenation strategy is employed. From post-mortem analysis (nuclear magnetic resonance (NMR), liquid chromatography–mass spectrometry (LC-MS), and cyclic voltammetry (CV)) two degradation mechanisms are deduced: side chain loss and anthrone formation. 2-2PEAQ with the ether linkages attached on carbons non-adjacent to the central ring is found to have three times lower fade rate compared to its isomer with ether linkages on the carbon adjacent to the central quinone ring. Here, the present study introduces a viable negolyte candidate for grid-scale aqueous organic redox flow batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Tracing the transient reaction kinetics of adsorbed species by in situ/operando infrared spectroscopy

The dynamic reaction behavior (i.e., transient responses) of IR-observable adsorbed species and gaseous products obtained from transient kinetic studies provide valuable kinetic and mechanistic information, namely: the abundance of active intermediates and their reactivity distribution, the chemical structure of IR-observable active and spectator species, the sequence of their formation, and the kinetically significant and rate-determining step under reaction conditions of practical catalysis. We discuss the use of transient response data to elucidate the reaction mechanisms of several gas-solid reactions: CO/H 2 , CO/H 2 /C 2 H 4 , photocatalytic oxidation of ethanol, and the CO 2 -amine reaction. The IR coupled with transient kinetic techniques is especially useful for investigating the mechanisms of photocatalytic reactions because both photogenerated electrons and many adsorbed species are IR-active (exhibiting measurable IR bands), and their evolution occurs on a time scale of seconds at ambient temperature. We highlight the key features and limitations of in situ IR with transient kinetics, as well as their significance in catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Advancements in cerium/titanium metal-organic frameworks: Unparalleled stability in CO oxidation

Due to the excellent catalytic properties of Ce-based materials, the development of thermally stable metal-organic frameworks (MOFs) based on Ce-oxo clusters has attracted significant attention but remains challenging. In this work, we report the synthesis of an unreported Ce 4 Ti 2 -TMA (Ce IV 4 Ti IV 2 O 4 (OH) 4 (C(CH 3 ) 3 COO) 12 ·3H 2 O·3MeCN) cluster, which serves as an ideal source for the assembly of robust Ce/Ti-MOFs. Using this cluster, we constructed two isostructural MOFs, denoted as NU-3000 and NU-3001. Single-crystal X-ray diffraction analysis confirms these MOFs as mesoporous structures with 12-coordinated Ce 3 Ti 3 nodes. Furthermore, structural analysis reveals a plane triangular node structure that likely contributes to the excellent thermal stability of these MOFs. Finally, both MOFs show catalytic activity toward high-temperature (250°C) CO oxidation and maintain significant porosity, emphasizing the thermal stability of these materials under practical catalytic conditions. Furthermore, the straightforward synthesis of thermally robust Ce/Ti-MOFs from the Ce 4 Ti 2 -TMA cluster will pave the way for future Ce/Ti-MOF-based catalyst development.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Penetrant competition and plasticization in membranes: How negatives can be positives in natural gas sweetening

Membranes are attractive for upgrading natural gas; however, the gas permeation processes through membranes are challenging to control. The coexistence of condensable H 2 S and CO 2 typically causes membrane performance to decline under practical feed conditions, due to uncontrolled penetrant competition and undesired plasticization of the membrane polymer matrix. In this paper, we report a strategy to successfully transform these apparent negatives, i.e. plasticization and penetrant competition, into positives that boost the natural gas sweetening efficiency of membranes greatly. Our strategy is to disperse engineered metal organic framework (MOF) fillers into designed polymer matrices to form hybrid membranes, which promote the permeation of both H 2 S and CO 2 but hinder CH 4 permeation. Moreover, uniformly dispersed MOF fillers also significantly alter the plasticization responses of polymer matrices, enabling controlled plasticization benefits. Ultimately, we illustrate a highly tunable MOF-polymer hybrid membrane platform that meets the diverse natural gas sweetening requirements under aggressive conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward Hot Carrier Extraction in Intervalley Photovoltaic Devices

InGaAs heterostructures have demonstrated the means to maintain hot carrier behavior under practical operating conditions via valley photovoltaics. However, enhancing the extraction to create a fully operational hot carrier solar cell requires an enhanced understanding of the barriers inside such devices. A set of four InGaAs heterostructures altering the n + top layer of the structure has been produced to enable comparative analysis of the current density-voltage characterization and the relationship to the band and valley alignments.

14 SOLAR ENERGY↗
DOE OSTI2025

Enabling ambient stability and quantum integration of organometallic magnonic ferrimagnets via atomic layer encapsulation

Magnons, the quanta of spin waves in magnetic materials, are promising for hybrid quantum systems by bridging electromagnetic and spin degrees of freedom. The organometallic ferrimagnet vanadium tetracyanoethylene (V[TCNE] x , x ≈ 2) is especially well-suited for quantum magnonics due to its low Gilbert damping and substrate versatility. However, its rapid chemical degradation in ambient conditions hinders practical applications. Incumbent encapsulation methods provide some protection, but are bulky, obscure intrinsic properties of V[TCNE] x , introduce thermal stress at cryogenic temperatures, and complicate microwave device integration. Here, we demonstrate that ultrathin alumina films deposited via low-temperature atomic layer deposition effectively protect V[TCNE] x by preserving its magnetic and magnonic properties following ambient exposure. The sub-100 nm transparent films also enable advanced spectroscopy, magnetometry, and cavity magnonic measurements that reveal the intrinsic properties of V[TCNE] x . This encapsulation strategy advances molecule-based quantum information science by providing a robust route toward scalable, monolithic integration in hybrid quantum technologies.

magnetic materials↗
DOE OSTI2020

Understanding of A-site deficiency in layered perovskites: promotion of dual reaction kinetics for water oxidation and oxygen reduction in protonic ceramic electrochemical cells

Protonic ceramic electrochemical cells (PCECs) are promising solid-state energy conversion devices which enable the conversion of energy between electricity and hydrogen at intermediate temperatures. Rapid conversion between chemical and electrical energy via PCEC technology will assist in overcoming grand challenges in energy storage. To achieve highly efficient reversible operation between hydrogen production and electricity generation, boosting water-oxidation and oxygen reduction activities of the oxygen electrode while maintaining the durable operation is one of the early-stage technical opportunities. In this study, an A-site deficient layered perovskite (PrBa 0.8 Ca 0.2 ) 0.95 Co 2 O 6–δ has been developed as an oxygen electrode for a PCEC which presents superior electrochemical performances. The electrolysis current density reached as high as –0.72 A cm –2 at 1.3 V, and a peak power density of 0.540 W cm –2 was obtained at 600 °C in electrolysis and fuel cell mode, respectively. The PCEC with the new electrode shows good durability under practical operating conditions for 160 hours in both operating modes with no observable degradation. Here, the reversibility between the electrolysis and fuel cell mode is also successfully demonstrated.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Design principles for self-forming interfaces enabling stable lithium-metal anodes

Significance It is possible to nearly double the energy density of existing lithium-ion batteries by using lithium metal anodes. However, it has been known for decades that the lithium dendrites and mossy lithium formed during charging (electrodeposition) limit the cycle life of the batteries. It is important to change the growth behavior of lithium metal, which is closely related to the properties of the solid–electrolyte interface (SEI) formed via spontaneous reactions between the lithium metal and the electrolyte. In this experimental-modeling integrated study, we reveal the design principles of the SEI that facilitates the dendrite-free and dense deposition of lithium and demonstrate one of the best cycling performances of lithium metal anode to date under practically relevant conditions.

25 ENERGY STORAGE↗