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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 OSTI2025

Kinetic analyses for solid-state phase transition of metastable amorphous-AlO x (2.5 < x ≤ 3.0) nanostructures into crystalline alumina polymorphs

Solid-solid phase change materials (SS-PCMs) hold promise for energy storage/dissipation in batteries and energetic materials. Yet, phase change kinetics for SS-PCMs undergoing metastable to semi-stable/stable phase transformations remain relatively ill-studied because trapping metastable phases remain challenging. Recently, we demonstrated the kinetic entrapment and stabilization of a highly disordered and amorphous Al-oxide phase m-AlO x @C (x~2.5-3.0) via laser ablation synthesis in solution (LASiS). We report here, to our knowledge, the first chemical kinetics analysis for S-S phase transition of the m-AlO 3 @C nanocomposites (< 5–8 nm sizes) into semi-stable equilibrium alumina phases (θ/γ-Al 2 O 3 ) via disproportionation reaction, while releasing excess trapped gases. Our results indicate the atomic density of the AlO 3 structures to be ~5–10 times less than that of the final Al 2 O 3 phases, which led to the hypothesis of a volume shrinkage process during their phase transition. Temperature-dependent X-ray diffraction studies reveal the high-temperature phase transition for m-AlO 3 → θ/γ-Al 2 O 3 to follow contracting volume kinetics model, thereby validating our earlier hypothesis. Using the geometric volume contraction model, reaction kinetics analyses from Arrhenius plots reveal the activation energy barrier for the phase transition to be ~270±11 kJ/mol. This makes the activation energy barrier nearly identical to the oxidation of micron-sized Al particles.

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

Effect of energetic ions on edge-localized modes in tokamak plasmas

The most efficient and promising operational regime for the International Thermonuclear Experimental Reactor tokamak is the high-confinement mode. In this regime, however, periodic relaxations of the plasma edge can occur. These edge-localized modes pose a threat to the integrity of the fusion device. Here we reveal the strong impact of energetic ions on the spatio-temporal structure of edge-localized modes in tokamaks using nonlinear hybrid kinetic–magnetohydrodynamic simulations. A resonant interaction between the fast ions at the plasma edge and the electromagnetic perturbations from the edge-localized mode leads to an energy and momentum exchange. Energetic ions modify, for example, the amplitude, frequency spectrum and crash timing of edge-localized modes. The simulations reproduce some observations that feature abrupt and large edge-localized mode crashes. The results indicate that, in the International Thermonuclear Experimental Reactor, a strong interaction between the fusion-born alpha particles and ions from neutral beam injection, a main heating and fast particle source, is expected with predicted edge-localized mode perturbations. This work advances the understanding of the physics underlying edge-localized mode crashes in the presence of energetic particles and highlights the importance of including energetic ion kinetic effects in the optimization of edge-localized mode control techniques and regimes that are free of such modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Identifying Dense NiSe 2 /CoSe 2 Heterointerfaces Coupled with Surface High-Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe 2 /CoSe 2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni$^{2+}$ can be more easily activated than Co$^{2+}$) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory

Radical-radical abstractions in hydrocarbon oxidation chemistry are disproportionation reactions that are generally exothermic with little or no barrier yet are underappreciated and poorly studied. Such challenging multireference electronic structure problems are tackled here using the recently developed state-specific multireference coupled cluster methods Mk-MRCCSD and Mk-MRCCSD(T), as well as the companion perturbation theory Mk-MRPT2 and the established MRCISD, MRCISD+Q, and CASPT2 approaches. Reaction paths are investigated for five prototypes involving radical-radical hydrogen abstraction: H + BeH → H 2 + Be, H + NH 2 → H 2 + NH, CH 3 + C 2 H 5 → CH 4 + C 2 H 4 , H + C2H 5 → H 2 + C 2 H 4 , and H + HCO → H 2 + CO. Full configuration interaction (FCI) benchmark computations for the H + BeH, H + NH 2 , and H + HCO reactions prove that Mk-MRCCSD(T) provides superior accuracy for the interaction energies in the entrance channel, with mean absolute errors less than 0.3 kcal mol(-1) and percentage deviations less than 10% over the fragment separations of relevance to kinetics. To facilitate combustion studies, energetics for the CH 3 + C 2 H 5 , H + C 2 H 5 , and H + HCO reactions were computed at each level of theory with correlation-consistent basis sets (cc-pVXZ, X = T, Q 5) and extrapolated to the complete basis set (CBS) limit. These CBS energies were coupled with CASPT2 projected vibrational frequencies along a minimum energy path to obtain rate constants for these three reactions. The rigorous Mk-MRCCSD(T)/CBS results demonstrate unequivocally that these three reactions proceed with no barrier in the entrance channel, contrary to some earlier predictions. Mk-MRCCSD(T) also reveals that the economical CASPT2 method performs well for large interfragment separations but may deteriorate substantially at shorter distances.

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

Subdiffusive High-Pressure Hydrogen Gas Dynamics in Elastomers

We report elastomeric rubber materials serve a vital role as sealing materials in the hydrogen storage and transport infrastructure. With applications including O-rings and hose liners, these components are exposed to pressurized hydrogen at a range of temperatures, cycling rates, and pressure extremes. High-pressure exposure and subsequent rapid decompression often lead to cavitation and stress-induced damage of the elastomer due to localization of the hydrogen gas. Here, we use all-atom classical molecular dynamics simulations to assess the impact of compositional variations on gas diffusion within the commonly used elastomer ethylene–propylene–diene monomer (EPDM). With the aim to build a predictive understanding of precursors to cavitation and to motivate material formulations that are less sensitive to hydrogen-induced failure, we perform systematic simulations of gas dynamics in EPDM as a function of temperature, gas concentration, and cross-link density. Our simulations reveal anomalous, subdiffusive hydrogen motion at pressure and intermediate times. We identify two groups of gas with different mobilities: one group exhibiting high mobility and one group exhibiting low mobility due to their motion being impeded by the polymer. With decreasing temperatures, the low-mobility group shows increased gas localization, the necessary precursor for cavitation damage in these materials. At lower temperatures, increasing cross-link density led to greater hydrogen gas mobility and a lower fraction of caged hydrogen, indicating that increasing cross-link density may reduce precursors to cavitation. Finally, we use a two-state kinetic model to determine the energetics associated with transitions between these two mobility states.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Verification of global gyrokinetic simulation of low frequency mode excited by thermal plasma in spherical tokamak

A low frequency Alfven eigenmode in the ST40 spherical tokamak (ST) is found to be resonantly excited by thermal ions from global gyrokinetic GTC simulations. The analyses of phase-space resonances and wave-particle energy exchanges show that the Beta-induced Alfvén-Acoustic Eigenmode (BAAE) is primarily driven unstable by thermal ions, but is stabilized by energetic particles (EPs). When all kinetic effects are artificially suppressed, GTC simulations in the ideal magnetohydrodynamic (MHD) limit confirm the existence of the MHD eigenmode with a frequency in the BAAEs gap, as previously found by the ideal MHD code NOVA. The kinetic effects of thermal ions induce a frequency downshift compared to the stable BAAE in the MHD simulations. These results support the verification for global gyrokinetic simulations of the BAAE in the ST. However, the simulations do not explain the experimental observations of the BAAE in the ST40, possibly owing to the limitation of the collisionless gyrokinetic Monte Carlo model for the EPs.

Alfvén eigenmode↗
NASA NTRS2014

Human Performance in Simulated Reduced Gravity Environments

NASA is currently designing a new space suit capable of working in deep space and on Mars. Designing a suit is very difficult and often requires trade‐offs between performance, cost, mass, and system complexity. Our current understanding of human performance in reduced gravity in a planetary environment (the moon or Mars) is limited to lunar observations, studies from the Apollo program, and recent suit tests conducted at JSC using reduced gravity simulators. This study will look at our most recent reduced gravity simulations performed on the new Active Response Gravity Offload System (ARGOS) compared to the C‐9 reduced gravity plane. Methods: Subjects ambulated in reduced gravity analogs to obtain a baseline for human performance. Subjects were tested in lunar gravity (1.6 m/sq s) and Earth gravity (9.8 m/sq s) in shirt‐sleeves. Subjects ambulated over ground at prescribed speeds on the ARGOS, but ambulated at a self‐selected speed on the C‐9 due to time limitations. Subjects on the ARGOS were given over 3 minutes to acclimate to the different conditions before data was collected. Nine healthy subjects were tested in the ARGOS (6 males, 3 females, 79.5 +/- 15.7 kg), while six subjects were tested on the C‐9 (6 males, 78.8 +/- 11.2 kg). Data was collected with an optical motion capture system (Vicon, Oxford, UK) and was analyzed using customized analysis scripts in BodyBuilder (Vicon, Oxford, UK) and MATLAB (MathWorks, Natick, MA, USA). Results: In all offloaded conditions, variation between subjects increased compared to 1‐g. Kinematics in the ARGOS at lunar gravity resembled earth gravity ambulation more closely than the C‐9 ambulation. Toe‐off occurred 10% earlier in both reduced gravity environments compared to earth gravity, shortening the stance phase. Likewise, ankle, knee, and hip angles remained consistently flexed and had reduced peaks compared to earth gravity. Ground reaction forces in lunar gravity (normalized to Earth body weight) were 0.4 +/- 0.2 on the ARGOS, but only 0.2 +/- 0.1 on the C‐9. Discussion: Gait analysis showed differences in joint kinematics and temporal‐spatial parameters between the reduced gravity simulators and with respect to earth gravity. Although most of the subjects chose a somewhat unique ambulation style as a result of learning to ambulate in a new environment, all but two were consistent with keeping an Earth‐like gait. Learning how reduced gravity affects ambulation will help NASA to determine optimal suit designs, influence mission planning, help train crew, and may shed light on the underlying methods the body uses to optimize gait for energetic efficiency. Conclusion: Kinematic and kinetic analysis demonstrated noteworthy differences between an offloaded environment and 1‐g, as would be expected. The analysis showed a trend to change the ambulation style in an offloaded environment to a rolling‐loping walk (resembling crosscountry skiing) with increased swing time. This ambulation modification, particularly in the ARGOS, indicated that the relative kinetic energy of the subject was increased, on average, per the static body weight compared to the 1‐g condition. How much of this was influenced by the active offloading of the ARGOS system is unknown.

Cowley, Matthew↗
DOE OSTI2020

Interpreting Tafel behavior of consecutive electrochemical reactions through combined thermodynamic and steady state microkinetic approaches

Assessing the reaction pathway of multi-electron-transfer reactions is an essential yet difficult task for the rational design of electrocatalysts. In this work, we develop a heuristic approach that combines thermodynamic adsorption energetics calculated through density functional theory with microkinetic modeling using the steady state approximation to interpret the potential-dependent Tafel behavior of consecutive electrochemical reactions. In doing so, we introduce a kinetic framework for ab initio calculations that ensures self-consistent adsorption energetics based on kinetically limited adsorbate coverages. The approach is applied to experimental results on CoO x (OH) 2-x single crystal electrocatalyst particles yielding coverage dependent mechanistic information and identification of the rate-limiting step with standard rate constants for the oxygen evolution reaction on the ($11\bar{2}0$) surfaces of the β-Co(OH) 2 , β-CoOOH, and CoO 2 bulk phases. Finally, this generalizable method enables catalyst benchmarking based on determining the active species involved and associated intrinsic reaction rate constants in consecutive multi-electron-transfer reactions.

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

Frequency multiplication with toroidal mode number of kink/fishbone modes on a static HL-2A-like tokamak

In the presence of energetic particles (EPs), the long-lived mode (LLM) frequency multiplication with n = 1, 2, 3, or higher is often observed on HL-2A, where n is the toroidal mode number. Hybrid kinetic-MHD model simulations of the energetic particle (EP) driven kink/fishbone modes on a static HL-2A-like tokamak using NIMROD code find that when the background plasma pressure is relatively high, and the EP pressure and the beam energy are relatively low, the mode frequency increases almost linearly with EP pressure, and the frequency is proportional to n (‘frequency multiplication’), even in the absence of any equilibrium plasma rotation. In addition, the frequency multiplication persists as the safety factor at the magnetic axis q 0 varies. In the absence of EPs, the growth rate of the 1/1 mode is the largest; however, as the EP pressure increases, the growth rate of 2/2 modes or 3/3 modes becomes dominant, suggesting that higher-n modes are more vulnerable to EPs. These results may shed light on the understanding of the toroidal mode number dependence of kink/fishbone modes in the advanced scenarios of tokamaks with weak or reversed central magnetic shear.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Saturation of fishbone instability through zonal flows driven by energetic particle transport in tokamak plasmas

Gyrokinetic and kinetic-MHD simulations are performed for the fishbone instability in the DIII-D discharge #178631, chosen for validation of first-principles simulations to predict the energetic particle (EP) transport in an ITER prefusion baseline scenario. Fishbone modes are found to generate zonal flows, which dominate the fishbone saturation. The underlying mechanisms of the two-way fishbone-zonal flows nonlinear interplay are discussed in details. Numerical and analytical analyses identify the fishbone-induced EP redistribution as the dominant generation mechanism for zonal flows. The zonal flows modify the nonlinear dynamics of phase space zonal structures, which reduces the amount of EPs able to resonate with the mode, leading to an early fishbone saturation. Simulation results including zonal flows agree quantitatively with DIII-D experimental measurements of the fishbone saturation amplitude and EP transport, supporting this novel saturation mechanism by self- generated zonal flows. Moreover, the wave-particle mode-locking mechanism is shown to determine quantitatively the fishbone frequency down-chirping, as evident in GTC simulation results in agreement with predictions from analytical theory. Finally, the&#xD;fishbone-induced zonal flows are possibly responsible for the formation of an ion-ITB in the DIII-D discharge. Based on the low EP transport and the large zonal flow shearing rates associated with the fishbone instability in gyrokinetic simulations of the ITER scenario, it is conjectured that high performance scenarios could be designed in ITER burning plasmas through fishbone-induced ITBs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Thermal ion kinetic effects and Landau damping in fishbone modes

We report the kinetic–magnetohydrodynamic (MHD) hybrid simulation approach for macroscopic instabilities in plasmas can be extended to include the kinetic effects of both thermal ions and energetic ions. The new coupling scheme includes synchronization of the density and parallel velocity between thermal ions and MHD, in addition to pressure coupling, to ensure the quasineutrality condition and avoid numerical errors. The new approach has been implemented in the kinetic-MHD code M3D-C1-K, and was used to study the thermal ion kinetic effects and Landau damping in fishbone modes in both DIII-D and NSTX. It is found that the thermal ion kinetic effects can cause an increase of the frequencies of the non-resonant n = 1 fishbone modes driven by energetic particles for q min >1, and Landau damping can provide additional stabilization effects. A nonlinear simulation for n = 1 fishbone mode in NSTX is also performed, and the perturbation on magnetic flux surfaces and the transport of energetic particles are calculated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1976

Magnetic acceleration of winds from solar-type stars

The spin-down of solar type stars (F5 V to G3 V) is generally ascribed to the outflow of magnetized plasma in the form of a wind. Magnetically coupled stellar winds are thought to provide the dominant mechanism for angular momentum loss over the entire main-sequence lifetime of stars possessing hydrogen convective zones. The associated loss in rotational kinetic energy can strongly affect the energetics of winds emanating from such stars, for sufficiently high rotation rates and magnetic field strengths. In the present paper, an attempt is made to describe qualitatively how MHD plasma outflow from a rotating star adjusts itself to a broad range of stellar conditions, including fast, intermediate, and slow magnetic rotator configurations. Using the Weber and Davis (1967) model of MHD winds, it is shown that the magnetic deceleration of an MHD wind is of importance when the loss of rotational kinetic energy due to magnetic braking exceeds the energy flux due to thermal processes alone.

Belcher, J. W.↗
DOE OSTI2020

Energetic Tug-of-War between Pt and Leaky TiO 2 : Positive and Negative Effects on the Function of Molecularly-Modified p -Si(111)|TiO 2 |Pt Photocathodes

Photoelectrochemical solar energy conversion to chemical products is a promising avenue towards renewable fuels, and TiO 2 deposition on semiconductor photocathodes is a widespread surface protection strategy. However, the electronic, thermodynamic, and kinetic effects of protection layers on interfacial energetics remains poorly understood. Here, electrochemical data (photocurrent onset and flatband potentials) of p-Si(111)|TiO 2 |Pt is collected in contact with an outer-sphere redox couple. We find that onset potentials shift negatively as a function of increasing oxide thickness, but this effect is not reflected in the flatband potentials. This reveals the mechanism of these shifts is kinetic rather than thermodynamic,and suggests that hole leakage through the TiO 2 is responsible. When Pt nanoparticles are deposited onto the TiO 2 , positive shifts in both the onset and flatband potentials are observed, revealing Pt catalysts are beneficial for more than just increased catalytic rates. These results highlight the importance of understanding the effects of surface modifications on the energetics at the interface in both catalytic and simple electron transfer systems.

14 SOLAR ENERGY↗
DOE OSTI2021

Photosynthetic reaction center variants made via genetic code expansion show Tyr at M210 tunes the initial electron transfer mechanism

Significance Reaction centers (RCs) are critical to photosynthetic energy conversion. RCs in all characterized photosynthetic organisms contain two symmetrically arranged branches of chromophores and enable light-induced electron transfer with high yield. We fine-tune the properties of a key bacterial RC symmetry-breaking tyrosine via its replacement with noncanonical tyrosine analogs and determine kinetic outcomes. Results are interpreted through energetic characterization made possible by resonance Stark spectroscopy. Analysis indicates this tyrosine modulates the mechanism of the initial light-induced electron transfer, affording an alternative functional pathway that maintains the RC’s robust electron transfer. Modern molecular biology, ultrafast spectroscopy, crystallography, and energetic characterization enable the mechanistic model we describe. Our results deepen understanding of RC function and may have implications for other photocatalysts and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Programmable Dynamic Self-Assembly of DNA Nanostructures (Final Technical Report)

This technical report summarizes our research toward the synthesis of active biomolecular materials that take advantage of the biological properties of DNA and RNA, but can operate in non-biological contexts. Our approach takes inspiration from the dynamic assembly and disassembly of cytoskeletal filaments inside cells, and focuses on the generation of artificial filaments with comparable adaptation and responsiveness. We report the construction of DNA nanotube systems that assemble and disassemble reversibly in response to a variety of molecular stimuli including other nucleic acids (DNA and RNA), enzymes, and pH, as well as our progress on developing a reaction network framework to regulate self-assembly. Our DNA polymers are active in that they rely on the programmable energetics of hybridization and on the kinetics of enzymatic reactions to perform assembly and disassembly. Results include experiments and computational models. The research described here was performed between June 15, 2016 and June 15, 2019 at the University of California at Riverside with the support of the collaborative award DE-SC0010595 to PI Elisa Franco at UC Riverside and PI Rebecca Schulman at Johns Hopkins. The report focuses on the research performed by the team of PI Franco. The report also details work performed during a no-cost extension (June 15, 2019 - December 15, 2019) awarded to PI Guillermo Aguilar and PI Franco.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Validation of a Pressure Dependent PBX 9501 Cookoff Model

A pressure dependent cookoff model for PBX 9501 was developed. This cookoff model was implemented in the finite element (FE) heat transfer code Aria and was used to simulate a set of cookoff experiments. This set is called the Large Scale Annular Cookoff (LSAC) experiments. Three dimensional and axisymmetric heat conduction FE models were implemented to simulate these experiments. The predictive ability of the PBX 9501 pressure dependent cookoff model was evaluated using Latin Hypercube sampling (LHS). Predictions of the thermal times to ignition and temperatures are compared with the experiments.

42 ENGINEERING↗
DOE OSTI2024

An Inverse Heat Conduction Algorithm Used to Calculate the Temperatures on the Inner and Outer Cylindrical Surfaces of an HMX-based PBX Explosive Annulus

In this work, a new Inverse Heat Conduction (IHC) algorithm is applied to estimate the surface temperatures at twelve locations on the inner and outer cylindrical boundaries of an HMX-based Plastic Bonded Explosive (PBX) annulus. This IHC algorithm was developed in references using a set of Direct Heat Conduction (DHC) solutions and a temperature correction method. The DHC solutions were calculated using a Galerkin based finite element (FE) method. This HMX based PBX annulus was used in the Large Scale Annular Cookoff (LSAC) experiment, Shot 5. The reason Shot 5 was chosen as a prototype mathematical model for this study is that the temperature was measured at eighteen locations in the midplane of the HMX-based PBX annulus. In addition, this annulus underwent an experimental thermal ignition and a deflagration that caused a thermal explosion and the disassembly of the experiment. The objective of this study is to describe how the application of the temperature correction algorithm produced the convergence of the DHC solutions to the measured temperatures at twelve internal locations in the midplane of the HMX-based PBX annulus.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The formation of Hurricane Frederic of 1979

A high-resolution global model forecast of the formation of Hurricane Frederic of 1979 is analyzed by means of several diagnostic computations on the model's output history. The formation is addressed from an analysis of limited-area energetics where the growth of eddy kinetic energy is examined. The question on internal versus external forcing during the formative stage of the hurricane is explored by means of the Kuo-Eliassen framework for the radial-vertical circulation of the hurricane. The intensity of the predicted hurricane is diagnosed from a detailed angular momentum budget following the three-dimensional motion of parcels arriving at the maximum wind belt. Overall, the successful simulation of the hurricane has enabled us to make such a detailed diagnosis of the predicted hurricane at a high resolution. The principal findings of this study are that a north-south-oriented heating function maintained a zonal easterly flow that supplied energy barotropically during the growth of an African wave. The growth of eddy kinetic energy is somewhat monotonic and slow throughout the history of the computations. The initial development of the easterly wave appears to be related to the widespread weak convective heating that contributes to a covariance of heating and temperature and of temperature and vertical velocity. The hurricane development period is seen as one where both the barotropic and convective processes contribute to the growth of eddy kinetic energy.

Krishnamurti, T. N.↗