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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 127 records · Page 7

Numerical modeling of plasma assisted deflagration to detonation transition in a microscale channel

Here, this work numerically studies the plasma assisted deflagration to detonation transition (DDT) of H 2 /O 2 mixtures in a microscale channel with detailed chemistry and transport. The results show that the DDT onset time is non-monotonically dependent on the discharge pulse number. The DDT is accelerated with small pulse numbers, whereas retarded with large ones. Two different DDT regimes, respectively at a small and large plasma discharge number, via acoustic choking of the burned gas and plasma-enhanced reactivity gradient without acoustic choking, are observed. Without plasma discharge, pronounced pressure and temperature gradients in front of the flame are generated by acoustic compression after the choking of the burned gas, triggering DDT via autoignition. With small plasma pulse numbers, the plasma-generated species enhance the ignition kinetics and lead to an increased reactivity in the boundary layer. After the choking of the burned gas, the plasma-enhanced reactivity advances the sequence of autoignition near the wall, strengthens ignition-shock wave coupling, and accelerates DDT. However, with a large discharge pulse number, a direct autoignition initiating DDT can occur without the acoustic choking of the burned gas due to the strongly accelerated reactivity and elevated temperature. In this case, DDT onset is retarded because the elevated temperature increases sonic velocity and the increased reactivity accelerates fuel oxidation in front of the flame, decelerating the formation of a leading shock and subsequent pressure buildup ahead of the flame. The present modeling reveals that no matter with or without plasma discharge, DDT is initiated by autoignition in thermal, pressure, and reactivity gradient fields via the Zel'dovich gradient mechanism. The acoustic choking of the burned gas may not be the necessary condition of DDT with strong plasma-enhanced reactivity gradient. This work provides an answer to the experimentally observed non-monotonic DDT onset time by plasma, which provides guidance to control DDT in advanced detonation engines and fire safety of hydrogen-fueled catalytic reactors in microchannels by non-equilibrium plasma discharge.

33 ADVANCED PROPULSION SYSTEMS↗

Cooperative lane control application for fully connected and automated vehicles at multilane freeways

Advances in communications technology have made the development of connected and automated vehicle (CAV) applications that may potentially replace traditional, gantry operated lane control signals (LCSs) possible. Here, we develop the concept of a prototype CAV-enabled LCS application and provides a preliminary assessment of the potential improvement it offers over traditional LCS. Real-world data obtained from an LCS on I-66 in Northern Virginia was used to calibrate and validate a baseline simulation model. Further, the current lane control scenarios utilized in the Northern Virginia LCS were identified and relevant data resulting from implementation of those scenarios were collected to model the LCS in a simulation environment. The performance of real-world LCS was then compared to a prototype CAV-enabled LCS application developed in this research. The CAV-enabled LCS application consistently outperformed the traditional LCS with increased throughput and speeds. On average, an increase of 18.4%, 9.6% and 12.8% in throughput was observed for three selected scenarios under the best case of a 1 sec headway. Furthermore, the CAV-enabled LCS application was also found to reduce volatility, represented by variation in acceleration and deceleration regimes, by an average of 25.6% and 49.6%. The reduction in turbulence in the traffic stream may indicate potential improved safety with the CAV system.

33 ADVANCED PROPULSION SYSTEMS↗

Freeze range of a condensing gas propagating in a liquid helium-cooled tube

Understanding air propagation and condensation following a catastrophic vacuum break in particle accelerator beamlines cooled by liquid helium is crucial for maintaining the operational safety of these facilities. Previous experimental investigations on nitrogen gas propagation in both normal liquid helium (He I) and superfluid helium (He II) cooled copper tubes unveiled a nearly exponential deceleration of the gas propagation. A comprehensive theoretical model incorporating gas dynamics, heat transfer, and condensation mechanisms has been developed, which effectively reproduces various key experimental observations. An intriguing phenomenon uncovered in our model simulation is that the gas propagation appears to nearly stop beyond a certain distance from the location where condensation starts. We refer to this distance as the freeze range. In this paper, we present our systematic study of the freeze range at various inlet mass fluxes and tube diameters. We show that the results can be well described by a simple correlation. The underlying physical mechanism that supports this useful correlation is explained. Knowing the freeze range may allow accelerator engineers to develop protocols for controlling frost-layer contamination in the beamline tubes, which is of great practical importance.

43 PARTICLE ACCELERATORS↗

Interactions between phosphate and arsenic in iron/biochar-treated groundwater: Corrosion control insights from column experiments

An increasing number of studies have reported the coexistence of arsenic (As) and phosphorus at high concentrations in groundwater, which threatens human health and increases the complexity of groundwater remediation. However, limited work has been done regarding As interception in the presence of phosphate in flowing systems. In this study, a series of experiments were conducted to evaluate the interactions between phosphate and As during As removal by iron (Fe)-based biochar (FeBC). The addition of phosphate promoted As removal by FeBC in the batch and column experiments. X-ray absorption near edge structure (XANES) analysis provided evidence of simultaneous oxidation and reduction of trivalent arsenic in the FeBC column experiment, accompanied by corrosive Fe oxidation. However, the addition of phosphate enhanced As stabilization, attributed to the As-incorporated Fe-Ca-phosphates precipitates. The involvement of phosphate decelerated the Fe corrosion and the formation of secondary minerals in the column, mediating the risk of passivation and clogging. The As retained by Fe-Ca-phosphate precipitates was more readily oxidized, resulting in higher proportions of pentavalent arsenic. In conclusion, the results of this work identify the corrosion control and sustained-release roles of phosphate in FeBC application, informing the perspective of FeBC in As-contaminated groundwater remediation and providing new insights into the interactions between phosphate and As.

54 ENVIRONMENTAL SCIENCES↗

Knockdown of pyruvate kinase type M2 suppresses tumor survival and invasion in osteosarcoma cells both in vitro and in vivo

Highlights: • Knockdown of PKM2 inhibited proliferation and induced apoptosis in OS cells. • Knockdown of PKM2 inhibited migration and invasion of OS cells. • Knockdown of PKM2 exerted its function on OS cells via multiple pathways. • OS cells with PKM2 inhibition exhibited restricted proliferation ability in vivo. Osteosarcoma (OS) is the mostly diagnosed primary bone malignancy. Emerging evidence indicates that the activity of pyruvate kinase M2 (PKM2) isoform is crucial for the survival of tumor cells. In the present study, the effect of PKM2 knockdown on the proliferation and migration of OS cells were assessed both in vitro and in vivo. Small hairpin RNA (shRNA) technology were employed to suppress the expression of PKM2 in MG-63 and Saos-2 cell lines. In vitro, shRNA-mediated knockdown of PKM2 efficiently inhibited cell proliferation, and induced G1 cell cycle arrest and apoptosis in both cell lines, which was associated with decreased expressions of cyclin D1 and Bcl-2 as well as increased expressions of Bax, cleaved-caspase-3, and cleaved-PARP. The invasion and migration potential of OS cell lines were also inhibited by PKM2 knockdown through the regulating effect of PKM2 on MMP-2 and VEGF signaling. In vivo, knockdown of PKM2 decelerated tumor growth rate and induced structure deterioration in tumor tissues. The current study for the first time showed that the activity of PKM2 was indispensable for the development and metastasis of OS, thereby providing the basic information for the future development of PKM2-based anti-OS therapies.

60 APPLIED LIFE SCIENCES↗

On the spectral behaviour of the turbulence-driven power fluctuations of horizontal-axis turbines

In this article we consider the spectral behaviour of turbulence-driven power fluctuations for a single horizontal-axis turbine. To this end, a small-scale instrumented axial-flow hydrokinetic turbine model ( diameter=0.724 m ) is deployed in the long water flume situated in the laboratory facilities of IFREMER in Boulogne-sur-Mer, France, and synchronous measurements of the upstream velocity and the rotor are collected for different tip-speed ratios. The study confirms previous findings suggesting that the power spectra follow the velocity spectra behaviour in the large scales region and a steeper power law slope behaviour ( -11/3 ) over the inertial frequency sub-range. However, we show that both the amplitude of the power spectra and low-pass filtering effect over the inertial sub-range also depend on the rotor aero/hydrodynamics (e.g. dC L /dα) and the approaching flow deceleration and not solely on the rotational effects. In addition, we present a novel semi-analytical model to predict the dominant blade-passing frequency harmonics in the high-frequency regime using the rotationally sampled spectra technique. For all calculations, the distortion of incoming turbulence is taken into account.

42 ENGINEERING↗

Effect of insulator end cap thickness on time-dependent Hartmann flow in a rotating mirror

We present a framework for analysing plasma flow in a rotating mirror. By making a series of physical assumptions, we reduce the magnetohydrodynamic (MHD) equations in a three-dimensional cylindrical system to a one-dimensional system in a shallow, cuboidal channel within a transverse magnetic field, similar to the Hartmann flow in ducts. We then solve the system both numerically and analytically for a range of values of the Hartmann number and calculate the dependence of the plasma flow speed on the thickness of the insulating end cap. We observe that the mean flow overshoots and decelerates before achieving a steady-state value, a phenomenon that the analytical model cannot capture. This overshoot is directly proportional to the thickness of the insulating end cap and the external electric field, with a weak dependence on the external magnetic field. Our simplified model can act as a benchmark for future simulations of the supersonic mirror device CMFX (centrifugal magnetic fusion experiment), which will employ more sophisticated physics and realistic magnetic field geometries.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Preheat effects in laser-driven Rayleigh–Taylor instability experiments at intensities greater than $10^{15}$ $\textrm{W}$ $\textrm{cm}^{-2}$ at OMEGA EP and the NIF

The propagation of high-energy X-rays or hot electrons have the potential to alter the initial conditions in experimental target designs, especially at material interfaces, for laser-driven inertial confinement fusion (ICF) and high-energy density (HED) experimental platforms. Hot-electron preheat can drastically modify the initial conditions of experimental targets used to study the deceleration-stage Rayleigh–Taylor instability (RTI) both with and without applied magnetic fields. Therefore, it is necessary to understand and quantify the impact of hot-electron preheat. The hydrodynamic (HD) capabilities in the Ares code are used to study the effects varying levels of preheat can have on RTI evolution. The experimental and computational studies presented in this work demonstrate that at high laser intensities of around or greater than 10 15 W cm −2 , there is hot-electron generation from laser plasma instabilities which induces substantial preheat and impacts the morphology of RTI evolution and even inhibits the intended RTI growth such that it is not observable experimentally. The necessity of better quantifying hot-electron induced preheat and mitigating its impact on such high-intensity direct-drive laser experiments in the future is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Mitigating Calendar Aging in Si-NMC Batteries with Advanced Dual-Salt Glyme Electrolytes

In addressing the critical challenge of calendar aging in silicon (Si)-based lithium-ion batteries, this study introduces a groundbreaking strategy utilizing glyme-type dual-salt electrolytes (lithium bis(trifluoromethanesulfonyl)imide [LiTFSI] and lithium difluoro(oxalato)borate [LiDFOB]). These electrolytes are demonstrated to significantly mitigate parasitic reactions and capacity loss in Si-NMC (lithium nickel manganese cobalt oxide) full cells, especially when compared with traditional carbonate-based electrolytes. Further, our exhaustive mechanistic analysis reveals that such electrolytes not only preserve the integrity of the Si anode but also improve the cathode/electrolyte interphases (CEI) through the formation of a conformal coating on the high-voltage cathode surface. This dual-salt approach, enhanced by the addition of a phosphate additive, effectively decelerates calendar aging, marking a substantial advance in the quest for durable and reliable Si-based energy storage technologies. The findings underscore the vital role of electrolyte composition in extending the calendar life of Si batteries, offering an alternative avenue toward maximizing the performance and longevity of next-generation Li-Si batteries.

36 MATERIALS SCIENCE↗

Surface Wetting Controls Calcium Carbonate Crystallization Kinetics

Because of the widespread presence of foreign substrates in natural settings, mineral precipitation usually occurs via heterogeneous nucleation. This process is controlled by the interplay between the fluid supersaturation and interfacial energies present between the fluid, nucleus, and substrate. Among a number of physicochemical parameters, the surface wetting properties have been shown to be a key parameter controlling heterogeneous nucleation. The present study aims at elucidating the pathway and kinetics of CaCO 3 heterogeneous nucleation on a set of phlogopite micas with and without fluorine/hydroxyl substitutions, yielding substrates with contrasting hydrophilicity. Our results show that, irrespective of surface wetting properties, amorphous calcium carbonate (ACC) is formed during the early stages. The surface wetting properties have a strong effect on the crystallization kinetics: ACC precipitates persist longer on the hydrophilic (hydroxylated) surface than on the less hydrophilic (fluorinated) one. We show that this stabilization could have a thermodynamic origin because of the lower interfacial free energy between the hydrated amorphous precursor and the hydrophilic substrate. Furthermore, these results are highly relevant for biomineralization studies, where differences in wetting properties of organic moieties present in calcifying organisms could be used to accelerate or decelerate the crystallization of the initially formed amorphous precursor phase.

36 MATERIALS SCIENCE↗

Polymer Chain Diffusion in All-Polymer Nanocomposites: Confinement vs Chain Acceleration

All-polymer nanocomposites, in which soft, polymer-based nanoparticles are dispersed in the polymer matrix, have received great interest lately due to their potential use in a range of applications, including drug delivery and self-healing materials. However, the impact of this new class of nanoparticles on the dynamics of a linear polymer matrix in an all-polymer nanocomposite is still largely unknown. In this work, we report that the addition of polystyrene soft nanoparticles accelerates the diffusion of high molecular weight linear PS chains over a range of nanoparticle loadings. Our results show that at nanoparticle loadings below 1%, the diffusion of the linear matrix increases, presumably via a constraint release mechanism. At loadings above 1%, the increase in diffusion is mitigated by confinement effects of the nanoparticles. Thus, the response of these all-polymer nanocomposites is dominated by the balance of entropic confinement of the chain, which slows diffusion and a constraint release mechanism that speeds up the diffusion. However, the diffusion of the linear chain in the all-polymer nanocomposite is faster than that of the same chain in the melt at all loadings, diverging from the behavior of most nanocomposites with hard, impenetrable nanoparticles. Thus, the mechanism that accelerates the chain diffusion dominates in these systems. This behavior is unusual and fundamentally different than what has been reported for nanocomposites with hard inorganic nanoparticles, indicating that new perspectives are needed for these materials where the control of loading can either accelerate or decelerate the dynamics of the matrix in a distinctive manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generation of Subsurface Voids, Incubation Effect, and Formation of Nanoparticles in Short Pulse Laser Interactions with Bulk Metal Targets in Liquid: Molecular Dynamics Study

The ability of short pulse laser ablation in liquids to produce clean colloidal nanoparticles and unusual surface morphology has been employed in a broad range of practical applications. In this paper, we report the results of large-scale molecular dynamics simulations aimed at revealing the key processes that control the surface morphology and nanoparticle size distributions by pulsed laser ablation in liquids. The simulations of bulk Ag targets irradiated in water are performed with an advanced computational model combining a coarse-grained representation of liquid environment and an atomistic description of laser interaction with metal targets. For the irradiation conditions that correspond to the spallation regime in vacuum, the simulations predict that the water environment can prevent the complete separation of the spalled layer from the target, leading to the formation of large subsurface voids stabilized by rapid cooling and solidification. The subsequent irradiation of the laser-modified surface is found to result in a more efficient ablation and nanoparticle generation, thus suggesting the possibility of the incubation effect in multipulse laser ablation in liquids. The simulations performed at higher laser fluences that correspond to the phase explosion regime in vacuum reveal the accumulation of the ablation plume at the interface with the water environment and the formation of a hot metal layer. The water in contact with the metal layer is brought to the supercritical state and provides an environment suitable for nucleation and growth of small metal nanoparticles from metal atoms emitted from the hot metal layer. The metal layer itself has limited stability and can readily disintegrate into large (tens of nanometers) nanoparticles. The layer disintegration is facilitated by the Rayleigh–Taylor instability of the interface between the higher density metal layer decelerated by the pressure from the lighter supercritical water. The nanoparticles emerging from the layer disintegration are rapidly cooled and solidified due to the interaction with water environment, with a cooling rate of ~2 × 10 12 K/s observed in the simulations. The computational prediction of two distinct mechanisms of nanoparticle formation yielding nanoparticles with different characteristic sizes provides a plausible explanation for the experimental observations of bimodal nanoparticle size distributions in laser ablation in liquids. The ultrahigh cooling and solidification rates suggest the possibility for generation of nanoparticles featuring metastable phases and highly nonequilibrium structures.

Chemistry↗

Acceleration and Stabilization of Electron Transfer Products with Improved Quantum Yields upon Cation Binding to a Fused Bis-Zinc Porphyrin-Quinone Donor–Acceptor Conjugate

The role of metal ions in promoting electron transfer processes in biological coenzymes is of great significance not only to understand their mechanistic details but also due to their direct utilization in a number of chemical and biochemical processes. Here, we demonstrate an increased rate of forward electron transfer with improved reaction quantum yield, and an enhanced lifetime of electron transfer products upon cation binding to the acceptor entity in a donor-acceptor conjugate. Selective binding of cations such as Mg 2+ or Sc 3+ to the electron acceptor, quinone, in a fused, bis-zinc porphyrin-quinone donor-acceptor conjugate leads to facile reduction of the quinone making the electron transfer process thermodynamically highly feasible. Furthermore, the binding of metal ions to the electron transfer product, quinone anion, decelerates the reverse electron transfer process due to ion-pairing interactions, resulting in improving both the lifetime and quantum yields of the electron transfer products. Furthermore, systematic studies including spectral, electrochemical, computational, spectroelectrochemical, and transient absorption techniques, coupled with data analysis by Global Target Analysis (GloTarAn), are performed to demonstrate these novel findings that are relevant to further our understanding of electron transfer processes occurring in biological coenzymes and pertinent energy harvesting schemes.

Charge transfer↗

Coupling and Decoupling between Stickers and Backbones in Associating Polymers with Terminally Functionalized Side Chains

Associating polymers have recently attracted tremendous attention as self-healing polymers due to the dynamic reversibility of sticker association–dissociation processes. These sticker dynamics inevitably slow significantly as segmental dynamics decelerate below the glass transition temperature that limits the operational temperatures of associating polymers. Using broadband dielectric spectroscopy on a new set of associating polymers composed side chains of various lengths and terminal carboxylic-acid sticker functionality, we discovered an unexpected decoupling near the glass transition (T g ) between the slower backbone and fast sticker motions. These two motions have distinct activation energies for the motion of the sulfur linkage adjacent to the backbone (~22 to 26 kJ/mol) and the carboxylic acid groups (~5 to 8 kJ/mol). A second decoupling appears in the polymer with the longest side chain length at T g – 20 K, reflecting the dynamics of various carboxylic acid binding configurations. Furthermore, our findings open the door to design associating polymers with the capability of sticker association/dissociation at low temperatures.

36 MATERIALS SCIENCE↗

Nonlocal Effect of Percolated Particle Networks on Viscoelasticity of Polymer–Filler Nanocomposites: A Mesoscale Simulation Study

With nanoparticles (NPs) as fillers, polymer nanocomposites (PNCs) usually exhibit enhanced mechanical properties. However, a direct connection between the microscopic structural relaxation and macroscopic mechanical properties of PNCs remains to be established. To investigate the micro-to-macro connection, we develop a mesoscale model, in which the NPbridging polymer chains are represented by a dynamic bonded interaction between NPs, and the bulk polymer matrix is implicitly modeled by overdamped Langevin dynamics. Extensive equilibrium simulations are performed to quantify the microscopic dynamics of model PNCs. Systematic analyses of modified Rouse dynamics, dynamic structure factor, and relaxation modulus uncover that the microscopic relaxation dynamics of PNCs are significantly decelerated across different length scales because of nonlocal effects of percolated particle networks a phenomenon that has not been adequately captured in prior simulation studies. We find that NPvolume- fraction and NP-bonding-energy barrier are the two critical variables that affect bulk viscoelasticity the most. The proposed mesoscale model is versatile and provides a powerful framework for studying structure−property relations of different PNCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Organofunctional Silane Modification of Aluminum-Doped Zinc Oxide Surfaces as a Route to Stabilization

Aluminum-doped zinc oxide (AZO) is a low-temperature processed transparent conductive oxide (TCO) made of earth abundant elements; its applications are currently limited by instability to heat, moisture, and acidic conditions. We demonstrate that the application of an organofunctional silane modifier mitigates AZO degradation, and explore the interplay between performance and material composition and morphology. Specifically, we evaluate degradation of bare AZO and APTES (3-aminopropyltriethoxysilane)-modified AZO in response to damp heat (DH, 85 °C, 85 % relative humidity) exposure over 1000 h, then demonstrate how surface modification impacts changes in electrical and optical properties, and chemical composition in one of the most thorough studies to date. Hall measurements show that the resistivity of AZO increases due to a decrease in electron mobility, with no commensurate change in carrier concentration. APTES decelerates this electrical degradation, without affecting AZO optical properties. Percent transmission and yellowness index of an ensemble of bare and modified AZO are stable upon DH exposure, but haze increases slightly for a discrete sample of modified AZO. Atomic force microscopy (AFM) and optical profilometer (OP) measurements do not show evidence of pitting or delamination after 1000 h DH exposure, but indicate a slight increase in surface roughness on both the nanometer and micron length scales. X-ray photoelectron spectroscopy data (XPS) reveal that the surface composition of bare and silanized AZO is stable over this time frame; oxygen vacancies, as measured by XPS, are also stable with DH exposure, which, together with transmission and Hall measurements, indicate stable carrier concentrations. However, after 1500 h of DH exposure, only bare AZO shows signs of catastrophic destruction. Comparison of the data presented herein to previous reports indicates that the initial AZO composition and microstructure dictate the degradation profile. Furthermore, this work demonstrates that surface modification slows the bulk degradation of AZO, and provides insight into how the material can be more widely used as a transparent electrode in the next generation of optoelectronic devices.

14 SOLAR ENERGY↗

Low-Rate Cycling Regeneration Sustains NMC811–Graphite Battery Performance through Extreme Ultrafast Charging

Urban air mobility (UAM) systems, such as electric vertical takeoff and landing (eVTOL) aircraft, require batteries capable of extreme ultrafast charging to support high-frequency operations. Here, in this work, we evaluate the electrochemical stability of NMC811–graphite full cells using a complex mixed-modal protocol designed to simulate the aggressive turnaround demands of UAM missions. We demonstrate that incorporating a periodic low-rate (0.3C) “regeneration” cycle enables cells to maintain 96% capacity retention over 900 cycles, despite repeated exposure to ultrafast pulses. To validate the efficacy of this regeneration mechanism, we performed simplified control experiments comparing continuous 10C charging against a 10C–0.3C interleaved protocol. Advanced characterization reveals that while mechanical particle fracture is pervasive at these rates, the regeneration cycles decelerate the electrochemical degradation by resolving spatially heterogeneous Ni oxidation states and relaxing lithium-ion concentration gradients. These findings provide a vital mechanistic framework for battery operation, proving that restorative charging can effectively delay and mitigate failure in demanding UAM applications.

batteries↗

Prospect of Thermal Shock Induced Healing of Lithium Dendrite

Dendritic growth plagues the development of rechargeable lithium metal anodes. Recently, it has been reported that self-heating of the cell provides a mitigation strategy for suppressing dendrites. In order to study this phenomenon, we extend our recently developed nonlinear phase-field model to incorporate an energy balance equation allowing a full thermally coupled electrodeposition model using the open-source software package MOOSE. In this study, we consider the interplay between ionic transport and electrochemical reaction rate as a function of temperature and explore the possibility of using thermal shock induced dendrite suppression. We discover that, depending on the electrochemical reaction barrier and ionic diffusion barrier, self-heating could accelerate (larger reaction barrier) or decelerate (larger diffusion barrier) dendrite formation. Given that the electrolyte constituents can be used to tune both barriers, this study could provide an important avenue to exploit the self-heating effect favorably through electrolyte engineering.

25 ENERGY STORAGE↗