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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Abstract The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fast product release requires active-site water dynamics in carbonic anhydrase

Water plays an essential role in enzyme structure, stability, and the substantial rate enhancement of enzyme catalysis. However, direct observations linking enzyme catalysis and active-site water dynamics pose a significant challenge due to experimental difficulties. By integrating an ultraviolet (UV) photolysis technique with temperature-controlled X-ray crystallography, we track the catalytic pathway of carbonic anhydrase II (CAII) at 1.2 Å resolution. This approach enables us to construct molecular movies of CAII catalysis, encompassing substrate (CO 2 ) binding, conversion from substrate to product (bicarbonate), and product release. In the catalytic pathway, we identify an unexpected configuration in product binding and correlate it with sub-nanosecond rearrangement of active-site water. Based on these experimental observations, we propose a comprehensive mechanism of CAII and describe the detailed structure and dynamics of active-site water in CAII. Our findings suggest that CAII has evolved to utilize the structure and fast dynamics of the active-site waters for its diffusion-limited catalytic efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Characterization of high-explosive detonations using broadband infrared external cavity quantum cascade laser absorption spectroscopy

Infrared laser absorption spectroscopy provides a powerful tool for probing physical and chemical properties of high explosive detonations. A broadly-tunable swept-wavelength external cavity quantum cascade laser (ECQCL) operating in the mid-wave infrared (MWIR) spectral region is used to measure transmission through explosive fireballs generated from 14 g charges of 4 different explosive types detonated in an enclosed chamber. Analysis of time-resolved transmission and emission at a 2 µs sampling rate shows the evolution of fireball infrared opacity in the first 10 ms after detonation. Broadband high-resolution absorption spectra acquired over the spectral range 2050-2300 cm -1 (4.35-4.88 µm) at a 100 Hz rate are used to measure properties of fireball evolution over longer time scales out to 100 s. Path-integrated concentrations of combustion products CO, CO 2 , H 2 O, and N 2 O are measured and show evolutions over multiple time scales and significant differences between explosive types. Spectral analysis is used to characterize gas temperature and to measure broadband attenuation from absorption and scattering of particulates. In conclusion, analysis of the results provides information on the MWIR optical properties, gaseous detonation/combustion products, and particulates throughout the explosive process including initial detonation, fireball expansion and cooling, and diffusive mixing in the chamber.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Available energy from diffusive and reversible phase space rearrangements

Rearranging the six-dimensional phase space of particles in plasma can release energy. The rearrangement may happen through the application of electric and magnetic fields, subject to various constraints. The maximum energy that can be released through a rearrangement of a distribution of particles can be called its available or free energy. Rearrangement subject to phase space volume conservation leads to the classic Gardner free energy. Less free energy is available when constraints are applied, such as respecting conserved quantities. Furthermore, less energy is available if particles can only be diffused in phase-space from regions of high phase-space density to regions of lower phase-space density. The least amount of free energy is available if particles can only be diffused in phase space, while conserved quantities still need to be respected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Verification of Modelica-Based Models with Analytical Solutions for Tritium Diffusion

Here, tritium transport in metal and molten salt fluids combined with diffusion through high-temperature structural materials is an important phenomenon in both magnetic confinement fusion (MCF) and molten salt reactor (MSR) applications. For MCF, tritium is desirable to capture for fusion fuel. For MSRs, uncaptured tritium potentially can be released to the environment. In either application, quantifying the time- and space-dependent tritium concentration in the working fluid(s) and structural components is necessary.Whereas capability exists specifically for calculating tritium transport in such systems (e.g., using TMAP for fusion reactors), it is desirable to unify the calculation of tritium transport with other system variables such as dynamic fluid and structure temperature combined with control systems such as those that might be found in a system code. Some capability for radioactive trace substance transport exists in thermal-hydraulic systems codes (e.g., RELAP5-3D); however, this capability is not coupled to species diffusion through solids. Combined calculations of tritium transport and thermal-hydraulic solution have been demonstrated with TRIDENT but only for a specific type of MSR.Researchers at Oak Ridge National Laboratory have developed a set of Modelica-based dynamic system modeling tools called TRANsient Simulation Framework Of Reconfigurable Models (TRANSFORM) that were used previously to model advanced fission reactors and associated systems. In this system, the augmented TRANSFORM library includes dynamically coupled fluid and solid trace substance transport and diffusion. Results from simulations are compared against analytical solutions for verification.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Calculation of prompt loss and toroidal field ripple loss under neutral beam injection on EAST

Here, neutral beam injection is a major auxiliary heating method in the EAST experimental campaign. This paper gives detailed calculations of beam loss with different plasma equilibria using the guiding center code ORBIT and NUBEAM/TRANSP. Increasing plasma current can dramatically lower the beam ion prompt loss and ripple loss. Countercurrent beam injection gives a much larger prompt loss fraction than co-injection, and ripple-induced collisionless stochastic diffusion is the dominant loss channel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Fast and accurate quantum Monte Carlo for molecular crystals

Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Toward Space-like Photometric Precision from the Ground with Beam-shaping Diffusers

We demonstrate a path to hitherto unachievable differential photometric precisions from the ground, both in the optical and near-infrared (NIR), using custom-fabricated beam-shaping diffusers produced using specialized nanofabrication techniques. Such diffusers mold the focal plane image of a star into a broad and stable top-hat shape, minimizing photometric errors due to non-uniform pixel response, atmospheric seeing effects, imperfect guiding, and telescope-induced variable aberrations seen in defocusing. This PSF reshaping significantly increases the achievable dynamic range of our observations, increasing our observing efficiency and thus better averages over scintillation. Diffusers work in both collimated and converging beams. We present diffuser-assisted optical observations demonstrating 62{sub −16}{sup +26} ppm precision in 30 minute bins on a nearby bright star 16 Cygni A (V = 5.95) using the ARC 3.5 m telescope—within a factor of ∼2 of Kepler's photometric precision on the same star. We also show a transit of WASP-85-Ab (V = 11.2) and TRES-3b (V = 12.4), where the residuals bin down to 180{sub −41}{sup +66} ppm in 30 minute bins for WASP-85-Ab—a factor of ∼4 of the precision achieved by the K2 mission on this target—and to 101 ppm for TRES-3b. In the NIR, where diffusers may provide even more significant improvements over the current state of the art, our preliminary tests demonstrated 137{sub −36}{sup +64} ppm precision for a K {sub S} = 10.8 star on the 200 inch Hale Telescope. These photometric precisions match or surpass the expected photometric precisions of TESS for the same magnitude range. This technology is inexpensive, scalable, easily adaptable, and can have an important and immediate impact on the observations of transits and secondary eclipses of exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Search for low-energy neutrinos from astrophysical sources with Borexino

We report on searches for neutrinos and antineutrinos from astrophysical sources performed with the Borexino detector at the Laboratori Nazionali del Gran Sasso in Italy. Electron antineutrinos ( $\bar{ν}_e$ ) are detected in an organic liquid scintillator through the inverse β -decay reaction. In the present work we set model-independent upper limits in the energy range 1.8-16.8 MeV on neutrino fluxes from unknown sources that improve our previous results, on average, by a factor 2.5. Using the same data set, we first obtain experimental constraints on the diffuse supernova $\bar{ν}_e$ fluxes in the previously unexplored region below 8 MeV. A search for $\bar{ν}_e$ in the solar neutrino flux is also presented: the presence of $\bar{ν}_e$ would be a manifestation of a non-zero anomalous magnetic moment of the neutrino, making possible its conversion to antineutrinos in the strong magnetic field of the Sun. We obtain a limit for a solar $\bar{ν}_e$ flux of 384 cm -2 s -1 (90% C.L.), assuming an undistorted solar 8 B neutrinos energy spectrum, that corresponds to a transition probability pνe→$\bar{ν}_e$< 7.2 ×10-5 (90% C.L.) for E $\bar{ν}_e$ > 1.8 MeV.At lower energies, by investigating the spectral shape of elastic scattering events, we obtain a new limit on solar 7 Be- ν e conversion into $\bar{ν}_e$ of pνe→$\bar{ν}_e$< 0.14 (90% C.L.) at 0.862 MeV. Last, we investigate solar flares as possible neutrino sources and obtain the strongest up-to-date limits on the fluence of neutrinos of all flavor neutrino below 3–7 MeV. Assuming the neutrino flux to be proportional to the flare’s intensity, we exclude an intense solar flare as the cause of the observed excess of events in run 117 of the Cl-Ar Homestake experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Helium–Xenon mixtures to improve the topological signature in high pressure gas xenon TPCs

Within the framework of xenon-based double beta decay experiments, we propose the possibility to improve the background rejection of an electroluminescent Time Projection Chamber (EL TPC) by reducing the diffusion of the drifting electrons while keeping nearly intact the energy resolution of a pure xenon EL TPC. Additionally, based on state-of-the-art microscopic simulations, a substantial addition of helium, around 10 or 15 %, may reduce drastically the transverse diffusion down to 2.5 mm/ $\sqrt{m}$ from the 10.5 mm/ $\sqrt{m}$ of pure xenon. The longitudinal diffusion remains around 4 mm/ $\sqrt{m}$. Light production studies have been performed as well. They show that the relative variation in energy resolution introduced by such a change does not exceed a few percent, which leaves the energy resolution practically unchanged. Lastly, the technical caveats of using photomultipliers close to an helium atmosphere are also discussed in detail.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Drying model of a high salt content cementitious waste form: Effect of capillary forces and salt solution

Highlights: • Drying model for a high salt content cementitious waste form is developed. • Water vapor diffusion and capillary liquid flow are distinguished. • Capillary and salt solution effects are considered in vapor-liquid equilibrium. A water transport model coupling capillary liquid flow with vapor diffusion is developed to describe the drying process for a cementitious waste form with high salinity porewater. Vapor-liquid equilibrium is formulated as the driving force for vapor diffusion and the model accounts for pore capillary and high salinity effects on water thermodynamic activity. Pore filling and porewater surface tension as a function of pore size distribution and water saturation have been quantified for the material. Geochemical speciation modeling is used to simulate porewater activity as a function of composition over the range of saturation. The theoretical relationship between relative humidity and water saturation generally agrees with experimental measurement, and the developed model is capable of predicting drying rates under various external relative humidity conditions. The model was developed to be incorporated into reactive transport models considering the effects of drying such as salt redistribution and efflorescence.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Effect of Flow on CO2 Corrosion of Self-Healing Metallic Coatings

Internal corrosion is an issue that affects natural gas pipelines, a significant part of the United States energy infrastructure. Over time, this corrosion has worn away longstanding pipelines due to the original construction materials used for the lines and impurities in the gas and liquid streams flowing through them. The main impurities in natural gas are H2O, CO2, H2S, and O2. One of the leading causes of corrosion is the CO2 dissolved in water, giving rise to carbonic acid formation, which can further dissolve the steel pipe. The National Energy Technology Laboratory (NETL) has been studying different solutions to this problem. One potential answer is a self-healing sacrificial metallic coating applied by a novel cold spray technique. Previous studies at NETL have shown that the zinc-rich self-healing coating can withstand corrosion through passivation and create a barrier to the diffusion of corrosive species. This study explored the impact of flow on corrosion with this coating and carbon steel when exposed to a saturated CO2 environment by simulating the pipeline flow profile in a small-scale lab setting. The samples were evaluated using multiple electrochemical techniques that found corrosion rates and were backed up with surface analysis to conclude the behavior of the corrosion mechanisms.

CO2 corrosion↗
DOE OSTI2016

On the utility of non thermal plasmas

Nonthermal plasmas have properties which can differ substantially even from thermal plasmas of the same density and energy. In practical applications, many of these differences have utility that can be exploited, often with waves. The goal of this thesis is to explore three such applications of nonthermal plasma for the purposes of wave amplification and, ultimately, controlled nuclear fusion. First, we discuss the outstanding potential for a shaped plasma technology that relies on ionizing a beam of aerosol particles. This ionization results in a Coulomb explosion, yielding a highly nonthermal distribution for the plasma in the target volume. Homogeneous, high aspect ratio plasma couplers such as these could be used in a Raman amplification scheme to attain the next generation of laser intensities. Such a powerful laser could be used to study radiation reaction and vacuum pair production, among many other applications. We describe the conditions under which sufficiently dense aerosol beams can be prepared and provide some experimental validation of these claims. Second, we survey the prospects for controlled p-11B fusion in both magnetic and inertial confinement schemes. Whereas most studies have focused on mitigating the bremsstrahlung loss channel, we focus on nonthermal manipulations of the bulk plasma which could improve the reactivity. In particular, we present upper bounds on the p-11B reactivity using alpha channeling to efficiently heat the proton distribution in both schemes. Finally, we place a sharp limit on the energy that can be extracted from a non-thermal particle distribution using waves. In the quasilinear regime of wave-particle interaction, waves rearrange the densities of states in phase space in a diffusive fashion. A salient consequence is that only certain, generally nonthermal, plasma states can be reached. We characterize this restricted state space and thereby reduce the problem of maximizing energy extraction to linear programming. Varying the connectedness of the phase space so that e.g. particles may only be diffused to parts of phase space close in energy, we describe the implications for the state space and the solution of the optimization problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A review of functions, attributes, properties and measurements for the quality control of proton exchange membrane fuel cell components

Quality control (QC) is an essential part of fuel cell technology industrialization, providing means to reduce cost of components, enhancing the reliability of the final product, and offering specification guidance for new entrants in the supply chain. The membrane electrode assembly (MEA), including membrane, catalyst layer (CL), and gas diffusion layer (GDL), as well as bipolar plate (BP), are key components of a proton exchange membrane (PEM) fuel cell, and the attributes of each component strongly correlate with the cell performance and longevity. To ensure the quality of the fuel cell, it is of great importance to characterize the properties with respect to the standardization of component/sub-component specifications. In collaboration with the fuel cell industry, this work aims at establishing compendiums of attributes, or so-called books of attributes, of key fuel cell components for the QC of PEM fuel cells through reviewing, identifying, categorizing, and prioritizing the main attributes/properties that determine their functionalities. The books of attributes for the major PEM fuel cell components include catalyst coated membrane (CCM) as a sub-assembly, GDL, and BP. To address the full spectrum of fuel cell components, gaskets and sub-gaskets are also included.

25 ENERGY STORAGE↗
DOE OSTI2022

Sheath formation around a dielectric droplet in a He atmospheric pressure plasma

Interactions at the interface between atmospheric pressure plasmas and liquids are being investigated to address applications ranging from nanoparticle synthesis to decontamination and fertilizer production. Furthermore, many of these applications involve activation of droplets wherein the droplet is fully immersed in the plasma and synergistically interacts with the plasma. To better understand these interactions, two-dimensional modeling of radio frequency (RF) glow discharges at atmospheric pressure operated in He with an embedded lossy dielectric droplet (tens of microns in size) was performed. The properties of the sheath that forms around the droplet were investigated over the RF cycle. The electric field in the bulk plasma polarizes the dielectric droplet while the electron drift in the external electric field is shadowed by the droplet. The interaction between the bulk and sheath electric fields produces a maximum in E/N (electric field/gas number density) at the equator on one side of the droplet where the bulk and sheath fields are aligned in the same direction and a minimum along the opposite equator. Due to resistive heating, the electron temperature T e is maximum 45° above and below the equator of the droplet where power deposition per electron is the highest. Although the droplet is, on the average, negatively charged, the charge density on the droplet is positive on the poles and negative on the equator, as the electron motion is primarily due to diffusion at the poles but due to drift at the equator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Revealing the potential of nickel zinc ferrite: Facile synthesis and cost-effective anode for lithium-ion batteries

The increasing demand for lithium-ion batteries (LIBs) underscores the need for cost-effective alternative anode materials to ensure efficient Li-ion storage, given their pivotal role in various industries. This research focuses on the facile synthesis of nickel zinc ferrite (NZFO: Ni 0.65 Zn 0.35 Fe 2 O 4 ) and conducts comprehensive electrochemical analyses to evaluate its potential as a high-capacity alternative anode material for LIBs. The NZFO-CMR [sodium carboxymethyl cellulose (2%) and styrene-butadiene rubber (1%)] exhibited an initial delithiated capacity of ∼1232 mA h g −1 and maintained a stable capacity of around 358 mA h g −1 , along with an average Coulombic efficiency of 99.6% over 200 cycles. Cyclic voltammetry analysis revealed that Li-ion insertion was predominantly governed by ion diffusion, and the consistent correlation observed in electrochemical impedance spectroscopy spectra indicated stable electrochemical behavior throughout cycling. The facile synthesis approach and reasonable electrochemical performance of NZFO suggest its potential as an alternative anode material for advancing LIB's technology.

25 ENERGY STORAGE↗
DOE OSTI2018

Anisotropic Diffusion of a Charged Tritium Interstitial in Li 2 Ti O 3 from First-Principles Calculations

Tritium diffusion in the nuclear fusion reactor breeder material Li 2 TiO 3 is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li 2 TiO 3 was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li 2 TiO 3 crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li 6 atomic single layer of Li 2 TiO 3 and the corresponding DFT diffusion barrier is 0.281 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li 2 Ti 4 atomic layer is 0.868 eV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗