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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Spatio-temporal electric field distributions in an atmospheric plasma jet impinging on a microchannel array surface

The electric field distribution in the ionization waves (IWs) propagating over a microchannel array dielectric surface, with the channels either empty or filled with distilled water, is measured by ps electric field induced second harmonic generation. The surface IW is initiated by the atmospheric pressure N 2 –Ar plasma jet impinging on the surface vertically and powered by ns pulse discharge bursts. The results show that the electric field inside the microchannels, specifically its horizontal component, is enhanced by up to a factor of 2. The field enhancement region is localized within the channels. The vertical electric field inside the channels lags in time compared to the field measured at the ridges, indicating the transient reversal of the IW propagation direction across the channels (toward the jet). This is consistent with the phase-locked plasma emission images and confirmed by the kinetic modeling predictions, which show that the IW ‘jumps’ over the empty channels and propagates into the channels only after the jump between the adjacent ridges. When the channels are filled with water, the wave speed increases by up to 50%, due to the higher effective dielectric constant of the surface. No evidence of a significant electric field enhancement near the dielectric surface (ceramic or water) has been detected, within the spatial resolution of the present diagnostic, ~100 μ m.

plasmas and liquids↗
DOE OSTI2020

A broad-host-range event detector: expanding and quantifying performance between Escherichia coli and Pseudomonas species

Modern microbial biodesign relies on the principle that well-characterized genetic parts can be reused and reconfigured for different functions. However, this paradigm has only been successful in a limited set of hosts, mostly comprised from common lab strains of Escherichia coli . It is clear that new applications such as chemical sensing and event logging in complex environments will benefit from new host chassis. This study quantitatively compared how the same chemical event logger performed across four strains and three different microbial species. An integrase-based sensor and memory device was operated by two representative soil Pseudomonads— Pseudomonas fluorescens SBW25 and Pseudomonas putida DSM 291. Quantitative comparisons were made between these two non-traditional hosts and two benchmark E. coli chassis including the probiotic Nissle 1917 and common cloning strain DH5α. The performance of sensor and memory components changed according to each host, such that a clear chassis effect was observed and quantified. These results were obtained via fluorescence from reporter proteins that were transcriptionally fused to the integrase and downstream recombinant region and via data-driven kinetic models. The Pseudomonads proved to be acceptable chassis for the operation of this event logger, which outperformed the common E. coli DH5α in many ways. This study advances an emerging frontier in synthetic biology that aims to build broad-host-range devices and understand the context by which different species can execute programmable genetic operations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Implementation of Stochastic Gradient Descent in an Automated Glow Peak Identification Software for Multiple Thermoluminescent Dosimeter Types

A glow-curve analysis code was previously developed in C++ to analyze thermoluminescent dosimeter glow curves using automated peak detection while applying a first-order kinetics model. A newer version of this code was implemented to improve the automated peak detection and curve fitting models. The Stochastic Gradient Descent Algorithm was introduced to replace the prior approach of taking first and second-order derivatives for peak detection. Additionally, early stopping mechanisms were invoked to improve the previously used Levenberg-Marquardt Algorithm employed for curve fitting. The two software versions were compared through glow curve analysis of different thermoluminescent dosimeter materials and calculation of the corresponding figures of merit. Altogether improvements were shown, namely an increase in the number of peaks detected and a reduction of the mean figure of merit by approximately 46%.

137Cs↗
DOE OSTI2022

Phase transitions in high-purity zirconium under dynamic compression

In this work, we present results from ramp compression experiments on high-purity Zr that show the α → ω, ω → β, as well as reverse β → ω phase transitions. Simulations with a multi-phase equation of state and phenomenological kinetic model match the experimental wave profiles well. While the dynamic α ! ! transition occurs ~ 9 GPa above the equilibrium phase boundary, the ω → β transition occurs within 0.9 GPa of equilibrium. We estimate that the dynamic compression path intersects the equilibrium ω – β line at P = 29:2 GPa, and T = 490 K. The thermodynamic path in the interior of the sample lies ~ 100 K above the isentrope at the point of the ω → β transition. Approximately half of this dissipative temperature rise is due to plastic work, and half is due to the non-equilibrium α → ω transition. The inferred rate of the α → ω transition is several orders of magnitude higher than that measured in dynamic diamond anvil cell (DDAC) experiments in an overlapping pressure range. We discuss a model for the influence of shear stress on the nucleation rate. We find that the shear stress s ji has the same effect on the nucleation rate as a pressure increase δP = cϵ ij s ji /(ΔV/V); where c is a geometric constant ~ 1 and, ϵ ij are the transformation shear strains. The small fractional volume change ΔV/V ≈ 0:1 at the α → ω transition amplifies the effect of shear stress, and we estimate that for this case δP is in the range of several GPa. Correcting our transition rate to a hydrostatic rate brings it approximately into line with the DDAC results, suggesting that shear stress plays a significant role in the transformation rate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Terahertz Second-Harmonic Generation from Lightwave Acceleration of Symmetry-Breaking Nonlinear Supercurrents

We report terahertz (THz) light-induced second harmonic generation, in superconductors with inversion symmetry that forbid even-order nonlinearities. The THz second harmonic emission vanishes above the superconductor critical temperature and arises from precession of twisted Anderson pseudospins at a multicycle, THz driving frequency that is not allowed by equilibrium symmetry. We explain the microscopic physics by a dynamical symmetry breaking principle at sub-THz-cycle by using quantum kinetic modeling of the interplay between strong THz-lightwave nonlinearity and pulse propagation. In this work, the resulting nonzero integrated pulse area inside the superconductor leads to light-induced nonlinear supercurrents due to subcycle Cooper pair acceleration, in contrast to dc-biased superconductors, which can be controlled by the band structure and THz driving field below the superconducting gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phonon-Assisted Ballistic Current from First-Principles Calculations

The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which originates from asymmetric carrier generation due to scattering processes, also constitutes an important contribution to the overall kinetic model of the BPVE. In this Letter, we use a perturbative approach to derive a formula for the ballistic current resulting from the intrinsic electron-phonon scattering in a form amenable to first-principles calculation. We then implement the theory and calculate the ballistic current of the prototypical BPVE material BaTiO 3 using quantum-mechanical density functional theory. The magnitude of the ballistic current is comparable to that of the shift current, and the total spectrum (shift plus ballistic) agrees well with the experimentally measured photocurrents. Furthermore, we show that the ballistic current is sensitive to structural change, which could benefit future photovoltaic materials design.

14 SOLAR ENERGY↗
DOE OSTI2024

Using in situ UO 2 bicrystal sintering to understand grain boundary dislocation nucleation kinetics and creep

Capillary evolution at bicrystal UO 2 grain boundaries is characterized using in situ transmission electron microscopy. The discontinuous nature of the densification process, both particle rotation and axial strain, along with the large activation stress for densification support a hypothesis that grain boundary strain in UO 2 follows nucleation rate limited kinetics at low to intermediate stresses, that is, less than ≈ 10 8 PA. Further, the temperature dependence of the average activation stress for sintering agrees well with analysis of bulk sintering data and creep data reported within the literature when analyzed in the context of a grain boundary dislocation nucleation rate limited kinetic model.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantifications of growth rate and particle size of magnesium silicate hydrate cement using small‐angle X‐ray scattering

The focus of recent research on cement binders has shifted to alternatives such as magnesium silicate hydrate (M-S-H) to mitigate the environmental impact of conventional concrete production. However, a detailed understanding of the morphology and growth rate of M-S-H, which informs its applicability as a cementing agent, is lacking. These properties are important as they influence cement hydration and consequently the development of macroscopic properties. Here, in this study, the particle size distribution and growth rate of M-S-H synthesized by mixing aqueous stock solutions were analyzed using synchrotron-based small-angle X-ray scattering. The reaction solutions contained dissolved magnesium and silicon with concentrations ranging from 2 to 500 mM, corresponding to saturation indices with respect to M-S-H endmembers, M 0.75 -S-H and M 1.50 -S-H, between 5.8 and 10.3. The precipitation rates of M-S-H align with affinity-based kinetic models and can be described by the following equations: For M 0.75 -S-H: 𝑟 M 0.75 −S−H =10 −9.54±0.70 ⁢(Ω$^{0.59±0.08}_{M_{0.75}⁢\textrm{SH}}$−1), and for M 1.50 -S-H: 𝑟 M 1.50 −S−H =10 −7.56±0.37 ⁢(Ω$^{0.34±0.04}_{M_{1.50}⁢\textrm{SH}}$−1), where 𝑟 is the rate in mol/L/s, and Ω represents the saturation ratio with respect to M-S-H. Moreover, we observed that changing the [Mg]/[Si] ratio affects particle size, a trend that cannot be fully explained by changes in the saturation index alone. These insights are critical for improving the predictability and control of cementation in concrete that utilizes M-S-H-based binders.

M-S-H↗
DOE OSTI2022

High-Fuel Loading Ignition Delay Time Characterization of Hydrogen/Natural Gas/Ammonia at Gas Turbine-Relevant Conditions Inside a High-Pressure Shock Tube

Abstract This study explores the combustion characterization of high-fuel percentage, air-diluted mixtures of H2 mixed with natural gas (NG) as well as mixtures of H2 and NH3 at temperatures and pressures relevant to turbine operating conditions (20–30 bar, 1000–1500 K). Lower temperatures (below 1070 K) exhibit preignition characteristics due to non-homogeneity. An attempt to mitigate these occurrences at high pressures is investigated using the constrained reaction volume (CRV) stage-filling technique. Due to the need to further refine the facility CRV stage-filling uncertainty, only higher temperature data will be interpreted at this time. The test conditions in this study closely replicate the temperatures, pressures, and mixtures that would be seen in hydrogen-powered gas turbines, making it the first to explore such conditions. The experimental IDTs were compared against the current state-of-the-art chemical kinetic models for mechanism validation. The current work will advance H2-powered turbines and aims to determine the optimum molecular ratio of H2 when mixed with natural gas.

Pierro, Michael↗
DOE OSTI2023

Thixotropy, antithixotropy, and viscoelasticity in hysteresis

Thixotropy, antithixotropy, and viscoelasticity are three types of time-dependent dynamics that involve fundamentally different underlying physical processes. Here, we show that the three dynamics exhibit different signatures in hysteresis by examining the fingerprints of the simplest thixotropic kinetic model, a new antithixotropic model that we introduce here, and the Giesekus model. We start by showing that a consistent protocol to generate hysteresis loops is a discrete shear-rate controlled ramp that begins and ends at high shear rates, rather than at low shear rates. Using this protocol, we identify two distinguishing features in the resulting stress versus shear rate loops. The first is the direction of the hysteresis loops: clockwise for thixotropy, but counterclockwise for viscoelasticity and antithixotropy. A second feature is achieved at high ramping rates where all responses lose hysteresis: the viscoelastic response shows a stress plateau at low shear rates due to lack of stress relaxation, whereas the thixotropic and antithixotropic responses are purely viscous with minimal shear thinning or thickening. We establish further evidence for these signatures by experimentally measuring the hysteresis of Laponite suspensions, carbon black suspensions, and poly(ethylene oxide) solutions, each representing a historically accepted example of each class of material behavior. The signatures measured in experiments are consistent with those predicted by the three models. This study reveals different fingerprints in hysteresis loops associated with thixotropy, antithixotropy, and viscoelasticity, which may be helpful in distinguishing the three time-dependent responses.

Mechanics↗
DOE OSTI2020

Ultimate Suppression of Thermal Transport in Amorphous Silicon Nitride by Phononic Nanostructure.

Engineering the thermal conductivity of amorphous materials is highly essential for the thermal management of future electronic devices. Here, we demonstrate the impact of ultrafine nanostructuring on the thermal conductivity reduction of amorphous silicon nitride (a-Si3N4) thin films, in which the thermal transport is inherently impeded by the atomic disorders. Ultrafine nanostructuring with feature sizes below 20 nm allows us to fully suppress contribution of the propagating vibrational modes (propagons), leaving only the diffusive vibrational modes (diffusons) to contribute to thermal transport in a-Si3N4. A combination of the phonon-gas kinetics model and the Allen-Feldmann theory reproduced the measured results without any fitting parameters. The thermal conductivity reduction was explained as extremely strong diffusive boundary scattering of both propagons and diffusIons. These findings give rise to substantial tunability of thermal conductivity of amorphous materials, which enables us to provide better thermal solutions in microelectronic devices.

Tambo, Naoki↗
DOE OSTI2020

Electron Transfer from Semiconductor Nanocrystals to Redox Enzymes

This review summarizes progress in understanding electron transfer from photoexcited nanocrystals to redox enzymes. The combination of the light-harvesting properties of nanocrystals and the catalytic properties of redox enzymes has emerged as a versatile platform to drive a variety of enzyme-catalyzed reactions with light. Transfer of a photoexcited charge from a nanocrystal to an enzyme is a critical first step for these reactions. This process has been studied in depth in systems that combine Cd-chalcogenide nanocrystals with hydrogenases. The two components can be assembled in close proximity to enable direct interfacial electron transfer or integrated with redox mediators to transport charges. Time-resolved spectroscopy and kinetic modeling have been used to measure the rates and efficiencies of the electron transfer. Electron transfer has been described within the framework of Marcus theory, providing insights into the factors that can be used to control the photochemical activity of these biohybrid systems. The range of potential applications and reactions that can be achieved using nanocrystal–enzyme systems is expanding, and numerous fundamental and practical questions remain to be addressed.

Chemistry↗
DOE OSTI2023

Platinum Surface Oxide and Oxygen Reduction Reaction Kinetics during Transient Fuel Cell Operation

Pt surface oxide coverage (POC) and Oxygen Reduction Reaction (ORR) were measured under a range of operating conditions in a Proton Exchange Membrane Fuel Cell (PEMFC). Sensitivity analysis suggests that adsorption of sulfonate groups of the ionomer on the Pt surface plays an important role in POC and ORR kinetics. Although both Pt oxide growth and ORR activity decay follow a logarithm of time behavior, it is found that ORR kinetics are affected by at least two different types of Pt oxide. A semi-empirical ORR kinetic model is proposed taking into account the effect of ionomer and Pt oxide types. The model is capable of providing a quantitative prediction of POC and ORR activity over a range of potential, temperature, relative humidity, and time that is relevant to normal PEMFC operation.

Electrochemistry↗
DOE OSTI2020

TChem 2.0

The TChem toolkit is an object-oriented C++ software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provides capabilities for thermodynamic properties and gas-phase and surface chemistry. The computations rely on the Kokkos framework for parallel execution on many-core and GPU-based platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2752 O

Kim, Kyungjoo↗
DOE OSTI2024

TChem-atm v1.0

SAND2024-11300O TChem-atm is a software library that was developed to solve complex kinetic models for atmospheric chemistry applications. TChem-atm interface employs a hierarchical parallelism design to exploit the massive parallelism available from modern computing platforms. It also supports gas atmospheric chemistry applications, e.g., the energy exascale earth system model. TChem can be used as a box model or coupled with a climate model to compute the time evolution of gas tracer species. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Safta, Cosmin↗
DOE OSTI2021

Data from Response Surface Methodology Guided Adsorption and Recovery of Free Fatty Acids from Oil Using Resin

The presence of free fatty acids interferes with the conversion of plant oils to biodiesel. Four strong and weak base resins were evaluated for the removal of free fatty acids (FFA) from oil. Amberlite FPA 51 showed the highest adsorption capacity of FFA. A resin concentration above 3% could enable a higher percentage FFA adsorption. The adsorption process fitted a pseudo-first-order kinetic model and achieved equilibrium in approximately 8 h. A full factorial design was used to optimize the resin and FFA concentrations at a fixed temperature (40° C). A ratio of resin to fatty acid concentrations above 1.875 was sufficient for 70% adsorption and the amount adsorbed continued to increase with further added resin. A two-step washing of resin using hexane and ethanol recovered approximately 67.55% ± 4.05% of the initially added fatty acid. The resin that was used was regenerated with 5% NaOH and re-used for a minimum of three consecutive cycles. However, the adsorption capacity diminished to 75% of the initial cycle in cycles 2 and 3. Thus, the work presents a resin-based process for deacidification of oil to reduce fatty acid content of oil for biodiesel production.

Conversion↗
DOE OSTI2026

Single-shot picosecond pump coherent Rayleigh scattering thermometry

A single-shot coherent Rayleigh scattering (CRS) technique capable of measurement times less than 10 ns is presented. Here, the use of a mode-locked picosecond pump laser yields repeatable electrostrictive forcing compared to previous CRS experiments using unseeded nanosecond pump pulses, which are beset by shot-to-shot variations. Quantitative measurements are achieved by dispersing the CRS signal onto an EMCCD sensor using a virtually imaged phased array and comparing the experimental spectra to an existing kinetic model with a least-squares fitting routine. Measurements are demonstrated at ambient and low-pressure (2 Torr), low-temperature (100 K) conditions where the CRS measurement is within the collisionless regime. Single-shot statistics indicated precision and accuracy within 4% at ambient conditions and within 8% at low density and temperature conditions. This single-shot CRS technique is a powerful diagnostic tool with potential for multi-parameter measurements in complex flow environments, including high-speed aerodynamic ground test facilities.

Senior, William Charles Bowman [Sandia National La↗
DOE OSTI2022

Autoencoder Neural Network for chemically reacting systems

Incorporating detailed chemical kinetic models is critical for accurate simulations of reacting flows. However, detailed models involve a large number of thermochemical (TC) state variables. Solving the governing equations to evolve these TC variables becomes impractical for real-world applications. In this work, we propose an autoencoder (AE) neural network (NN)-based reduced model to accelerate such simulations. The AE NN is first trained to find a low-dimensional latent representation of the TC states. Then, the evolving state of a chemical system can be tracked by solving the equations of the latent variables instead of the original TC equations. We demonstrate the reduced model in a syngas CO/H 2 combustion system, using training data collected from canonical perfectly stirred reactors (PSRs). It is found that the AE model can reduce the dimension of the combustion system from 12 to 2 while maintaining low reconstruction error and excellent elemental mass conservation for the test dataset. In the a posteriori test, the combustion states obtained from solving the two latent equations are compared to those from solving the 12 equations of the full model. The AE reduced method is found to be able to capture the diverse combustion states on the top two branches of the S-curve well including the extinction turning point, but with higher prediction errors for states near the ignition turning point.

97 MATHEMATICS AND COMPUTING↗