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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Unexpected trends in the enhanced Ce 3+ surface concentration in ceria–zirconia catalyst materials

Despite the immense importance of ceria–zirconia solid solutions in heterogeneous catalysis, and the growing consensus that catalytic activity correlates with the concentration of reduced Ce 3+ species and accompanying oxygen vacancies, the extent of reduction at the surfaces of these materials, where catalysis occurs, is unknown. Using angle-resolved X-ray Absorption Near Edge Spectroscopy (XANES), we quantify under technologically relevant conditions the Ce 3+ concentration in the surface (2–3 nm) and bulk regions of ceria–zirconia films grown on single crystal yttria-stabilized zirconia, YSZ (001). In all circumstances, we observe substantial Ce 3+ enrichment at the surface relative to the bulk. Surprisingly, the degree of enhancement is highest in the absence of Zr. This behavior stands in direct contrast to that of the bulk in which the Ce 3+ concentration monotonically increases with increasing Zr content. Overall, these results suggest that while Zr enhances the oxygen storage capacity in ceria, undoped ceria may have higher surface catalytic activity. They further urge caution in the use of bulk properties as surrogate descriptors for surface characteristics and hence catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Addressing the sensitivity of signals from solid/liquid ambient pressure XPS (APXPS) measurement

Ambient pressure XPS has demonstrated its great potential in probing the solid/liquid interface, which is a central piece in electrocatalytic, corrosion, and energy storage systems. Additionally, despite the advantage of ambient pressure XPS being a surface sensitive characterization technique, the ability of differentiating the surface adsorbed species (~Å scale) and bulk electrolyte (~10 nm scale) in the spectrum depends on the delicate balance between bulk solution concentration (C), surface coverage (θ), bulk liquid layer thickness (L), and inelastic mean free path (λ) as a function of photon energy. By investigating a model system of gold dissolving in a bromide solution, the connection between theoretical prediction at the atomic resolution and macroscopic observable spectrum is established.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Size and Charge Effects on Crossover of Flow Battery Reactants Evaluated by Quinone Permeabilities Through Nafion

Organic reactants are promising candidates for long-lifetime redox flow batteries, and synthetic chemistry unlocks a wide design space for new molecules. Minimizing crossover of these molecules through ion exchange membranes is one important design consideration, but the ways in which the crossover rate depends on the structure of the crossing species remain unclear. Here, we contribute a systematic evaluation of size- and charge-based effects on dilute-solution small molecule permeability through the Nafion NR212 cation exchange membrane. We found that increasing the magnitude of charge number z with the same sign as membrane fixed charges, achieved here by successive sulfonation of quinone redox cores, results in more than an order of magnitude permeability reduction per sulfonate. Size-based effects, understood by comparing the Stokes radii of the quinones studied, also reduces permeability with increasing effective molecule size, but doubling the effective size of the redox reactants resulted in a permeability decrease of less than a factor of three.

25 ENERGY STORAGE↗
DOE OSTI2023

Improved Platform for the Benchtop Study of Complex Radiological Environments that Affect Fallout Formation: DHS Feasbility Study (Final Report)

Fallout analysis is a crucial field of study as it provides insight into the structural interactions that occur between radiological components and their surroundings following a nuclear event. Due to the complexity of actual fallout samples, setups like the plasma flow reactor (PFR) at LLNL have been developed to synthesize fallout in a controlled environment. While the PFR allows for control of parameters such as initial temperature, cooling rate, and concentration of radiological species, controlling the concentration of water has remained a challenge as samples are introduced into the setup via aqueous solution. To that end, our goal with this project was to develop methodologies to (1) monitor and (2) control the presence of water in the PFR. We found that a commercially available FTIR and MCT detector was sufficient to monitor the presence of both condensed and vapor-phase water, while a desolvating nebulizer could be used to control the amount of water injected into the system. In total, the results of this feasibility study have expanded the ability of the flow reactor to investigate key sensitivities that influence fallout formation.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Design of CO 2 Selective Type 3 Porous Liquids Through Porous Host Morphology

Direct air capture (DAC) of CO 2 is a negative emission technology under development to limit the impacts of climate change. The dilute concentration of CO 2 in the atmosphere (~400 ppm) requires new materials for carbon capture with increased CO 2 selectivity that is not met with current carbon capture materials. Porous liquids (PLs) are an emerging candidate for carbon capture and consists of a combination of solvents and porous hosts that creates a liquid with permanent porosity. The fundamental mechanisms of carbon capture in a PL are relatively unknown. To uncover these mechanisms, PLs were synthesized consisting of three different zeolitic-imidazolate framework (ZIF-8, ZIF-67, or ZIF-69) porous host in a water/glycol/2-methylimidazole solvent. The most stable composition was based on ZIF-8 and exhibited carbon capture following exposure to CO 2 . Density functional theory identified a three-step carbon capture mechanism based on (i) reaction of OH- with ethylene glycol in the solution followed by (ii) formation of 2-hydroxyethyl carbonate, which (iii) further react with OH- to form a carbonate species. This mechanism was validated with experimental nuclear magnetic resonance spectroscopy (NMR) to identify the dissolved carbonate phases and the decrease in the pH during CO 2 exposure. Deuterated samples of the ZIF-8 PLs were synthesized and analyzed via neutron diffraction at the Spallation Neutron Sources at Oak Ridge National Laboratory. Results identified differences in diffraction for PLs pre- and post-CO 2 exposure that will be combined with ab initio molecular dynamics data of the same PL composition to identify how the presence of a solvent-porous host interfaces results in carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Modeling of InP metalorganic chemical vapor deposition

The growth of InP by metalorganic chemical vapor deposition (MOCVD) in a horizontal reactor is being modeled with a commercially available computational fluid dynamics modeling code. The mathematical treatment of the MOCVD process has four primary areas of concern: 1) transport phenomena, 2) chemistry, 3) boundary conditions, and 4) numerical solution methods. The transport processes involved in CVD are described by conservation of total mass, momentum, energy, and atomic species. Momentum conservation is described by a generalized form of the Navier-Stokes equation for a Newtonian fluid and laminar flow. The effect of Soret diffusion on the transport of particular chemical species and on the predicted deposition rate is examined. Both gas-phase and surface chemical reactions are employed in the model. Boundary conditions are specified at the inlet and walls of the reactor for temperature, fluid flow and chemical species. The coupled set of equations described above is solved by a finite difference method over a nonuniform rectilinear grid in both two and three dimensions. The results of the 2-D computational model is presented for gravity levels of zero- and one-g. The predicted growth rates at one-g are compared to measured growth rates on fused silica substrates.

Black, Linda R.↗
NASA NTRS1996

Utilization of STRAT Data

One of the goals of the STRAT mission was to improve our understanding of transport in the stratosphere. We have used our coupled 2-D model to analyse transport between the tropics and midlatitudes using aircraft measurements of (CO2) and (N2O) made during the SPADE and ASHOE/MAESA campaigns (Boering et al. 1994) for model validation. We have further used the model to estimate errors in the experimental determination of the age of stratospheric air that arise from nonlinear increases of real tracers such as (CO2) and (SF6). The interpretation of measurements made during STRAT is still in progress. Most of the work performed under this contract has been described in the second year progress report, submitted in April of 1996. In the following, the research is summarized and some additional work that has become relevant in the meantime is described. We have developed an interactive model of the dynamics, chemistry and radiation of the stratosphere with partial support from this contract. The dynamics module integrates the primitive equations on a sphere. Lower boundary zonal winds and eddy geopotential heights are specified from observations. Chemistry and tracer transport are done in two dimensions. The chemistry model is a family model. Long lived species are transported and short lived species are determined in intervals of 5 to 10 days by assuming photochemical steady state. Full diurnal integrations with the fast species are performed periodically and diurnal coefficients, derived from the explicit integration are used to determine the steady state solution. Heating rates in the stratosphere are calculated from model ozone and the model temperatures and circulation fields are used in the chemistry transport module.

Source record↗
NASA NTRS2000

Benchmark of FDNS CFD Code For Direct Connect RBCC Test Data

Computational Fluid Dynamics (CFD) analysis results are compared with experimental data from the Pennsylvania State University's (PSU) Propulsion Engineering Research Center (PERC) rocket based combined cycle (RBCC) rocket-ejector experiments. The PERC RBCC experimental hardware was in a direct-connect configuration in diffusion and afterburning (DAB) operation. The objective of the present work was to validate the Finite Difference Navier Stokes (FDNS) CFD code for the rocket-ejector mode internal fluid mechanics and combustion phenomena. A second objective was determine the best application procedures to use FDNS as a predictive/engineering tool. Three-dimensional CFD analysis was performed. Solution methodology and grid requirements are discussed. CFD results are compared to experimental data for static pressure, Raman Spectroscopy species distribution data and RBCC net thrust and specified impulse.

Ruf, J. H.↗
NASA NTRS2002

Specimen block counter-staining for localization of GUS expression in transgenic arabidopsis and tobacco

A simple counter-staining procedure has been developed for comparative beta-glucuronidase (GUS) expression and anatomical localization in transgenic herbaceous arabidopsis and tobacco. This protocol provides good anatomical visualization for monitoring chimeric gene expression at both the organ and tissue levels. It can be used with different histochemical stains and can be extended to the study of woody species. The specimens are paraffin-embedded, the block is trimmed to reveal internal structure, safranin-O staining solution is briefly applied to the surface of the block, then washed off and, after drying, a drop of immersion oil is placed on the stained surface for subsequent photographic work. This gives tissue counter-staining with good structural preservation without loss of GUS staining product; moreover, sample observation is rapid and efficient compared to existing procedures.

NASA Discipline Plant Biology↗
NASA NTRS1994

Permeability of membranes to amino acids and modified amino acids: mechanisms involved in translocation

The amino acid permeability of membranes is of interest because they are one of the key solutes involved in cell function. Membrane permeability coefficients (P) for amino acid classes, including neutral, polar, hydrophobic, and charged species, have been measured and compared using a variety of techniques. Decreasing lipid chain length increased permeability slightly (5-fold), while variations in pH had only minor effects on the permeability coefficients of the amino acids tested in liposomes. Increasing the membrane surface charge increased the permeability of amino acids of the opposite charge, while increasing the cholesterol content decreased membrane permeability. The permeability coefficients for most amino acids tested were surprisingly similar to those previously measured for monovalent cations such as sodium and potassium (approximately 10(-12)-10(-13) cm s-1). This observation suggests that the permeation rates for the neutral, polar and charged amino acids are controlled by bilayer fluctuations and transient defects, rather than partition coefficients and Born energy barriers. Hydrophobic amino acids were 10(2) more permeable than the hydrophilic forms, reflecting their increased partition coefficient values. External pH had dramatic effects on the permeation rates for the modified amino acid lysine methyl ester in response to transmembrane pH gradients. It was established that lysine methyl ester and other modified short peptides permeate rapidly (P = 10(-2) cm s-1) as neutral (deprotonated) molecules. It was also shown that charge distributions dramatically alter permeation rates for modified di-peptides. These results may relate to the movement of peptides through membranes during protein translocation and to the origin of cellular membrane transport on the early Earth.

Review↗
NASA NTRS2008

Design of a Mach-3 Nozzle for TBCC Testing in the NASA LaRC 8-ft High Temperature Tunnel

A new nozzle is being constructed for the NASA Langley Research Center 8-Foot High Temperature Tunnel. The axisymmetric nozzle was designed with a Mach-3 exit flow for testing Turbine-Based Combined-Cycle engines at a Mach number in the vicinity of the transition from turbojet to ramjet operation. The nozzle contour was designed using the NASA Langley IMOCND computer program which solves the potential equation using the classical method of characteristics. To include viscous effects, the design procedure iterated the MOC contour generation with CFD Navier-Stokes calculations, adjusting MOC input parameters until target nozzle-exit conditions were achieved in the Navier-Stokes calculations. The design process was complicated by a requirement to use the final 29.5 inches of an existing 54.5-inch exit-diameter Mach-5 nozzle contour. This was accomplished by generating a Mach-3 contour that matched the radius of the Mach-5 contour at the match point and using a 3rd order polynomial to create a smooth transition between the two contours. During the final evaluation of the design it was realized that the throat diameter is more than half that of the upstream mixing chamber. This led to the concern that large vortical structures generated in the mixer would persist downstream, affecting nozzle-exit flow. This concern was addressed by analyzing the results of three-dimensional, viscous, numerical simulations of the entire flowfield, from the exit of the facility combustor to the nozzle exit. An analysis of the solution indicated that large scale structures do not pass through the throat and that both the total temperature and species (CO2) are well mixed in the mixer, providing uniform flow to the nozzle and subsequently the test cabin.

Gaffney, Richard L., Jr.↗
DOE OSTI2024

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ∼1/Np with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly non-equilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ~1/$\sqrt{N_p}$ with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly nonequilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Multiphase Species Transport Modeling for Molten Salt Reactors in the System Analysis Module: Generation, Decay, Deposition, and Extraction of Insoluble Fission Products

With the increase of interests in the design and deployment of advanced reactor systems, a desire for simulation tools supporting system analysis of reactor operation and safety is rising. Molten salt reactors (MSRs), one of the advanced reactor systems, utilize liquid fused salt fuel as both coolant and fuel. During operation, MSR generates insoluble fission products, including noble metals and gases. The buildup of these species in fuel salt presents safety concerns as they may deposit on surfaces of critical components and produce excessive decay heat, causing the failure of system components. Timely removal of these noble metals and gases would ensure the safe operation of the reactor system. The dynamic nature of salt fuel system, involving the generation, decay, deposition, and extraction of noble metals and gases, calls for robust species transport models to facilitate system analysis and monitoring, and design of efficient species removal components. This paper concentrates on the development of a computational framework for species transport, consisting of multiphase transport model formulation, mass transfer between phases, numerical implementation in MOOSE environment, verification through Method of Manufacture Solutions (MMS) and validation against experimental data from the Molten Salt Reactor Experiment (MSRE). Integrating this framework into the System Analysis Module (SAM) code further enhances SAM’s capabilities for advanced reactor analysis in the future.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1989

Numerical simulation of flow through the Langley parametric scramjet engine

The numerical simulation of a three-dimensional turbulent, reacting flow through the entire Langley parametric scramjet engine has been obtained using a piecewise elliptic approach. The last section in the combustor has been analyzed using a parabolized Navier-Stokes code. The facility nozzle flow was analyzed as a first step. The outflow conditions from the nozzle were chosen as the inflow conditions of the scramjet inlet. The nozzle and the inlet simulation were accomplished by solving the three-dimensional Navier-Stokes equations with a perfect gas assumption. The inlet solution downstream of the scramjet throat was used to provide inflow conditions for the combustor region. The first two regions of the combustor were analyzed using the MacCormack's explicit scheme. However, the source terms in the species equations were solved implicitly. The finite rate chemistry was modeled using the two-step reaction model of Rogers and Chinitz. A complete reaction model was used in the PNS code to solve the last combustor region. The numerical solutions provide an insight of the flow details in a complete hydrogen-fueled scramjet engine module.

Srinivasan, Shivakumar↗
NASA NTRS1989

Theoretical investigation of EM wave generation and radiation in the ULF, ELF, and VLF bands by the electrodynamic orbiting tether

The problem of electromagnetic wave generation by an electrodynamic tethered satellite system is important both for the ordinary operation of such systems and for their possible application as orbiting transmitters. The tether's ionospheric circuit closure problem is closely linked with the propagation of charge-carrying electromagnetic wave packets away from the tethered system. Work is reported which represents a step towards a solution to the problem that takes into account the effects of boundaries and of vertical variations in plasma density, collision frequencies, and ion species. The theory of Alfen wave packet generation by an electrodynamic tethered system in an infinite plasma medium is reviewed, and brief summary of previous work on the problem is given. The consequences of the presence of the boundaries and the vertical nonuniformity are then examined. One of the most significant new features to emerge when ion-neutral collisions are taken into account is the coupling of the Alfven waves to the fast magnetosonic wave. This latter wave is important, as it may be confined by vertical variations in the Alfven speed to a sort of leaky ionospheric wave guide, the resonances of which could be of great importance to the signal received on the Earth's surface. The infinite medium solution for this case where the (uniform) geomagnetic field makes an arbitrary angle with the vertical is taken as the incident wave-packet. Even without a full solution, a number of conclusions can be drawn, the most important of which may be that the electromagnetic field associated with the operation of a steady-current tethered system will probably be too weak to detect on the Earth's surface, even for large tethered currents. This is due to the total reflection of the incident wave at the atmospheric boundary and the inability of a steady-current tethered system to excite the ionospheric wave-guide. An outline of the approach to the numerical problem is given. The use of numerical integrations and boundary conditions consistent with a conducting Earth is proposed to obtain the solution for the horizontal electromagnetic field components at the boundary of the ionosphere with the atmospheric cavity.

Estes, Robert D.↗
NASA NTRS1983

Analysis of the visible spectra of concentrated chromic chloride solutions

In the development of the Redox Energy Storage System, the electrical storage efficiency is low due to the complex chemical reaction of the chromium II and III species. Several studies dealing with the processes occurring at the catalyzed carbon electrode during the charging and discharging of the system are described.

Bunch, W. D.↗