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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Throughput Optimization of Molybdenum Carbide Nanoparticle Catalysts in a Continuous Flow Reactor Using Design of Experiments

Transition metal carbides (TMCs) have attracted significant attention because of their applications toward a wide range of catalytic transformations. However, the practicality of their synthesis is still limited because of the harsh conditions in which most TMCs are prepared. Recently, a solution-phase synthesis of phase-pure a-MoC1-x nanoparticles was presented. While this synthetic route yielded nanoparticles with exceptional catalytic performance, the reaction parameter space was not explored, and catalyst throughput was not optimized for scale-up. Continuous flow platforms coupled with statistical design of experiments (DoE) can provide a powerful method for understanding the reaction parameter space for optimizations. Here, we demonstrate the use of statistical DoE in tandem with response surface methodology for a parametric screening analysis to optimize the throughput of a MoC1-x nanoparticle synthesis utilizing a millifluidic flow reactor. A full factorial design was implemented to evaluate four input variables (reaction temperature, flow rate, solvent fraction of oleylamine, and precursor concentration) that carry statistically significant effects on three responses (throughput, residence time, and isolated yield). A Doehlert matrix was implemented to investigate each significant variable at a higher number of levels to optimize throughput. Our results give a nonintuitive set of experimental conditions that resulted in an optimized throughput of 2.2 g h-1. This translates to a 50-fold increase in throughput compared to the previously reported batch method. The catalytic performance of the MoC1-x nanoparticles produced under optimized throughput was demonstrated in the CO2 hydrogenation reaction. This DoE screening analysis and throughput optimization of MoC1-x synthesis open the door to an increased feasibility for scale-up.

design of experiments↗
NASA NTRS2003

Current Status of Post-combustor Trace Chemistry Modeling and Simulation at NASA Glenn Research Center

The overall objective of the current effort at NASA GRC is to evaluate, develop, and apply methodologies suitable for modeling intra-engine trace chemical changes over post combustor flow path relevant to the pollutant emissions from aircraft engines. At the present time, the focus is the high pressure turbine environment. At first, the trace chemistry model of CNEWT were implemented into GLENN-HT as well as NCC. Then, CNEWT, CGLENN-HT, and NCC were applied to the trace species evolution in a cascade of Cambridge University's No. 2 rotor and in a turbine vane passage. In general, the results from these different codes provide similar features. However, the details of some of the quantities of interest can be sensitive to the differences of these codes. This report summaries the implementation effort and presents the comparison of the No. 2 rotor results obtained from these different codes. The comparison of the turbine vane passage results is reported elsewhere. In addition to the implementation of trace chemistry model into existing CFD codes, several pre/post-processing tools that can handle the manipulations of the geometry, the unstructured and structured grids as well as the CFD solutions also have been enhanced and seamlessly tied with NCC, CGLENN-HT, and CNEWT. Thus, a complete CFD package consisting of pre/post-processing tools and flow solvers suitable for post-combustor intra-engine trace chemistry study is assembled.

Wey, Thomas↗
DOE OSTI2023

Reducing the matrix effect in mass spectral imaging of biofilms using flow-cell culture

The interactions between soil microorganisms and soil minerals play a crucial role in the formation and evolution of minerals and the stability of soil aggregates. Due to the heterogeneity and diversity of the soil environment, the under-standing of the functions of bacterial biofilms in soil minerals at the microscale is limited. A soil mineral-bacterial biofilm system was used as a model in this study, and it was analyzed by time-of-flight secondary ion mass spectrometry (ToF-SIMS) to acquire molecular level information. Static culture in multi-wells and dynamic flow-cell culture in microfluidics of biofilms were investigated. Our results show that more characteristic molecules of biofilms can be observed in SIMS spectra of the flow-cell culture. In contrast, biofilm signature peaks are buried under the mineral components in SIMS spectra in the static culture case. Spectral overlay was used in peak selection prior to performing Principal component analysis (PCA). Comparisons of the PCA results between the static and flow-cell culture show more pronounced molecular features and higher loadings of organic peaks of the dynamic cultured specimens. For example, fatty acids secreted from bacterial biofilm extracellular polymeric substance are likely to be responsible for biofilm dispersal due to mineral treatment up to 48 h. Such findings suggest that the use of microfluidic cells to dynamically culture biofilms be a more suitable method for reducing the matrix effect arisen from the growth medium and minerals as a perturbation fac-tor for improved spectral and multivariate analysis of complex mass spectral data in ToF-SIMS. These results show that the interaction mechanism between biofilms and soil minerals at the molecular level can be better studied using the flow-cell culture and advanced mass spectral imaging techniques like ToF-SIMS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Progress Toward Affordable High Fidelity Combustion Simulations Using Filtered Density Functions for Hypersonic Flows in Complex Geometries

Significant progress has been made in the development of subgrid scale (SGS) closures based on a filtered density function (FDF) for large eddy simulations (LES) of turbulent reacting flows. The FDF is the counterpart of the probability density function (PDF) method, which has proven effective in Reynolds averaged simulations (RAS). However, while systematic progress is being made advancing the FDF models for relatively simple flows and lab-scale flames, the application of these methods in complex geometries and high speed, wall-bounded flows with shocks remains a challenge. The key difficulties are the significant computational cost associated with solving the FDF transport equation and numerically stiff finite rate chemistry. For LES/FDF methods to make a more significant impact in practical applications a pragmatic approach must be taken that significantly reduces the computational cost while maintaining high modeling fidelity. An example of one such ongoing effort is at the NASA Langley Research Center, where the first generation FDF models, namely the scalar filtered mass density function (SFMDF) are being implemented into VULCAN, a production-quality RAS and LES solver widely used for design of high speed propulsion flowpaths. This effort leverages internal and external collaborations to reduce the overall computational cost of high fidelity simulations in VULCAN by: implementing high order methods that allow reduction in the total number of computational cells without loss in accuracy; implementing first generation of high fidelity scalar PDF/FDF models applicable to high-speed compressible flows; coupling RAS/PDF and LES/FDF into a hybrid framework to efficiently and accurately model the effects of combustion in the vicinity of the walls; developing efficient Lagrangian particle tracking algorithms to support robust solutions of the FDF equations for high speed flows; and utilizing finite rate chemistry parametrization, such as flamelet models, to reduce the number of transported reactive species and remove numerical stiffness. This paper briefly introduces the SFMDF model (highlighting key benefits and challenges), and discusses particle tracking for flows with shocks, the hybrid coupled RAS/PDF and LES/FDF model, flamelet generated manifolds (FGM) model, and the Irregularly Portioned Lagrangian Monte Carlo Finite Difference (IPLMCFD) methodology for scalable simulation of high-speed reacting compressible flows.

Drozda, Tomasz G.↗
DOE OSTI2026

Experimental Investigation of Uranium and Iron Condensation from High-Temperature Plasma Conditions

We used a plasma flow reactor (PFR) to generate synthetic fallout nanoparticles from vapor-phase condensation of two different input concentrations of uranium and iron analytes (U/Fe = 1:1 and 1:2). Synthetic fallout from complex chemical matrices (e.g., mixtures of U and Fe) has not been generated in this setup before and allows for the observation of relative condensation and fractionation of nuclear debris. Experiments were conducted under two different temperature histories with variations in particle flow patterns along the PFR. Transmission electron microscopy (TEM) observation and analysis of the nanoparticles revealed variations in speciation of uranium oxides (UO 2 and α-UO 3 ) depending on the competition between flow mixing and oxygen sequestration by iron. A ternary metal oxide, UFeO 4 , was observed in addition to iron oxides (e.g., FeO and Fe 3 O 4 ), which suggests that fallout models should account for chemical speciation of ternary metal oxides (i.e., UFeO 4 ) and their relative condensation behaviors in addition to those of singular metal oxides (e.g., FeO and UO 2 ). X-ray Energy Dispersive Spectroscopy (EDS) elemental maps showed that some particles had Fe-rich cores surrounded by U-rich regions. This suggests that either condensed U oxides coagulate onto molten Fe oxides or that the increase in iron analyte concentration might drive the system toward a higher degree of supersaturation, leading to earlier formation of iron oxide particles and providing an energetically favored pathway for nucleation of uranium oxides around iron oxide particles.

and nuclear chemistry↗
DOE OSTI2023

Energy Flows in Static and Programmable Catalysts

Programmable catalysts that change on the time scale of a catalytic cycle provide a new opportunity to control the flow of energy to reactants and products to promote faster and more selective chemistry. While traditional chemical manufacturing processes consume energy to achieve favorable reaction conditions, programmable catalysts aim to dynamically add or remove energy to catalytic cycles through perturbations of the catalytic surface via strain, charge, or light. These surface energy flows are quantified by the changes in adsorbate binding energy with time, and the overall efficiency relating energy inputs to catalytic performance is defined by the characteristics of the undulating catalytic surface. Here, understanding and quantifying energy flows in programmable catalysts provides baseline definitions and metrics for comparing dynamic conditions and identifying optimal catalytic performance for more efficient chemical manufacturing.

Binding energy↗
NASA NTRS1995

CFD assessment of the pollutant environment from RD-170 propulsion system testing

Computational Fluid Dynamics (CFD) technology has been used to assess the exhaust plume pollutant environment of the RD-170 engine hot-firing on the F1 Test Stand at Marshall Space Flight Center. Researchers know that rocket engine hot-firing has the potential for forming thermal nitric oxides (NO(x)), as well as producing carbon monoxide (CO) when hydrocarbon fuels are used. Because of the complicated physics involved, however, little attempt has been made to predict the pollutant emissions from ground-based engine testing, except for simplified methods which can grossly underpredict and/or overpredict the pollutant formations in a test environment. The objective of this work, therefore, has been to develop a technology using CFD to describe the underlying pollutant emission physics from ground-based rocket engine testing. This resultant technology is based on a three-dimensional (3D), viscous flow, pressure-based CFD formulation, where wet CO and thermal NO finite-rate chemistry mechanisms are solved with a Penalty Function method. A nominal hot-firing of a RD-170 engine on the F1 stand has been computed. Pertinent test stand flow physics such as the multiple-nozzle clustered engine plume interaction, air aspiration from base and aspirator, plume mixing with entrained air that resulted in contaminant dilution and afterburning, counter-afterburning due to flame bucket water-quenching, plume impingement on the flame bucket, and restricted multiple-plume expansion and turning have been captured. The predicted total emission rates compared reasonably well with those of the existing hydrocarbon engine hot-firing test data.

Wang, Ten-See↗
NASA NTRS1992

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low-density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools. A description of the activity in the Ames Research Center's Aerothermodynamics Branch is also given. Inherent in the process is a strong synergism between ground test and real-gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flow-field simulation codes are discussed. These models have been partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions are sparse; reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground-based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high-enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗
NASA NTRS1991

A new technique for low-to-high altitude predictions of ablative hypersonic flowfields

A parabolized Navier-Stokes (PNS) technique for predicting chemically reacting reentry flows over a wide range of altitudes extending from zero to 259 kft is presented. This coupled-chemistry PNS scheme can use either a strongly implicit solution approach or a two-step solution approach and is used to study a hypersonic flow over various configurations over a Mach-number range of 6.89 to 20. It is demonstrated that the two-step solution provides a combination of accuracy, stability, and computational efficiency. Nonablating low-altitude calculations show that the flowfield is in chemical equilibrium only in the near-wall region, while finite-rate chemistry effects are significant over a major portion of the shock layer, and the Blottner-type linearization of the production terms is unstable for low-altitude high-Reynolds-number conditions.

Bhutta, Bilal A.↗
DOE OSTI2022

Evaluating the Rheo-electric Performance of Aqueous Suspensions of Oxidized Carbon Black

Here, the macroscopic properties of carbon black suspensions are primarily determined by the agglomerate microstructure built of primary aggregates. Conferring colloidal stability in aqueous carbon black suspensions should thus have a drastic impact on their viscosity and conductivity. Carbon black was treated with strong acids following a wet oxidation procedure. An analysis of the resulting particle surface chemistry and electrophoretic mobility was performed in evaluating colloidal stability. Changes in suspension microstructure due to oxidation were observed using small-angle X-ray scattering. Utilizing rheo-electric measurements, the evolution of the viscosity and conductivity of the carbon black suspensions as a function of shear rate and carbon content was thoroughly studied. The carboxyl groups installed on the carbon black surface through oxidation increased the surface charge density and enhanced repulsive interactions. Electrostatic stability inhibited the formation of the large-scale agglomerates in favor of the stable primary aggregates in suspension. While shear thinning, suspension conductivities were found to be weakly dependent on the shear intensity regardless of the carbon content. Most importantly, aqueous carbon black suspensions formulated from electrostatically repulsive primary aggregates displayed a smaller rise in conductivity with carbon content compared to those formulated from attractive agglomerates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nanopore networks in colloidal silica assemblies characterized by XCT for confined fluid flow modeling

Fluid flow through nanopore structures has exhibited different behavior than that described by Darcy's law, derived from pore networks of micrometer scale. Here, pressure assemblies of colloidal silica spheres of specified diameters from 94 to 620 nanometers were prepared as model nano-porous media. The smaller silica spheres tended to form random packing, but some substantial ordering was found in the packing of the larger silica spheres. X-ray computed tomography (XCT), with a voxel resolution of 16 nm, was used to characterize the nanopore networks. The porosity of the Nano-XCT pore network (34%) was less than the total porosity of the assemblies as determined by X-ray attenuation (52%), possibly due to the limits of voxel resolution during segmentation. Fluid flow in the nanopore networks was simulated using the single-phase Lattice Boltzmann Method, and the simulated permeability was compared with the empirical and experimental values. Based on our characterization, although a well-ordered packing of silica spheres was not achieved, it was found that the nanopore networks in the colloidal silica assemblies had pore size distributions corresponding to the particle sizes. The simulated permeability was less than the experimental measurement for water flow, but the complex packing of silica spheres and surface chemistry issues need to be considered in future research.

02 PETROLEUM↗
DOE OSTI2021

Saturation Carrying Capacity for Group A Particles in a Circulating Fluidized Bed

Empirical models continue to play a significant role in the design process of multiphase chemical reactors, particularly riser reactors in circulating fluidized bed (CFB) processes. It is imperative that accurate, industrial relevant correlations are developed to aid these design efforts. Using poor correlations could result in startup issues and significant redesign work. In this work, a new correlation is proposed to predict the saturation carrying capacity of Geldart Group A particles. This new correlation improves upon the currently available correlations for these materials and covers a broad range of Geldart Group A particles (particle diameters from 52 to 70 µm, and Archimedes numbers ranging from 5 to 20), superficial gas velocities (1 to 4 m/s), and riser diameters (0.066 to 0.3048 m). The new correlation has an Absolute Average Percent Deviation of only 17.6%, making it the most accurate correlation for Geldart Group A particles in the current literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Applicability of empirical data currently used in predicting solid propellant exhaust plumes

Theoretical and experimental approaches to exhaust plume analysis are compared. A two-phase model is extended to include treatment of reacting gas chemistry, and thermodynamical modeling of the gaseous phase of the flow field is considered. The applicability of empirical data currently available to define particle drag coefficients, heat transfer coefficients, mean particle size, and particle size distributions is investigated. Experimental and analytical comparisons are presented for subscale solid rocket motors operating at three altitudes with attention to pitot total pressure and stagnation point heating rate measurements. The mathematical treatment input requirements are explained. The two-phase flow field solution adequately predicts gasdynamic properties in the inviscid portion of two-phase exhaust plumes. It is found that prediction of exhaust plume gas pressures requires an adequate model of flow field dynamics.

Tevepaugh, J. A.↗
NASA NTRS1989

Real gas flow computations using algebraic reduction

It is shown that algebraic reduction can be extensively used in the computation of source terms for chemical species in chemically reacting flow fields. Cases of computation from chemical equilibrium and frozen chemistry are considered. For the case of chemical equilibrium the implementation of algebraic reduction method is shown to produce satisfactory results with computational efficiency better than comparable methods. For the case of finite rate chemistry, algebraic reduction of the source term expression for the species is used to obtain a directly integrable expression.

Nagaraj, N.↗
NASA NTRS1995

Sulfuric Acid Monohydrate: Formation and Heterogeneous Chemistry in the Stratosphere

We have investigated some thermodynamic properties (i.e., freezing/melting points) and heterogeneous chemistry of sulfuric acid monohydrate (SAM, H2SO4.H2O), using a fast flow reactor coupled to a quadrupole mass spectrometer. The freezing point observations of thin liquid sulfuric acid films show that for acid contents between 75 and 85 wt % the monohydrate crystallizes readily at temperatures between 220 and 240 K on a glass substrate. Once formed, SAM can be thermodynamically stable in the H2O partial pressure range of (1-4) x 10(exp -4) torr and in the temperature range of 220-240 K. For a constant H2O partial pressure, lowering the temperature causes SAM to melt when the temperature and water partial pressure conditions are out of its stability regime. The reaction probability measurements indicate that the hydrolysis of N2O5 is significantly suppressed owing to the formation of crystalline SAM: The reaction probability on water-rich SAM (with higher relative humidity, or RH) is of the order of 10(exp -3) at 210 K and decreases by more than an order of magnitude for the acid-rich form (with lower RH). The hydrolysis rate of ClONO2 on water-rich SAM is even smaller, of the order of 10(exp -4) at 195 K. These reported values on crystalline SAM are much smaller than those on liquid solutions. No enhancement of these reactions is observed in the presence of HCl vapor at the stratospheric concentrations. In addition, Brunauer, Emmett, and Teller analysis of gas adsorption isotherms and photomicrography have been performed to characterize the surface roughness and porosities of the SAM substrate. The results suggest the possible formation of SAM in some regions of the middle- or low-latitude stratosphere and, consequently, much slower heterogeneous reactions on the frozen aerosols.

Zhang, Renyi↗
DOE OSTI2025

Development for Integrated System-Level Analysis Capabilities in SAM for Molten Salt Reactors

In recent years, there has been renewed interest in Molten Salt Reactors (MSRs) for their potential advantages compared to reactors that rely on solid fuel. In response to such interest, many methods and codes have been developed to capture the unique features of MSRs. Among them, the System Analysis Module (SAM) is a modern system analysis tool that provides fast-running, modest-fidelity, whole-plant transient analysis capabilities, essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. For liquid-fuel MSRs, the complex physics and chemistry involved in MSR operation—such as reactor kinetics, fluid flow, heat transfer, and salt composition dynamics—pose significant challenges for system-level modeling. Specific modeling capabilities are needed for system-level transient simulation. This paper presents recent advancements in SAM capability enhancements for system-level modeling of MSRs, focusing on improved simulation fidelity, computational efficiency, and multi-physics integration. Key enhancements include the development of species transport, Delayed Neutron Precursor (DNP) drift, modified Point Kinetics Equations (PKE), decay heat modeling, key fission product behavior, salt corrosion, and thermal-hydraulic coupling, as well as code robustness and performance enhancements for MSR applications. The code enhancement allows for better predictive accuracy in safety analysis, transient behavior, and operational optimization, thus supporting the design and licensing of next-generation MSRs. Results from case studies are presented to demonstrate the benefits of these enhancements in accurately capturing key reactor transient behaviors.

Hu, Rui (ORCID:0000000237712920)↗