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At least 1,369 records · Page 76

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Incorporating PCM-enabled thermal energy storage into 3D printable cementitious composites

This paper delineates the feasibility of incorporating microencapsulated phase change materials (mPCM) into 3D printable cementitious composite materials. A comprehensive experimental program was carried out to evaluate the impacts of mPCM on the printability, microstructures, mechanical and thermal properties of cementitious 3D printing ‘inks’. Results showed that the mPCM affected the printability of the cementitious ink material based on its physical properties (e.g., particle size) and volume loading – at lower volume loadings, mPCM increased the flowability of the cementitious ink material while leading to increased compressive strength and thermal conductivity for the hardened printed material. However, further increase in mPCM dosage led to a decrease in printability and, therefore, decrease in compressive strength and thermal conductivity as compared to the reference mixture. Here the results also showed that the inclusion of mPCM influence the printing parameters. In general, the inclusion of higher volume contents of mPCM necessitates a higher extrusion rate to achieve a desirable extrudability. Lastly, a thermal network model was formulated for 3D printed mPCM charged building components (e.g., wall). The study shows that microencapsulated PCM materials have good potential to be used in 3D printable cementitious mixtures for improving the thermal and energy performance of 3D printed buildings.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Validation of 3D MHD simulations of Ne/D 2 mixed shattered pellet injection in JET

Nonlinear 3D magnetohydrodynamic (MHD) modeling of shattered pellet injection (SPI) in JET tokamak plasmas is performed with the JOREK code. The study focuses on the validation of simulation result with respect to experimental observations, addressing in particular figures of merit for the efficiency of the SPI, as a technique to mitigate thermal loads by injecting radiative impurities like neon during the thermal quench (TQ) phase of disruptions. A set of JET pulses with neon/deuterium atomic mixture ratio in the shattered pellet varying from 10% to 100% provides the experimental data to be compared with. Simulations using different models for the ablation of solid fragments and the radiation of neon impurities are considered. Synthetic diagnostics are employed for a direct quantitative comparison with key JET diagnostic systems providing in particular radiation, electron temperature and density, and magnetic measurements. 3D radiation structures from MHD simulations are analyzed to estimate the toroidal asymmetry of radiation, which is difficult to measure in JET due to the presence of only two toroidally displaced multi-channel bolometry systems. JOREK simulations show that, before the TQ, the bulk of the radiation is concentrated in a toroidal region enclosing the radiating fragments that is missed by both multi-channel bolometers, suggesting a possible underestimation of the total radiation by such diagnostic systems in the pre-TQ phase. On the other hand, JOREK predicts that during the TQ the radiation becomes more toroidally symmetric, with positive implications for the heat load to plasma facing components.

JOREK↗

NASA NTRS1989

Measurement Of Composition In Transparent Model Alloy

Variation of FTIR technique developed to enable study of growth of cells of different solid phase in unidirectional solidification of these organic mixtures, which serve as transparent anologs of opaque monotectic metal alloys. Study of organic analogs expected to contribute to understanding of formation of aligned rods and particles in directional solidification of metal alloys. Advantage of technique is redistribution of material caused by solidification determined after fact, to very fine scale.

Kaukler, William F.↗

DOE OSTI2025

Extracted Water Induces Concentration Fluctuations in Model Ternary Liquid–Liquid Extraction System

Organic phase aggregation and phase splitting are two important (and connected) phenomena in liquid–liquid extraction of metal ions. Previously, we demonstrated how structure in binary mixtures of extractant and diluent originates from concentration fluctuations associated with the so-called “third-phase formation” liquid–liquid phase instability. For more complex systems, we sought to understand how extracted aqueous components affect these concentration fluctuations. Here, in this study, we use small-angle X-ray scattering and molecular dynamics simulations to investigate organic phase structural changes upon contact with water in a model ternary system of water/alkane/extractant. Critical exponents were determined from scattering with temperature variation and were consistent with mean field values. Then, by controlling the water content in the organic phase through direct dissolution of fixed quantities at constant temperature, we relate the observed increase in the fluctuation length scale to changes to the spinodal temperature of the third-phase formation phase boundary. We find a roughly linear relationship between water concentration and the spinodal temperature and a similar slope in that relationship for different linear alkane diluents. This suggests that the mechanism by which water extraction impacts the organic phase structure is to enhance concentration fluctuations through the introduction of additional polar extractant-water complexes, which increases the spinodal temperature and thereby decreases the reduced temperature, i.e., the distance to the instability. This explanation for how solutes induce aggregation in liquid–liquid extraction organic phases may extend to more complex systems, explaining the large increases in correlation lengths reported under high acid and metal loading.

Bonnett, Brittany L. [Argonne National Laboratory ↗

DOE OSTI2024

Volatility Basis Set Distributions and Viscosity of Organic Aerosol Mixtures: Insights from Chemical Characterization Using Temperature-Programmed Desorption–Direct Analysis in Real-Time High-Resolution Mass Spectrometry

Quantitative assessment of gas-particle partitioning of individual components within complex atmospheric organic aerosols (OA) mixtures is critical for predicting and comprehending the formation and evolution of OA particles in the atmosphere. This investigation leverages previously documented data obtained through a temperature programmed desorption - direct analysis in real time – high resolution mass spectrometry (TPD-DART-HRMS) platform. This methodology facilitates the bottom-up construction of volatility basis set (VBS) distributions for constituents found in three biogenic secondary organic aerosol (SOA) mixtures produced through the ozonolysis of a-pinene, limonene, and ocimene. The apparent enthalpies (ΔH*, kJ mol -1 ) and saturated vapor mass concentrations (C T *, µg∙m -3 ) of individual SOA components, determined as a function of temperature (T, K), facilitated an assessment of changes in VBS distributions and gas-particle partitioning with respect to T and atmospheric total organic mass loadings (tOM, µg∙m -3 ). Further, the VBS distributions reveal distinct differences in volatilities among monomers, dimers, and trimers, enabling their categorization into separate volatility bins. At the ambient temperature of T = 298 K, only monomers efficiently partition between gas and particle phases across a broad range of atmospherically relevant total organic mass loadings (tOM) values of 1–100 µg∙m -3 . Partitioning of dimers and trimers becomes notable only at T > 360 K and T > 420 K, respectively. The viscosity of SOA mixtures is assessed using a bottom-up calculation approach, incorporating the input of elemental formulas, ΔH*, C T *, and particle-phase mass fractions of the SOA components. Through this approach, we are able to accurately estimate the variations in SOA viscosity that result from the evaporation of its components. These variations are, in turn, influenced by atmospherically relevant changes in tOM and T. Comparison of the calculated SOA viscosity and diffusivity values with literature reported experimental results shows close agreement, thereby validating the employed calculation approach. These findings underscore the significant potential for TPD-DART-HRMS measurements in enabling the untargeted analysis of organic molecules within OA mixtures. This approach facilitates quantitative assessment of their gas-particle partitioning and allows for the estimation of their viscosity and condensed-phase diffusion, thereby contributing valuable insights to atmospheric models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A heat and mass transfer model for evaluation of damaged cesium chloride radiological sources

Radiological sources are vital to many applications, and typically contain byproducts from waste streams which decay over time to form complex mixtures of elements. Daughter products resulting from these decay processes can introduce complicating factors to the integrity and safety of the vessel that contains the radiological material. Sources containing cesium 137 ( 137 Cs) are of particular interest, because the decay of this isotope produces barium metal which reacts readily and exothermically with oxygen. This work employs physics-based numerical tools to examine the thermal response of a radiological source containing a mixture of cesium and barium in the event that vessel walls are damaged and atmospheric gases contact source material. A parametric study was conducted to determine the sensitivity of the response to various factors, including vessel geometry, source material age, the degree of vessel damage, and other parameters. Here, it was found that the peak temperatures that occurred within the source material strongly depend on these parameters, particularly vessel geometry and age, which determine whether a breach would be a relatively minor accident or a catastrophic incident. Finally, the model’s sensitivity to uncertain thermophysical properties is discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Effects of fuel composition and octane sensitivity on polycyclic aromatic hydrocarbon and soot emissions of gasoline–ethanol blend surrogates

The sooting propensity of a fuel is closely coupled with the fuel composition and chemistry. A detailed understanding of their effects is, therefore, needed to develop next-generation fuels which can minimize particulate emissions. With this overarching goal, the present work numerically investigates the effects of fuel composition and octane sensitivity (S) on polycyclic aromatic hydrocarbons (PAH) and soot emissions, for four-component gasoline-ethanol blend surrogates comprising isooctane, n-heptane, toluene, and ethanol. A partially-premixed counterflow flame is chosen as the canonical configuration for this study and simulations are performed using CHEMKIN-Pro-employing a kinetic mechanism developed by Park et al. (2017). In addition, a, detailed soot model based on the sectional method is used to capture the spatial characteristics of soot emissions. The kinetic mechanism and soot model are validated using available experimental data for various targets. A total of 86 TPRF-E mixtures, spanning a wide range of concentration of each component, and a wide range of S are analyzed. The effect of each non-paraffinic fuel component on the resultant PAH and soot emissions is investigated. PAH and soot emissions are found to vary significantly depending upon the blend composition. Additionally, based on the parametric sweeps, a regression analysis is carried out to identify global parameters that govern the formation of PAHs and soot. The analysis shows that both toluene content and S have a prominent effect on the formation of PAHs and soot, with toluene content having a stronger impact. Moreover, larger PAHs have higher dependency on toluene content and S. Furthermore, a detailed analysis is carried out to understand the physical and chemical phenomena associated with the observed trends of PAH and soot emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization

Light-driven and photo-curable polymer based additive manufacturing (AM) has enormous potential due to its excellent resolution and precision. Acrylated radical chain-growth polymerized resins are widely used in photopolymer AM due to their fast kinetics, and often serve as a departure point for developing other resin materials for photopolymer-based AM technologies. For successful control of the photopolymer resins, the molecular basis of the acrylate free-radical polymerization has to be understood in detail. We present an optimized reactive force field (ReaxFF) for molecular dynamics (MD) simulations of acrylate polymer resins that captures radical polymerization thermodynamics and kinetics. The force field is trained against an extensive training set including density functional theory (DFT) calculations of reaction pathways along the radical polymerization from methyl acrylate to methyl butyrate, bond dissociation energies, and structures and partial charges of several molecules and radicals. We also found that it was critical to train the force field against an incorrect, nonphysical reaction pathway observed in simulations that used parameters not optimized for acrylate polymerization. As a result, the parameterization process utilizes a parallelized search algorithm, and the resulting model can describe polymer resin formation, crosslinking density, conversion rate, and residual monomers of the complex acrylate mixtures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The role of ionic blockades in controlling the efficiency of energy recovery in forward bias bipolar membranes

Limited understanding exists about the operation of bipolar membranes (BPMs) in forward bias to convert protonic gradients into electrical work, despite their emerging role in many electrochemical devices. In these device contexts, the BPM is typically exposed to complex electrolyte mixtures, but their impact on polarization remains poorly understood. Here, for this work, we develop a mechanistic model explaining the forward bias polarization behaviour of BPMs in mixed electrolytes with different acidities/basicities. This model invokes that weak acids/bases accumulate in the BPM and impose an ionic blockade that inhibits the recombination of stronger acids/bases, resulting in a substantial neutralization overpotential. We demonstrate the utility of our model for fuel cells and redox flow batteries and introduce two materials design strategies for mitigating this inhibition. Lastly, we apply our findings to enhance the energy efficiency of carbonate management in CO 2 electrolysers. This work highlights how non-equilibrium local environments at membrane–membrane interfaces can define the efficiency of protonic-to-electrical energy conversion.

25 ENERGY STORAGE↗

DOE OSTI2024

Microbial Communities in Model Seawater-Compensated Fuel Ballast Tanks: Biodegradation and Biocorrosion Stimulated by Marine Sediments

Some naval vessels add seawater to carbon steel fuel ballast tanks to maintain stability during fuel consumption. Marine sediments often contaminate ballast tank fluids and have been implicated in stimulating fuel biodegradation and enhancing biocorrosion. The impact of the marine sediment was evaluated in model ballast tank reactors containing seawater, fuel (petroleum-F76, Fischer–Tropsch F76, or a 1:1 mixture), and carbon steel coupons. Control reactors did not receive fuel. The marine sediment was added to the reactors after 400 days and incubated for another year. Sediment addition produced higher estimated bacterial numbers and enhanced sulfate reduction. Ferrous sulfides were detected on all coupons, but pitting corrosion was only identified on coupons exposed to FT-F76. Aerobic hydrocarbon-degrading bacteria increased, and the level of dissolved iron decreased, consistent with the stimulation of aerobic hydrocarbon degradation by iron. We propose that sediments provide an inoculum of hydrocarbon-degrading microbes that are stimulated by dissolved iron released during steel corrosion. Hydrocarbon degradation provides intermediates for use by sulfate-reducing bacteria and reduces the level of fuel components inhibitory to anaerobic bacteria. The synergistic effect of dissolved iron produced by corrosion, biodegradable fuels, and iron-stimulated hydrocarbon-degrading microbes is a poorly recognized but potentially significant biocorrosion mechanism.

36 MATERIALS SCIENCE↗

NASA NTRS1979

CLASSY: An adaptive maximum likelihood clustering algorithm

The CLASSY clustering method alternates maximum likelihood iterative techniques for estimating the parameters of a mixture distribution with an adaptive procedure for splitting, combining, and eliminating the resultant components of the mixture. The adaptive procedure is based on maximizing the fit of a mixture of multivariate normal distributions to the observed data using its first through fourth central moments. It generates estimates of the number of multivariate normal components in the mixture as well as the proportion, mean vector, and covariance matrix for each component. The basic mathematical model for CLASSY and the actual operation of the algorithm as currently implemented are described. Results of applying CLASSY to real and simulated LANDSAT data are presented and compared with those generated by the iterative self-organizing clustering system algorithm on the same data sets.

Lennington, R. K.↗

NASA NTRS1981

I/asterisk/ /6s 4P/ collisional quenching - Application to the IF 491-nm laser

Measurements of the rate constants for quenching of the excited I (6s 4P) states by Ar, Xe, CF39I, UF6, and NF3 are described. Each rate constant is determined by recording the exponential time decay of the excited IF or excited I2 (342 nm) fluorescence in the afterglow of the e-beam-excited plasmas containing Ar, CF3I, NF3, and the desired quenching gas. In addition, further experimental evidence in support of neutral channel formation of excited IF in e-beam-pumped Ar/CF3I/NF3 mixtures is presented. Details of the experimental apparatus and gas handling procedures are given, and the kinetics model developed to interpret the experimental data is described.

Hutchison, S. B.↗

NASA NTRS1981

An experimental study of massive blowing from a nosetip during Jovian entry

The fluid dynamic structure and stability of the boundary layer and shock layer ahead of a highly blowing heat shield in an environment simulating entry into the Jovian atmosphere were investigated. The experimental studies were conducted in the Calspan 96 in shock tunnel with a freestream of a H2/He mixture at Mach numbers above 10. Measurements of heat transfer and pressure were made on the porous model surface, and high-speed schlieren photography was used to examine the structure and stability of the shock layer. Results are presented which show how the heat transfer and shock layer stability vary for gases of different molecular weights for a range of Reynolds numbers and mass-addition rates.

Holden, M. S.↗

NASA NTRS1985

Shock tube study of the fuel structure effects on the chemical kinetic mechanisms responsible for soot formation, part 2

Soot formation in oxidation of allene, 1,3-butadiene, vinylacetylene and chlorobenzene and in pyrolysis of ethylene, vinylacetylene, 1-butene, chlorobenzene, acetylen-hydrogen, benzene-acetylene, benzene-butadiene and chlorobenzene-acetylene argon-diluted mixtures was studied behind reflected shock waves. The results are rationalized within the framework of the conceptual models. It is shown that vinylacetylene is much less sooty than allene, which indicates that conjugation by itself is not a sufficient factor for determining the sooting tendency of a molecule. Structural reactivity in the context of the chemical kinetics is the dominant factor in soot formation. Detailed chemical kinetic modeling of soot formation in pyrolysis of acetylene is reported. The main mass growth was found to proceed through a single dominant route composed of conventional radical reactions. The practically irreversible formation reactions of the fused polycyclic aromatics and the overshoot by hydrogen atom over its equilibrium concentration are the g-driving kinetic forces for soot formation.

Frenklach, M.↗

NASA NTRS1991

Carbon monoxide and oxygen combustion experiments: A demonstration of Mars in situ propellants

The feasibility of using carbon monoxide and oxygen as rocket propellants was examined both experimentally and theoretically. The steady-state combustion of carbon monoxide and oxygen was demonstrated for the first time in a subscale rocket engine. Measurements of experimental characteristic velocity, vacuum specific impulse, and thrust coefficient efficiency were obtained over a mixture ratio range of 0.30 to 2.0 and a chamber pressures of 1070 and 530 kPa. The theoretical performance of the propellant combination was studied parametrically over the same mixture ratio range. In addition to one dimensional ideal performance predictions, various performance reduction mechanisms were also modeled, including finite-rate kinetic reactions, two-dimensional divergence effects and viscous boundary layer effects.

Linne, Diane L.↗

NASA NTRS1991

Carbon monoxide and oxygen combustion experiments - A demonstration of Mars in situ propellants

Linne, Diane L.↗

NASA NTRS1990

JPL research to develop a He-3/He-4 dilution refrigerator for space applications

A research program to develop a He-3/He-4 solution refrigerator for space applications is underway. The results of the effort to use an electric field as a substitute for gravity to control the He-3/He-4 mixture interface that separates phases in terrestrial units are described. Further, experimental results obtained from an engineering model of a single-cycle dilution refrigerator with a mixing chamber capable of operating in a zero-gravity environment are described. Future research and development plans are outlined, in particular the need to test the operation of a single-cycle as well as a continuously operating dilution refrigerator in space.

Petrac, D.↗

NASA NTRS1996

Bubble and Slug Flow at Microgravity Conditions: State of Knowledge and Open Questions

Based on the experiments carried out over the past decade at microgravity conditions, an overview of our current knowledge of bubbly and slug flows is presented. The transition from bubble to slug flow, the void fraction and the pressure drop are discussed from the data collected in the literature. The transition from bubble to slug flow may be predicted by introducing a critical void fraction that depends on the fluid properties and the pipe diameter; however, the role of coalescence which controls this transition is not clearly understood. The void fraction may be accurately calculated using a drift-flux model. It is shown from local measurements that the drift of the gas with respect to the mixture is due to non-uniform radial distribution of void fraction. The pressure drop happens to be controlled by the liquid flow for bubbly flow whereas for slug flow the experimental results show that pressure drops is larger than expected. From this study, the guidelines for future research in microgravity are given.

Colin, C.↗