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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Experimental study of flash boiling spray with isooctane, hexane, ethanol and their binary mixtures

The main goal of this study is to understand the effect of fuel properties on flash boiling sprays using multi-hole injectors. Macroscopic characteristics were investigated using Diffused Backlight Imaging (DBI) and quantified with liquid penetration length and spray angles. Phase Doppler Anemometry (PDA) was applied to measure the droplet size and velocity. Behaviors of spray with three single-component fuels (isooctane, hexane, ethanol) under different ambient pressures (100 kPa, 80 kPa, 50 kPa, 22 kPa) as well as their binary mixtures under different blend ratios (10%, 30%, 85%) were reported and analyzed. The results showed that adding ethanol or hexane to isooctane could both promote flash boiling by increasing the overall vapor pressure thus superheated degree. Under mixing ratios of 10% and 30%, sprays with ethanol blends showed more severe flash boiling comparing with sprays with hexane blends. Shorter liquid penetration and better liquid dispersion have been observed. Comparing with isooctane spray, the droplet size continuously decreased with increasing hexane content due to enhanced breakup and faster vaporization. Sprays with ethanol mixtures showed a different trend. Noticeable droplet size reduction has been observed for spray with 10% ethanol content. However, droplet size did not further decrease with higher blend ratios regardless of higher flash boiling intensity. Such observations indicate severe vaporization inhibition caused by the high latent heat of vaporization of ethanol. For sprays with all test fuels, collapsing occurred when the pressure ratio of ambient pressure to saturation pressure (Rp) dropped below 0.3.

03 NATURAL GAS↗
DOE OSTI2020

Experimental and Kinetic Modeling Study of Laminar Burning Velocities of Cyclopentanone and Its Binary Mixtures with Ethanol and n-Propanol

Cyclopentanone is a promising biofuel that can enable more efficient engine operation and increase the fuel economy of the light duty fleet over current and planned technology developments. While the ignition of cyclopentanone has been investigated in detail, more studies on the laminar burning velocities of cyclopentanone are called for. In this work, the laminar burning velocities of cyclopentanone (C 5 H 8 O) have been measured using the heat flux and spherical flame methods at 1 atm, equivalence ratios from 0.7 to 1.6, and initial temperatures of 328, 353, and 428 K. To further investigate the relationship between the molecular structure and laminar burning velocity, identical experiments were also performed for binary mixtures of cyclopentanone with ethanol and n-propanol at 1:1 (mol). The consistency between the experimental data sets obtained in this work and literature data sets has been evaluated. Here, a recently published mechanism of cyclopentanone was used for simulation after adopting the submechanism of n-propanol. Good agreement has been seen between experimental and simulated results for all flames. To qualitatively explain the characteristics of the laminar burning velocity of cyclopentanone and the differences with those of ethanol and n-propanol, sensitivity analysis and reaction pathway analysis have been performed to compare the chemistry of the fuels under flame conditions, which revealed how the molecular structure of cyclopentanone could affect its laminar burning velocity. Compared to ethanol and n-propanol, cyclopentanone does not have primary carbon atoms in its molecule, leading to lower production of methyl radicals. Meanwhile, the carbonyl group in the cyclopentanone molecule is mostly released as CO in the decomposition of multiple intermediates accompanied by the production of unsaturated C 2 and C 4 species, especially C 2 H 4 and C 2 H 3 . Both features contribute to the high laminar burning velocity of cyclopentanone.

09 BIOMASS FUELS↗
DOE OSTI2022

Quantitative analysis of Cu XANES spectra using linear combination fitting of binary mixtures simulated by FEFF9

We report x-ray absorption near edge structure (XANES) is a powerful tool to probe the fingerprint of local structures, and when coupled with X-ray microscopy, the small spot size enables one to probe very specific regions of interest in a device or material, e.g. interfaces/bulk, different grains, good/bad electrical areas. In this work, we investigate the use of linear combination fitting (LCF) of XANES spectra for the particular case of Cu doping in CdTe. We show that the experimental data seem to be accurately represented by standards of Cu 2 Te and its substoichiometric counterpart, Cu 1.43 Te. We use Cu in CdTe as a case study to evaluate the accuracy of linear combination fitting using simulated standards, given that experimental standards for certain phases (e.g. Cu 1.43 Te) or defect structures (e.g. vacancies) cannot be readily obtained. We discuss how spectral features of the FEFF9-simulated standards, fitting ranges, and noise levels all dictate the accuracy of this type of analysis. We show that the greater the spectral difference between the two standards, the better the LCF is able to differentiate between the two structures and to tolerate experimental noise. Finally, we estimate the error of the fitted weights for different spectral features and noise levels and propose a framework to study local structures semi-quantitatively by using binary mixtures of FEFF9-simulated standards.

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

Use of a Lewis acid, a Brønsted acid, and their binary mixtures for the hydrothermal liquefaction of lignocellulose

The main objective of the present study is to investigate the effect of a Lewis acid, Brønsted acid, and their combined use on the hydrothermal liquefaction of lignocellulosic biomass. Hydrothermal liquefaction of teak wood was conducted at 250, 300 and 350 °C for 15, 30 and 60 min. Hydrothermal liquefaction of teak wood was carried out at 300 °C for 30 min (the best optimum conditions) without and with the use of Mg(ClO 4 ) 2 , HClO 4 , and HClO 4 /Mg(ClO 4 ) 2 at various loadings (2–10 mmol/15 g wood). The highest bio-oil yield was obtained with the non-catalytic run. All tested catalysts have negative effect on bio-oil yields. The bio-oil yields generally decreased with increasing the catalyst loadings. The deoxygenation degree in bio-oils changed depending on the type of catalyst and loading. A high degree of de-oxygenation took place with Mg(ClO 4 ) 2 catalysts. An increased catalyst loading led to decreased aromatic contents of bio-oils catalyzed by either Mg(ClO 4 ) 2 or HClO 4 . The use of a catalyst increased total naphtha fractions in bio-oils. The highest heating value of the bio-oil was estimated to be approximately 30 MJ/kg. Gas chromatography–mass spectrometry analysis revealed that the bio-oils from the non-catalytic and catalytic runs contained aldehydes, ketones, phenols, acids, esters and alcohols. Furthermore, the relative yields of the oxygenated compounds were affected by catalyst type.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Model development for flash boiling spray and validations with isooctane, hexane, ethanol and their binary mixtures

The objective of this study is to develop a comprehensive model for spray atomization under the consideration of flash boiling, which includes nucleation, bubble growth, and droplet breakup. Although flash boiling has been previously studied, there is still no well-established analytical and numerical model of their mechanisms, or general guidelines on the implementation of this atomization strategy. In this study, detailed formulations are elaborated for the unified spray atomization model under both non-flash and flash boiling conditions. Next, the model was implemented into CFD software and 3-D simulations were performed for model validations. Two fuel blends are tested: ethanol-isooctane blends and hexane-isooctane blends. Simulation results were compared with the experimental measurements conducted using two methodologies, DBI (Diffuse Backlight Imaging) system for spray images captured by a high-speed camera, and a PDA (Phase Doppler Anemometry) system for droplet size measurement during the spray injection process. It was found that the current flash boiling model can accurately capture the spray characteristics under different environment conditions, such as the spray plume interactions and liquid penetration. The averaged Sauter mean diameter (SMD) calculations match the measurement sufficiently well. The spray structures for both single- and multi-component fuels during the injection process are well represented by current model.

42 ENGINEERING↗
DOE OSTI2021

Experimental study of sprays with isooctane, hexane, ethanol and their binary mixtures under different flash boiling intensities

Here, this work investigated the behaviors of single-component and multi-component sprays under different flash boiling intensities. Isooctane, hexane, ethanol, isooctane-hexane, and isooctane-ethanol mixtures were used as test fuels. The pressure ratio of the ambient pressure over saturation pressure (R p ) was used as the indicator of the superheated degree. Macroscopic characteristics of the sprays under 10 different R p (1.1 to 0.14) were investigated using Diffused Backlight Imaging (DBI). Droplet size, which revealed the spray microscopic characteristics, was also investigated using Phase Doppler Anemometry (PDA). The results showed that ambient pressure reduction led to higher flash boiling intensity, significant spray morphology changes, and smaller droplet size, regardless of the fuel type and blend ratios. Spray collapse was observed for all sprays once R p dropped below 0.3. Spray collapse dramatically increased the liquid penetration length, expanded the near-field spray angle, and reduced the far-field angle for sprays with all the fuels. Fuel properties, such as the latent heat of vaporization, had significant impacts on droplet size distributions, thus altering the liquid penetration length and spray angles. Under similar R p , sprays with high ethanol content generally had larger droplet sizes compared with other fuel sprays due to the high latent heat of vaporization. The larger droplets caused the high ethanol content sprays to be more resistant to the plume trajectory change, resulting in a smaller far-field spray angle variations with changing R p . At R p of 0.28, sprays with the similar latent heat of vaporization have similar droplet sizes, and droplet sizes at different radial locations were also similar to each other.

42 ENGINEERING↗
DOE OSTI2023

The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach

In this study, we investigate the molecular mechanisms of a microwave-driven selective heating process by performing molecular dynamics simulations for three different systems including pure water, pure polyethylene oxide (PEO), and water-PEO mixed systems in the presence of a microwave with two different intensities of electric field such as 0.001 V/Å -1 and 0.01 V/Å -1 at a frequency of 100 GHz. First, from performing molecular dynamics simulations of CO and CO 2 in the presence of the microwave, it is confirmed that the molecular dipole moment is responsible for the rotational motion induced by the oscillating electric field. Second, by analyzing the MD simulations of the pure water system, we discover that the dipole moment of water exhibits a time lag with respect to the microwave. During the heating process, however, the temperature, kinetic, and potential energies increase synchronously with the oscillating electric field of the microwave, showing that the heating of the water system is caused by the molecular reaction of water to the microwave. Comparing the water-PEO mixed system to the pure water and pure PEO systems, the water-PEO mixed system has a higher heating rate than the pure PEO system but a lower heating rate than the pure water system. Therefore, we conclude that heating the water-PEO mixed system is driven by water molecules selectively activated by microwave irradiation. Furthermore, we also calculate the diffusion coefficients of water molecules and PEO chains by describing their mean square displacements, demonstrating that the diffusion coefficients are increased in the presence of microwaves for both water and PEO in pure and mixed systems. Lastly, during the microwave heating process, the structures of the water-PEO mixed system are altered as a function of the intensity of electric field, which is mainly driven by the response of water molecules.

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

Accurate equation of state of H 2 – He binary mixtures up to 5.4 GPa

Brillouin scattering spectroscopy has been used to obtain an accurate (<1%) ρ-P equation of state (EOS) of 1:1 and 9:1 H 2 -He molar mixtures from 0.5 to 5.4 GPa at 296 K. Our calculated equations of state indicate close agreement with the experimental data right to the freezing pressure of hydrogen at 5.4 GPa. The measured velocities agree on average, within 0.5%, of an ideal mixing model. The ρ-P EOSs presented have a standard deviation of under 0.3% from the measured densities and under 1% deviation from ideal mixing. Furthermore, a detailed discussion of the accuracy, precision, and sources of error in the measurement and analyses of our equations of state is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Field-driven cluster formation in two-dimensional colloidal binary mixtures

Here, we study size- and charge-asymmetric oppositely charged colloids driven by an external electric field. The large particles are connected by harmonic springs, forming a hexagonal-lattice network, while the small particles are free of bonds and exhibit fluidlike motion. We show that this model exhibits a cluster formation pattern when the external driving force exceeds a critical value. The clustering is accompanied with stable wave packets in vibrational motions of the large particles.

42 ENGINEERING↗
DOE OSTI2023

Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs

Inspired by structural colors in avian species, various synthetic strategies have been developed to produce noniridescent, saturated colors using nanoparticle assemblies. Nanoparticle mixtures varying in particle chemistry and size have additional emergent properties that affect the color produced. For complex multicomponent systems, understanding the assembled structure and a robust optical modeling tool can empower scientists to identify structure-color relationships and fabricate designer materials with tailored color. Here, we demonstrate how we can reconstruct the assembled structure from small-angle scattering measurements using the computational reverse-engineering analysis for scattering experiments method and use the reconstructed structure in finite-difference time-domain calculations to predict color. We successfully, quantitatively predict experimentally observed color in mixtures containing strongly absorbing nanoparticles and demonstrate the influence of a single layer of segregated nanoparticles on color produced. The versatile computational approach that we present is useful for engineering synthetic materials with desired colors without laborious trial-and-error experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Influence of intermolecular interactions on the infrared complex indices of refraction for binary liquid mixtures

This paper investigates the accuracy of deriving the composite optical constants of binary mixtures from only the complex indices of refraction of the neat materials. These optical constants enable the reflectance spectra of the binary mixtures to be modeled for multiple scenarios (e.g., different substrates, thicknesses, volume ratios), which is important for contact and standoff chemical detection. Using volume fractions, each mixture's complex index of refraction was approximated via three different mixing rules. To explore the impact of intermolecular interactions, these predictions are tested by experimental measurements for two representative sets of binary mixtures: (1) tributyl phosphate combined with n-dodecane, a non-polar medium, to represent mixtures which primarily interact via dispersion forces and (2) tributyl phosphate and 1-butanol to represent mixtures with polar functional groups that can also interact via dipole–dipole interactions, including hydrogen bonding. The residuals and the root-mean-square error between the experimental and calculated index values are computed and demonstrate that for miscible liquids in which the average geometry of the cross-interactions can be considered isotropic (e.g., dispersion), the refractive indices of the mixtures can be modeled using composite n and k values derived from volume fractions of the neat liquids. Conversely, in spectral regions where the geometry of the cross-interactions is more restricted and anisotropic (e.g., hydrogen bonding), the calculated n and k values vary from the measured values. The impact of these interactions on the reflectance spectra are then compared by modeling a thin film of the binary mixtures on an aluminum substrate using both the measured and the mathematically computed indices of refraction.

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

Electrical conductivity of porous binary powder mixtures

Simultaneous data of the quasi-static compaction and electrical conductivity of porous, binary powder mixtures have been collected as a function of bulk density. The powder mixtures consist of a metal conductor, either titanium or iron, an insulator, and pores filled with ambient air. The data show a dependency of the conductivity in terms of relative bulk density and metal volume fraction on conductor type and conductor particle characteristics of size and shape. Finally, finite element models using particle domains generated by discrete element method are used to simulate the bulk conductivity near its threshold while the general effective media equation is used to model the conductivity across the compression regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Prediction of Self-Diffusion in Binary Fluid Mixtures Using Artificial Neural Networks

Artificial neural networks (ANNs) were developed to accurately predict the self-diffusion constants for individual components in binary fluid mixtures. The ANNs were tested on an experimental database of 4328 self-diffusion constants from 131 mixtures containing 75 unique compounds. The presence of strong hydrogen bonding molecules may lead to clustering or dimerization resulting in non-linear diffusive behavior. To address this, self- and binary association energies were calculated for each molecule and mixture to provide information on intermolecular interaction strength and were used as input features to the ANN. An accurate, generalized ANN model was developed with an overall average absolute deviation of 4.1%. Forward input feature selection reveals the importance of critical properties and self-association energies along with other fluid properties. Additional ANNs were developed with subsets of the full input feature set to further investigate the impact of various properties on model performance. The results from two specific mixtures are discussed in additional detail: one providing an example of strong hydrogen bonding and the other an example of extreme pressure changes, with the ANN models predicting self-diffusion well in both cases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗