Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Yield sooting index”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

24 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A numerical study on the sooting tendencies of bio-derived fuels for spark-ignition engines

While more efficient vehicles have been developed over the decades, their performance is limited by the properties of existing fuels. In response, the Co-Optimization of Fuels and Engines Initiative (Co-Optima) under the U.S. Department of Energy (DOE) has developed a rigorous screening approach to identify the most promising biomass-derived blendstocks that are suitable for advanced spark-ignition (SI) engines. A detailed kinetic model has also been developed to predict the combustion properties of the selected blendstocks. This kinetic model has been designed mainly targeting ignition and flame propagation properties, and it has not previously been validated for soot formation. In this work, we numerically predicted the sooting tendency of 20 Co-Optima SI blendstocks using the Co-Optima kinetic model. The sooting tendencies are determined quantitatively using the Yield Sooting Index (YSI) methodology. As shown in Fig. 1, the predicted YSIs show good agreement with measurements, except for 2,5-dimethylfuran. We also quantify the sensitivity of the YSI predictions to aromatic growth reactions and fuel decomposition reactions of the test fuels. It is found that PAH growth reactions have little impact on YSIs for all 20 fuels under investigation. On the other hand, fuel decomposition reactions have a significant influence on the YSI of 2,5-dimethylfuran. Perturbing their reaction rates by a factor of two is shown to lead to 11 % YSI prediction uncertainty.

09 BIOMASS FUELS↗
DOE OSTI2020

Experimental and theoretical study of the soot-forming tendencies of furans as potential biofuels

Sustainably-produced biofuels, including furans derived from lignocellulosic biomass, are being studied as potential next-generation fuels. Biofuels have unique structures that are absent in conventional fuels and they potentially emit fewer particulates than conventional fuels because of the presence of oxygen atoms. In this work, we focus on quantification and measurement of sooting tendency. A set of furans was selected and their sooting tendencies were characterized by Yield Sooting Index (YSI), which was obtained by measuring the line-of-sight spectral radiance (LSSR) of a coflow laminar diffusion flame doped with 1000 ppm of each test fuel. The measured YSIs are lower than traditional gasoline fuels and benzenoid aromatics (e.g., YSIbenzene = 100). We also performed numerical simulations with a detailed chemical kinetic mechanism to analyze the flame chemistry of 2-methylfuran (2MF). 4→5 H-atom migration in the furan ring causes 31.0% of the total decomposition and is the dominant fuel consumption pathway leading to soot. DFT calculations via the G4 composite method were carried out to obtain activation energies (Ea) and bond dissociation energies (BDE). The results showed that the 4→5 H-atom migration in the furan ring has the second lowest Ea and subsequently forms a 1,2-diene-substituted ketone derivative as a stable species. The ring-opening products of the 4→5 H-atom migration are propyne + a linear ketene for 2-n-alkylfurans, and 1-butyne + a methyl-substituted ketene for 2-t-butylfuran. These results can explain the trends of the measured YSIs of 2-alkylfurans.

09 BIOMASS FUELS↗
DOE OSTI2022

Chemical Kinetics Underlying the Sooting Tendency and Auto-Ignition Characteristics of Linear, Branched, and Cyclic Ether Compounds

Biofuels present opportunities for improving the performance and reducing emissions from internal combustion engines by incorporating oxygenated functional groups to the fuels. Among various oxygenates, ethers have been recognized as promising candidates for an alternative to conventional diesel fuel owing to their higher reactivity and lower sooting tendency. The detailed guidelines for designing ethers, however, have not been fully discussed, even though their combustion characteristics are sensitive to the molecular structure. This study was devoted to exploring the structure-property relationships, particularly focusing on the cetane number and yield sooting index, using five linear, branched, and cyclic ethers: di-amyl-ether, 4-butoxy-heptane, 3,3-dimethyl-oxetane, 2-ethyl-4-methyl-1,3-dioxolane, and 2-isopropyl-4-methyl-1,3-dioxolane. First, we examined the chemical kinetics underlying the sooting tendency of the test fuels. The combustion product distribution was measured from flow reactor experiments at 750-1100 K, F=3, at atmospheric pressure. As a result, it was revealed that the sooting tendency is closely related to the size of hydrocarbon intermediates in the high-temperature regime (>1000 K); that is, larger hydrocarbons lead to more soot precursor formation. The underlying chemistry determining the size of the hydrocarbons from the tested fuels was analyzed using reaction pathway analysis and quantum mechanics calculations, which showed that the branched and cyclic ether structures form abundant C3-C4 compounds. Moreover, the auto-ignition characteristics of the test fuels were studied using the flow reactor at low-temperature (400-700 K) and F=1. We found a clear difference in the combustion-product distribution from high and low reactivity fuels, which was then correlated to the systematic analysis of the key reaction energy barriers with the varying molecular structure.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2020

A computationally-efficient method for flamelet calculations

A new open-source code for the simulation of the diffusion flamelet equations is proposed. Emphasis is placed on using an approximate Jacobian to reduce the computational cost of the matrix operations. Performance of the proposed solvers is tested by performing flamelet calculations with kinetic mechanisms of varying sizes. For the unity Lewis number equations, the present iterative Newton solver using an approximate Jacobian greatly outperforms direct Newton solvers using exact Jacobians. The computation cost scales linearly with the number of species, leading to a reduction in solution times by two orders of magnitude for mechanisms containing thousands of species. The applicability of the Jacobian approximations to the solution of the non-unity Lewis number flamelet equations is assessed. The approximations are generally inadequate to solve the full non-unity Lewis number equations but can be used in some applications depending on the balance of terms in the flamelet equations. As an example, the flamelet solver is applied to the study of sooting tendencies in laminar co-flow diffusion flames where modified non-unity Lewis number flamelet equations, previously shown to accurately reproduce experimentally-measured Yield Sooting Indices (YSI), are solved. Here, the accelerated flamelet solver is well suited for sensitivity analysis and uncertainty quantification with large detailed kinetic mechanisms, tasks for which the computational cost was previously prohibitive.

42 ENGINEERING↗
DOE OSTI2025

Explosive Soot Challenge (Final Report)

This project assembled a broad ensemble of modeling and experimentation tools to study the morphological and optical properties of detonation soots in explosive fireballs. A gram-scale hemispherical high explosive was studied in a low-pressure controlled environment using in-situ experimentation with diffusely illuminated visible absorption spectroscopy, particle sizing through light scattering techniques, and post-test collections with subsequent morphological analysis. Hydrocode modeling was performed to replicate the detonation flow observations, and subsequent aerosol kinetics models provided particle size distributions and extinction coefficients from the hydrocode results. Experimentally observed soot morphologies agreed with expectation from the literature - a bimodal distribution was found, brought upon by the particles growing to a size where their inertia and fluid wakes are non-negligible. The aerosol kinetics model did not replicate the observed bimodal size distribution for lack of a coagulation kernel to represent the behavior. To recover particulate optical properties, a spectrally resolved absorption spectroscopy method termed Spectral diffuse back-illuminated extinction imaging (SBI-EI) was developed and implemented on two explosive types. Inverting the absorption spectra using a Kramers-Kronig consistent method yielded the complex index of refraction for the soots produced by the explosives. This method resulted in an unrealistic index of refraction for one of the two explosives, and this is suspected to be due to the model neglecting scattering brought upon by the large particle sizes observed. In addition to the core work, three additional studies were performed in parallel. These investigated the impact of scattering on diffuse absorption spectroscopy, studied how soots oxidate and sublimate in a well-controlled shock tube, and laid the theoretical groundwork for a new collision kernel to replicate the bimodal size distribution from the observations. Summaries of these efforts are included at the end of this report.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Reducing module soiling with scalable and robust photocatalytic coatings

The air-glass interface at the front of a photovoltaic (PV) module reflects approximately 4% of incident light, decreasing the potential power output of the module by the same amount. Today’s modules reduce this loss by adding a low-refractive-index (1.25-1.30) SiO2 coating to the sunward side of the module glass; this antireflection coating recovers approximately 3% of the 4% light that would otherwise be lost. While such antireflection coatings work very well on clean, new modules, they do not inhibit soiling—the accumulation of soilants such as dust, pollen, soot, or other foreign material—on the module glass, and soilants reflect and scatter incident light. An improved coating would serve provide not only an antireflection effect, but also an anti-soiling effect. The goal of this project was to develop such a coating and provide a path for it to be manufactured in the U.S. The project successfully designed and fabricated coatings that provided >3% transmittance gain compared to bare glass (matching the performance of commercial antireflection coatings) and displayed anti-soiling behavior in standard laboratory soiling effects. This was achieved by using a Swift Coat proprietary coating deposition technique, aerosol impact-driven assembly (AIDA), to control the porosity and thus refractive index of coatings of photocatalytic materials—such as TiO2—that would otherwise increase (instead of decrease) reflection. These combined antireflection/anti-soiling coatings passed PV industry standard module reliability tests as well as coating-specific abrasion tests, showing that they have the durability needed for decades in the field. Swift Coat scaled the AIDA hardware and deposition process to make mini-modules that were monitored for nearly two years during field tests administered by a third party, as well as demonstrated scaling to the widths of full-sized modules. The fielded mini-modules outperformed reference modules (with commercial antireflection coatings) in two locations, providing a 1% absolute average performance boost and larger increases during periods of heavier soiling. Swift Coat’s cost analysis indicated a coating manufacturing cost below the sales price of today’s antireflection coatings. More than five module manufacturers sampled and assessed the coatings, and three provided letters of support. The coating developed in this project increases the energy output of PV modules, thereby decreasing the cost per kilowatt-hour of solar energy generated. Cheaper solar electricity benefits the public by accelerating the transition to a stable, affordable, carbon-free energy economy. In addition, for select applications in which PV modules are highly visible—such as on residential rooftops—the coating provides an aesthetic benefit because it stays cleaner than today’s modules. Finally, Swift Coat and its prospective customers are U.S. companies, and successful commercialization of this technology will provide U.S. jobs and a secure solar supply chain.

14 SOLAR ENERGY↗