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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 325 records · Page 18

NASA Tech Briefs, March 2004

Topics covered include: 1) Advanced Signal Conditioners for Data-Acquisition Systems; 2) Downlink Data Multiplexer; 3) Viewing ISS Data in Real Time via the Internet; 4) Autonomous Environment-Monitoring Networks; 5) Readout of DSN Monitor Data; 6) Parallel-Processing Equalizers for Multi-Gbps Communications; 7) AIN-Based Packaging for SiC High-Temperature Electronics; 8) Software for Optimizing Quality Assurance of Other Software; 9) The TechSat 21 Autonomous Sciencecraft Experiment; 10) Software for Analyzing Laminar-to-Turbulent Flow Transitions; 11) Elastomer Filled With Single-Wall Carbon Nanotubes; 12) Modifying Ship Air-Wake Vortices for Aircraft Operations; 13) Strain-Gauge Measurement of Weight of Fluid in a Tank; 14) Advanced Docking System With Magnetic Initial Capture; 15) Blade-Pitch Control for Quieting Tilt-Rotor Aircraft; 16) Solar Array Panels With Dust-Removal Capability; 17) Aligning Arrays of Lenses and Single-Mode Optical Fibers; 18) Automatic Control of Arc Process for Making Carbon Nanotubes; 19) Curved-Focal-Plane Arrays Using Deformed-Membrane Photodetectors; 20) Role of Meteorology in Flights of a Solar-Powered Airplane; 21) Model of Mixing Layer With Multicomponent Evaporating Drops; 22) Solution-Assisted Optical Contacting; 23) Improved Discrete Approximation of Laplacian of Gaussian; 24) Utilizing Expert Knowledge in Estimating Future STS Costs; 25) Study of Rapid-Regression Liquefying Hybrid Rocket Fuels; and 26) More About the Phase-Synchronized Enhancement Method.

Source record↗

Addressing spreading pressure dependence of real adsorbed solution theory with generalized Langmuir isotherm

This work addresses spreading pressure dependence of Real Adsorbed Solution Theory (RAST) for mixed-gas adsorption equilibria using generalized Langmuir (gL) isotherm. Considering vacant sites as an integral part of competitive multicomponent adsorption on a constant adsorbent surface area, the gL isotherm properly accounts for surface heterogeneity and loading, adsorbate composition, and temperature dependence. We show the spreading pressure dependence of adsorbate activity coefficient expression in the RAST framework can be generated from the gL isotherm. The procedure is illustrated with a spreading pressure dependent adsorption Nonrandom Furthermore, two-Liquid activity coefficient model, and the results are validated for ten binary mixed-gas adsorption equilibria systems including two highly nonideal azeotropic systems.

42 ENGINEERING↗

Thermally driven surface phase separation in intermetallic alloys

Intermetallic compounds are widely recognized for their high-temperature phase stability and resistance to composition and structural changes. However, we reveal athermally activated bulk-to-surface mass exchange mechanism that drives surface phase separation, resulting in the formation of surface precipitates with distinct composition andstructure from the bulk matrix. Using the archetypal β-NiAl system, we show that asymmetries in vacancy formation energies between Ni and Al atoms induce preferential Ni segregation to the surface, forming Ni-rich γ'-Ni 3 Al precipitates. By integrating in-situ electron microscopy, synchrotron X-ray absorption spectroscopy and first-principles computational modeling, we establish a direct mechanistic connection between bulk thermal defect dynamics, surface compositional evolution, and phase segregation behavior. This bulk-surface coupling mechanism can be a driver of surface phase separation in multicomponent alloys under thermal stress. In conclusion, these results refine the thermodynamic boundaries of intermetallic stability and provide insights into managingthe performance and durability of intermetallic alloys for demanding high-temperature applications.

36 MATERIALS SCIENCE↗

On the elastic anisotropy of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O compound

Herein, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of crystallographic orientations of the entropy-stabilized oxide revealed a high degree of elastic isotropy at ambient conditions. First principles calculations predict mild elastic anisotropy for the paramagnetic structure, which decreases when the system is considered to be non-magnetic. When the antiferromagnetic state of CoO, CuO, and NiO is accounted for in the calculations, a slight increase in elastic anisotropy is observed, suggesting a coupling between magnetic ordering and the orientation dependent elastic properties. Furthermore, an examination of the local structure reveals that the isotropy is favored through local ionic distortions of Cu and Zn—due to their tendencies to form tenorite and wurtzite phases. The relationships between the elastic properties of the multicomponent oxide and those of its constituent binary oxides are reviewed. These insights open up new avenues for controlling isotropy for technological applications through tuning composition and structure in the entropy-stabilized oxide or the high-entropy compounds in general.

Entropy↗

Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)

The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.

36 MATERIALS SCIENCE↗

Zavitsas’ hydration model for electrolytes only stable in the presence of another: NaAl(OH) 4 in aqueous NaOH solution

Many aqueous electrolytes are only stable in the presence of another electrolyte, such as electrolytes that are only soluble in strong acid or base. An example is sodium aluminate [NaAl(OH) 4 ], which is only stable in aqueous NaOH. This complicates developing thermodynamic parameters because it is difficult to separate the contributions of individual electrolytes in multicomponent solutions to measured bulk thermodynamic properties. The present study develops a method to determine the liquid phase parameters from solubility data for Zavitsas’ Hydration model, a model that incorporates hydration parameters into the activities of dissolved species. Furthermore, this study uses gibbsite [Al(OH) 3 ] solubility data in aqueous NaOH solution to develop Zavitsas' model parameters for NaAl(OH) 4 simultaneously with the equilibrium constants. A good fit of the solubility data was found, showing that Zavitsas’ model is effective for this system.

Bayer process↗

Report on Data Quality Required for Modeling an MSR

Calculations were performed to assess how uncertainties in molten salt property values impact the results of behavior models of molten salt reactor systems under steady-state conditions. The thermophysical and thermochemical properties of salt mixtures being considered for use in molten salt reactors are not yet well characterized and methods used to measure property values to molten salts are not yet well established. The limited property data for salts of interest that are available in the literature are inconsistent and unreliable. Many methods used to measure property values remain developmental in the sense that not all variables affecting measured values have been identified or controlled during the measurement and not all aspects of the measurements affecting data quality are calibrated. A prior report described the repeatability of measurements made at Argonne and the reproducibility of measurements made with the same salts at several institutions is being evaluated. There is significant uncertainty in measured property values due to instrumental limitations and the effects of contaminants in the salts used to make the measurements that impacts predictions of salt behavior in a reactor. Most salts of interest are multicomponent eutectic or near-eutectic mixtures and both uncertainty in the salt composition and uncertainty in measured values. Furthermore, the salt composition evolves over time due to the uptake of impurities from the atmosphere and corrosion of containment vessels. More significantly, fission products will accumulate during operation that change the salt compositions and property values. MSR developers need to understand how this uncertainty in the basic property data of the fuel will impact modeling predictions for normal reactor operation as well was in transient scenarios that will impact the safety basis. The calculations and analyses in this report address the impact of uncertainty in measured property values under steady-state conditions through a generalized parametric study. The pooled uncertainty from contributions by a number of factors were considered and quantified, including varying composition due to impurities and fission products, imprecision in the measured values, and uncontrolled aspects of the measurement. In this way, we can begin to gain an understanding of the magnitude of the impact uncertainty will have in modeling MSR systems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Supersonic nonlinear potential analysis

The NCOREL computer code was established to compute supersonic flow fields of wings and bodies. The method encompasses an implicit finite difference transonic relaxation method to solve the full potential equation in a spherical coordinate system. Two basic topic to broaden the applicability and usefulness of the present method which is encompassed within the computer code NCOREL for the treatment of supersonic flow problems were studied. The first topic is that of computing efficiency. Accelerated schemes are in use for transonic flow problems. One such scheme is the approximate factorization (AF) method and an AF scheme to the supersonic flow problem is developed. The second topic is the computation of wake flows. The proper modeling of wake flows is important for multicomponent configurations such as wing-body and multiple lifting surfaces where the wake of one lifting surface has a pronounced effect on a downstream body or other lifting surfaces.

Siclari, M. J.↗

Dissecting neurofilament tail sequence-phosphorylation-structure relationships with multicomponent reconstituted protein brushes

Neurofilaments (NFs) are multisubunit, bottlebrush-shaped intermediate filaments abundant in the axonal cytoskeleton. Each NF subunit contains a long intrinsically disordered tail domain, which protrudes from the NF core to form a “brush” surrounding each NF. Precisely how the tails’ variable charge patterns and repetitive phosphorylation sites mediate their conformation within the brush remains an open question in axonal biology. We address this problem by grafting recombinant NF tail protein constructs NF-Light, -Medium, and -Heavy (NFL, NFM, and NFH) to surfaces, yielding protein brushes of defined stoichiometry that can be phosphorylated in vitro. Atomic force microscopy measurements reveal that brush height depends on composition monotonically but not always linearly for binary NFL:NFM or NFL:NFH systems, and that NFM-based brushes are highly extended, while brushes incorporating the much larger NFH are surprisingly compact even after multisite phosphorylation. Complementary self-consistent field theory (SCFT) predicts multilayer brush morphologies for NFM and phosphorylated NFH brushes. Further experiments and SCFT analysis with designed mutants reveal that N-terminal negative charges in the NFH tail repel phosphorylated residues to generate the multilayer morphology, while the C-terminal charge-neutral region contributes to multilayer brush morphology but not total brush height. Charge-shuffled NFM variants show that charge segregation promotes brush collapse near physiological ionic strengths. Collectively, this study supports a role for NFM in establishing a dynamic range for NF brush conformation, lending insight into previous in vitro and in vivo findings. More broadly, this work establishes a platform for dissecting contributions of disordered protein sequence to conformation at interfaces.

Science & Technology - Other Topics↗

In situ visualization of multicomponents coevolution in a battery pouch cell

Lithium-ion battery (LIB) is a broadly adopted technology for energy storage. With increasing demands to improve the rate capability, cyclability, energy density, safety, and cost efficiency, it is crucial to establish an in-depth understanding of the detailed structural evolution and cell-degradation mechanisms during battery operation. Here, we present a laboratory-based high-resolution and high-throughput X-ray micro–computed laminography approach, which is capable of in situ visualizing of an industry-relevant lithium-ion (Li-ion) pouch cell with superior detection fidelity, resolution, and reliability. This technique enables imaging of the pouch cell at a spatial resolution of 0.5 μm in a laboratory system and permits the identification of submicron features within cathode and anode electrodes. We also demonstrate direct visualization of the lithium plating in the imaged pouch cell, which is an important phenomenon relevant to battery fast charging and low-temperature cycling. Our development presents an avenue toward a thorough understanding of the correlation among multiscale structures, chemomechanical degradation, and electrochemical behavior of industry-scale battery pouch cells.

25 ENERGY STORAGE↗

Extension of the quasistatic far-wing line shape theory to multicomponent anisotropic potentials

The formalism developed previously for the calculation of the far-wing line shape function and the corresponding absorption coefficient using a single-component anisotropic interaction term and the binary collision and quasistatic approximations is generalized to multicomponent anisotropic potential functions. Explicit expressions are presented for several common cases, including the long-range dipole-dipole plus dipole-quadrupole interaction and a linear molecule interacting with a perturber atom. After determining the multicomponent functional representation for the interaction between the CO2 and Ar from previously published data, we calculate the theoretical line shape function and the corresponding absorption due to the nu(sub 3) band of CO2 in the frequency range 2400-2580 cm(exp -1) and compare our results with previous calculations carried out using a single-component anisotropic interaction, and with the results obtained assuming Lorentzian line shapes. The principal uncertainties in the present results, possible refinements of the theoretical formalism, and the applicability to other systems are discussed briefly.

Ma, Q.↗

Heterogeneous Photocatalytic Oxidation of Atmospheric Trace Contaminants

Heterogeneous photocatalysis involves the use of a light-activated catalyst at room temperature in order to carry out a desired reaction. In the presence of molecular oxygen, illumination of the n-type semiconductor oxide titanium dioxide (TiO2) provides for production of highly active forms of oxygen, such as hydroxyl radicals, which are able to carry out the complete oxidative destruction of simple hydrocarbons such as methane, ethane, ethylene, propylene, and carbon monoxide. This broad oxidation potential, coupled with the ability with sufficient residence time to achieve complete oxidation of simple hydrocarbon contaminants to carbon dioxide and water, indicated that heterogeneous photocatalysis should be examined for its potential for purification of spacecraft air. If a successful catalyst and photoreactor could be demonstrated at the laboratory level, such results would allow consideration of photocatalysts as a partial or complete replacement of adsorption systems, thereby allowing for reduction in lift-off weight of a portion of the life support system for the spacecraft, or other related application such as a space station or a conventional commercial aircraft. The present research was undertaken to explore this potential through achievement of the following plan of work: (a) ascertain the intrinsic kinetics of conversion of pollutants of interest in spacecraft, (b) ascertain the expected lifetime of catalysts through examination of most likely routes of catalyst deactivation and regeneration (c) model and explore experimentally the low pressure drop catalytic monolith, a commercial configuration for automotive exhaust control (d) examine the kinetics of multicomponent conversions. In the recent course of this work, we have also discovered how to increase catalyst activity via halide promotion which has allowed us to achieve approximately 100% conversion of an aromatic contaminant (toluene) in a very short residence time of 5-6 milliseconds.

Ollis, David F.↗

Heterogeneous Photocatalytic Oxidation of Atmospheric Trace Contaminants

Heterogeneous photocatalysis involves the use of a light-activated catalyst at room temperature in order to carry out a desired reaction. In the presence of molecular oxygen, illumination of the n-type semiconductor oxide titanium dioxide (TiO2) provides for production of highly active forms of oxygen, such as hydroxyl radicals, which are able to carry out the complete oxidative destruction of simple hydrocarbons such as methane, ethane, ethylene, propylene, and carbon monoxide. This broad oxidation potential, coupled with the ability with sufficient residence time to achieve complete oxidation of simple hydrocarbon contaminants to carbon dioxide and water, indicated that heterogeneous photocatalysis should be examined for its potential for purification of spacecraft air. If a successful catalyst and photoreactor could be demonstrated at the laboratory level, such results would allow consideration of photocatalysts as a partial or complete replacement of adsorption systems, thereby allowing for reduction in lift-off weight of a portion of the life support system for the spacecraft, or other related application such as a space station or a conventional commercial aircraft. The present research was undertaken to explore this potential through achievement of the following plan of work: (a) ascertain the intrinsic kinetics of conversion of pollutants of interest in spacecraft, (b) ascertain the expected lifetime of catalysts through examination of most likely routes of catalyst deactivation and regeneration, (c) model and explore experimentally the low pressure drop catalytic monolith, a commercial configuration for automotive exhaust control, and (d) examine the kinetics of multicomponent conversions. In the recent course of this work, we have also discovered how to increase catalyst activity via halide promotion which has allowed us to achieve approximately 100% conversion of an aromatic contaminant (toluene) in a very short residence time of 5-6 milliseconds.

Ollis, David F.↗

Advancing GRCop-based Bimetallic Additive Manufacturing to Optimize Component Design and Applications for Liquid Rocket Engines

Additive manufacturing (AM) is advancing many applications of component design for liquid rocket engines. The ability to rapidly design and manufacture components has provided significant opportunities for development and flight programs across the propulsion industry. AM has demonstrated significant advantages that include cost and schedule savings in addition to performance improvements through new design opportunities. While these performance advantages can be in the characteristics of complex design features, they can also be in the form of new materials. AM has been demonstrated in these various component applications using a variety of metal alloys, many of which are traditional alloys for extreme environments. Additional developments were completed using AM to provide new alloys and maturing these material uses for high performance applications. Almost all of the prior developments across component applications have focused on single-alloys in these AM processes. NASA and industry partners have focused in recent years to advance processing to create bimetallic and multicomponent AM processes and materials. The role of multi-alloy AM offers advantages since it can further optimize weight, optimize reliability and performance by increasing the strength to weight ratio of a component, and can optimize materials for various engineering requirements. This is particularly important in liquid rocket engine combustion devices that must reject heat in high heat flux environments yet maintain adequate structural margins under high operational pressure. NASA has been exploring several AM processes, materials, and applications for combustion devices, specifically combustion chambers, injectors, nozzles, and ignition systems. These components require fine geometric features for internal flow or cooling functionality. They experience high thermal gradients across thin-walls and must survive high pressures and temperatures from propellants and the combustion process. A copper-based alloy is normally used to provide high thermal conductivity, but at the detriment of increased weight if used as a single alloy in an AM chamber. Various AM processes were demonstrated on these components using a copper-based alloy/superalloy bimetallic solution. The AM processes being explored individually and in combination for bimetallic applications include Laser Powder Bed Fusion (L-PBF), Laser Powder Directed Energy Deposition (LP-DED), and cold spray. The combination of bimetallic material combinations explored in this research include copper-based material primarily and superalloys, Inconel 625 or NASA HR-1. The various aspects of the additive manufacturing processes and challenges, materials characterization, and the testing of bimetallic components in a relevant environment will be discussed.

Additive Manufacturing↗

Advancing GRCop-based Bimetallic Additive Manufacturing to Optimize Component Design and Applications for Liquid Rocket Engines

Additive manufacturing (AM) is advancing many applications of component design for liquid rocket engines. The ability to rapidly design and manufacture components has provided significant opportunities for development and flight programs across the propulsion industry. AM has demonstrated significant advantages that include cost and schedule savings in addition to performance improvements through new design opportunities. While these performance advantages can be in the characteristics of complex design features, they can also be in the form of new materials. AM has been demonstrated in these various component applications using a variety of metal alloys, many of which are traditional alloys for extreme environments. Additional developments were completed using AM to provide new alloys and maturing these material uses for high performance applications. Almost all of the prior developments across component applications have focused on single-alloys in these AM processes. NASA and industry partners have focused in recent years to advance processing to create bimetallic and multicomponent AM processes and materials. The role of multi-alloy AM offers advantages since it can further optimize weight, optimize reliability and performance by increasing the strength to weight ratio of a component, and can optimize materials for various engineering requirements. This is particularly important in liquid rocket engine combustion devices that must reject heat in high heat flux environments yet maintain adequate structural margins under high operational pressure. NASA has been exploring several AM processes, materials, and applications for combustion devices, specifically combustion chambers, injectors, nozzles, and ignition systems. These components require fine geometric features for internal flow or cooling functionality. They experience high thermal gradients across thin-walls and must survive high pressures and temperatures from propellants and the combustion process. A copper-based alloy is normally used to provide high thermal conductivity, but at the detriment of increased weight if used as a single alloy in an AM chamber. Various AM processes were demonstrated on these components using a copper-based alloy/superalloy bimetallic solution. The AM processes being explored individually and in combination for bimetallic applications include Laser Powder Bed Fusion (L-PBF), Laser Powder Directed Energy Deposition (LP-DED), and cold spray. The combination of bimetallic material combinations explored in this research include copper-based material primarily and superalloys, Inconel 625 or NASA HR-1. The various aspects of the additive manufacturing processes and challenges, materials characterization, and the testing of bimetallic components in a relevant environment will be discussed.

Additive Manufacturing↗

Efficient Mesofluidic Separation of Large Particles in nuclear slurries - 20408

Efficient and effective particle separation is essential to cleanup of many nuclear wastes. For example, particle separation may be used to accelerate settle-decant bottlenecks that limit the throughput necessary to achieve the U.S. Department of Energy waste cleanup mission in a timely manner. Particle separation may be used to protect downstream processing equipment from pulses of solids that may be encountered near (within a few feet of) liquid-solid interfaces during waste transfer operations, thereby preventing work stoppages. Effective particle separation may permit efficient sludge washing. These are only a few of the ways in which particle separation is important. Yet, efficient and effective particle separation in nuclear processing environments remains challenging. For example, settle-decant operations permit larger and heavier particles to settle, leaving smaller, lighter particles suspended. However, settle-decant operations are slow, convection currents may resuspend solids, hindered settling of multicomponent slurries remains incompletely understood, and predictive models for settling in graduated cylinders fail to match limited observations of settling in large waste tanks. Additionally, pumping operations can cause turbulent resuspension of particles when the pump intake is close to the settled solids layer. Filtration techniques that use membranes or partially permeable barriers retain larger particles, permitting smaller particles to permeate. However, filters, including dead-end filtration, are prone to clogging and caking, operate at elevated pressures due to minimal void volume, and increase in pressure during operations, which require more control systems. Therefore, the need for high throughput particle separation techniques that operate with modest pressure drops persists. A novel mesofluidic separator presents the opportunity to effectively and efficiently accelerate the waste cleanup mission. The separator separates large particles from process streams across a broad range of particle sizes and has no moving parts or media to replace, regenerate, or clean. This separator design has an unusually large void volume, permitting operation at much higher flow rates (and lower pressures) than traditional filtration (e.g., dead-end filtration). Industrial-scale flow rates have been demonstrated. In performance testing, mesofluidic separators operate at might flow rates (>90 gpm (0.0006 m{sup 3}/s) in piping 3 inches (0.08 m) in diameter; Re>10{sup 5}), with modest pressure drop (∼25 psi (170 KPa) in testing). In complex, aggregating waste simulants, the separator loses <25% of flow projected over months without back pulsing or chemical cleaning. Mesofluidic separation presents infrastructure advantages, reduces risk, and provides mission impact. Infrastructure advantages include implementation within existing transfer systems, plug and play without facility modifications to safety systems, and operation at low pressures. The separator is flexible in location, may be positioned within or outside of waste tanks, and may replace or augment dead-end and cross-flow filters. Mesofluidic separation reduces risk by minimizing waste (no media to replace or regenerate and no cleaning chemicals to handle and dispose) and by minimizing filter change-out consistent with as low as reasonably achievable (ALARA) exposure to workers. The potential mission impact of these separators is substantial. The separator has potential to support, simplify, and accelerate in-farm transfers and waste feed delivery. Furthermore, the separator can free up settling and holding tanks in the Direct Feed Low-Activity Waste (DFLAW) mission by reducing or eliminating post-transfer settling and wait times with the potential to free up 1 Mgal (4000 m{sup 3}) of double-shell tank space. This paper quantitatively compares mesofluidic separation to dead-end filtration, discusses scale-up results, and considers the separator's potential to efficiently and effectively reduce the long-term environmental ability of particulate-rich nuclear wastes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Evaluation of erosion potential of bio-based multicomponent blendstocks using experimentally-validated computational fluid dynamics

The optimization of the fuel-engine interface and associated performance is a significant goal for CoOptima and the industry. The strategic driver for fuel-engine optimization is clear: diesel optimization can significantly reduce emissions including NOx, particulate matter, and CO2 emissions. Previous evaluations of ethanol and diesel blends raised significant concerns with fuel injector erosion using ethanol blends. While Sylvatex’s technology can use ethanol, it also utilizes a surfactant and water to compatibilize and modify ethanol blends, thereby controlling its impact in diesel engines. The results from the project will (1) provide important insights into complex fuels and erosion, which will be used to design additional, improved formulations; and (2) expand capabilities of Argonne’s cavitation-induced erosion risk assessment (CIERA) tool to model multi-component systems, furthering Co-Optima objectives.

09 BIOMASS FUELS↗

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗