Search NASA⌕ Search

SEARCH · Search NASA

Results for “Two Phase Flow”

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.

At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. In this work, a hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion beams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly leave the wake, approximately following the unperturbed electron phase-space trajectories, but some holes originating near the center of the wake remain and grow large enough to trigger disruption of the ion beams. Lastly, non-linear kinetic-electron effects are therefore essential to a comprehensive understanding of the 1D electrostatic stability of such wakes, and possible observational signatures in ARTEMIS data from the lunar wake are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Numerical simulation of vortex-induced vibration response of a single IEA 10-MW wind turbine blade

Three-dimensional simulation of vortex-induced vibration (VIV) of a single International Energy Agency (IEA) 10-MW reference wind turbine blade with a length of 97.325 m is performed using the ExaWind stack, an open-source suite of codes. This study aims to illustrate the spanwise VIV response characteristics and cross-validate the results with an existing commercial framework. Five near-body meshes and three time steps are selected for the convergence study. To improve computational efficiency, several VIV triggering methods are also compared to shorten the VIV development period. The ExaWind-based VIV simulation strategy for a single IEA 10-MW blade is determined. First, the modal shape is validated against published results. Then, spanwise VIV responses of four blade configurations under a fixed and varied incoming flow velocity are analyzed. Results show that the VIV response is dominated by the first edgewise (second overall) mode. Little first-mode contributions appear near the second-mode node, producing a pi phase jump, and a higher harmonics response occurs near the blade root. Rotational degrees of freedom are minor compared with translational motion. The response versus reduced velocity is analyzed, showing a two-branch behavior similar to that of VIV for a bluff cylinder. Across all tested cases, the dominant frequency remains locked to the natural frequency of the second mode with no observed desynchronization. A mild deviation is observed for the case of 90-degree pitch and 310-degree azimuth rotation near a reduced velocity of 6, which will be examined with additional cases in future work. These findings indicate that severe VIV responses can arise under specific configurations and flow conditions, thereby increasing the potential for VIV fatigue damage and requiring greater attention during operation.

17 WIND ENERGY↗
DOE OSTI2017

Dynamic Uniaxial Compression of HSLA-65 Steel at Elevated Temperatures

Here, the dynamic response of a high-strength, low alloy Grade 65 (HSLA-65) steel, used by the United States Navy for ship hull construction, is investigated under dynamic uniaxial compression at temperatures ranging from room temperature to 1000 °C using a novel elevated temperature split-Hopkinson pressure bar. These experiments are designed to probe the dynamic response of HSLA-65 steel in its single α-ferrite phase, mixed α + γ-austenite phase, and the single γ-austenite phase, as a function of temperature. The investigation is conducted at two different average strain rates—1450 and 2100/s. The experimental results indicate that at test temperatures in the range from room temperature to lower than 600 °C, i.e. prior to the development of the mixed α + γ phase, a net softening in flow strength is observed at all levels of plastic strain with increase in test temperatures. As the test temperatures are increased, the rate of this strain softening with temperature is observed to decrease, and at 600 °C the trend reverses itself resulting in an increase in flow stress at all strains tested. This increase in flow stress is understood be due to dynamic strain aging, where solute atoms play a distinctive role in hindering dislocation motion. At 800 °C, a (sharp) drop in the flow stress, equivalent to one-half of its value at room temperature, is observed. As the test temperature are increased to 900 and 1000 °C, further drop in flow stress are observed at all plastic strain levels. In addition, strain hardening in flow stress is observed at all test temperatures up to 600 °C; beyond 800 °C the rate of strain hardening isobserved to decrease, with strain softening becoming dominant at temperatures of 900 °C and higher. Moreover, comparing the high strain rate stress versus strain data gathered on HSLA 65 in the current investigation with those available in the literature at quasi-static strain rates, strain-rate hardening can be inferred. The flow stress increases from 700 MPa at 8 × 10 -4 /s to 950 MPa at 1450/s and then to 1000 MPa at 2100/s at a strain of 0.1. Finally, optical microscopy is used to understand evolution of microstructure in the posttest samples at the various test temperatures employed in the present study.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SIMULATING THE IN SITU CONDENSATION PROCESS OF SOLAR PROMINENCES

Prominences in the solar corona are a hundredfold cooler and denser than their surroundings, with a total mass of 10{sup 13} up to 10{sup 15} g. Here, we report on the first comprehensive simulations of three-dimensional, thermally and gravitationally stratified magnetic flux ropes where in situ condensation to a prominence occurs due to radiative losses. After a gradual thermodynamic adjustment, we witness a phase where runaway cooling occurs while counter-streaming shearing flows drain off mass along helical field lines. After this drainage, a prominence-like condensation resides in concave upward field regions, and this prominence retains its overall characteristics for more than two hours. While condensing, the prominence establishes a prominence-corona transition region where magnetic field-aligned thermal conduction is operative during the runaway cooling. The prominence structure represents a force-balanced state in a helical flux rope. The simulated condensation demonstrates a right-bearing barb, as a remnant of the drainage. Synthetic images at extreme ultraviolet wavelengths follow the onset of the condensation, and confirm the appearance of horns and a three-part structure for the stable prominence state, as often seen in erupting prominences. This naturally explains recent Solar Dynamics Observatory views with the Atmospheric Imaging Assembly on prominences in coronal cavities demonstrating horns.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

WE-FG-207B-01: BEST IN PHYSICS (IMAGING): Abdominal CT with Three K-Edge Contrast Materials Using a Whole-Body Photon-Counting Scanner: Initial Results of a Large Animal Experiment

Purpose: To demonstrate the feasibility of in vivo three-material decomposition techniques using photon-counting CT (PCCT) with possible advantage of resolving arterial and venous flow of an organ simultaneously. Methods: Abdominal PCCT scans were acquired using a prototype whole-body PCCT with four energy thresholds (25/50/75/90keV) in a canine. Bismuth subsalicylate (60 mg) was administered orally one day prior to scanning. Immediately prior to CT scan, gadoteric acid (60 ml, Dotarem, Guerbet) was intravenously injected, followed in ten minutes by a 20mL injection of iodinated contrast (iopamidol 370 mg/mL, Bracco). Scans were acquired every ∼20 seconds, starting from the time of iodine injection. Linear material decomposition was performed using the least mean squares method to create concentration maps of iodine, gadolinium, and bismuth. The method was calibrated to vials with known concentrations of materials placed next to the animal. The accuracy of this method was tested on vials with known concentrations. Results: The material decomposition algorithm’s accuracy was confirmed to be within ±4mM in the test vials. In the animal, we could estimate the concentration of gadolinium in delayed-enhanced phase (10 minutes post-injection) in the abdomen. We could follow the wash-in and wash-out of iodine in arterial, venous, and excretory flow of the kidneys (20s, 80s, and 120s post-iodine injection) while gadolinium was present in the delayed-enhanced phase. Bismuth, which was used as a contrast agent for the gastro-intestinal tract, was easily differentiable from the other two contrast agents in the small intestine. Conclusion: This study shows the feasibility of using photon-counting CT with four energy thresholds to differentiate three k-edge contrast agents in vivo. This can potentially reduce radiation dose to patients by combining arterial and venous phases into a single acquisition.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

HFTS-2 Completions Design and State-of-the-Art Diagnostics Results

Various completion schemes were tested as part of the Hydraulic Fracture Test Site-2 (HFTS-2) project. The wells were instrumented with permanent fiber optic (FO) cable, and unique near-wellbore and far-field region surveys were acquired to evaluate spatial and temporal hydraulic fracture characteristics. The state-of-the-art diagnostics included substantial monitoring of both the well stimulation and longer-term production performance. The objective was to evaluate and improve stimulation distribution effectiveness (SDE) for different completion designs based on the diagnostics results. A hydraulic fracturing (HF) profile (i.e., proppant/fluid allocation among clusters) was obtained using near-wellbore Distributed Acoustic Sensing (DAS) data acquired during stimulation. Statistical analysis provided a quantitative assessment of SDE for the different completion designs. A novel workflow was developed to assess time-lapse fracture property changes at the cluster and stage levels based on Distributed Strain Sensing (DSS) data acquired during the production phase. These time-lapse fracture property changes were compared with the HF profile. Based on the statistical analysis, Rate Per Cluster (RPC) during proppant slurry placement appears to be a primary completion design variable, rather than the typical Rate Per Perf (RPP). If RPC was not maintained at a certain level, the likelihood of uneven distribution increased dramatically. The stage configurations that created low RPC while maintaining high RPP did not show improved SDE. The strain change results based on DSS data during the production phase indicated near-wellbore fracture property changes (e.g., aperture changes during well shut-in and flow periods) and aligned well with near-wellbore DAS signals acquired during stimulation. More importantly, fracture property changes based on DSS data acquired during two tests over a 7-month period show high consistency and good alignment with the near-wellbore HF profile. This workflow quantitatively evaluates SDE for different completion designs using diagnostic results and could help optimize completion strategy for future development projects. Here, the analysis and interpretation of results demonstrate the technical feasibility of using permanent fiber optic cable for stimulation and production monitoring and indic

58 GEOSCIENCES↗
DOE OSTI2019

UV/Near-IR Aerosol Absorption Monitor

In this DOE SBIR Phase I study, we have designed and constructed two prototypes demonstrating proof of concept for a new aerosol measurement instrument: a UV/near-IR aerosol absorption monitor. One prototype operates at 360nm and the other at 1064nm. From the laboratory testing and evaluation, we obtained the following technical specifications for the two prototypes: (A) Photoacoustic measurements of aerosol light absorption at 360nm and 1064 nm; (B) Detection limit of 1.0 Mm-1 in 10s-averaging and 0.36 Mm-1 in 100s at 1064nm; (C) Detection limit of 9 Mm-1 in 10s at 360nm; (D) Time response of 4.3 ± 0.6 s, using the 90% criteria; (E) Linear dynamic range from 0.36 Mm to 250 Mm-1 at 1064nm; (F) Sample flow rate of 0.5-2.0 liter per minute; (G) Continuous measurement at 1s sampling rate; (H) An aerosol-based calibration approach; (I) Dimension of 56cm×43cm×25cm and 25kg for the near-IR prototype; while 66cm×43cm×38cm and 30kg for the UV prototype. In this Phase I study, we changed the modulation approach applied to the UV prototype to improve its detection sensitivity. Using an optical chopper to chop the laser beam instead of the electronic modulation on its power supply, we were able to increase the effective laser power and thereby improve the sensitivity by a factor of 2.1. However there is a tradeoff of utilizing a chopper. This approach can only produce a single modulation frequency, presenting an obstacle to combining the UV and near-IR aerosol absorption monitors into a single two-wavelength measurement instrument. Given that the near-IR prototype meets all the desired technical specifications from the DoE SBIR program, this instrument will be ready to be commercialized in the Phase II program. On the other hand, in addition to a different modulation scheme from the near-IR model, the UV aerosol absorption monitor needs some improvements to achieve the desired technical objective in measurement sensitivity. Thus the future Phase II program would primarily focus on improving the UV model and developing both the UV and near-IR aerosol absorption monitors into standalone commercial products.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2017

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.

Hu, X. H. (ORCID:0000000277355091)↗
DOE OSTI2026

Two-dimensional non-equilibrium melting of charged colloids

Thermodynamic two-dimensional melting has been extensively studied in experiments and simulations, and is well predicted by theory. For systems in equilibrium, this transition is well described by the Kosterlitz–Thouless–Halperin–Nelson–Young theory, where melting is directly linked to the unbinding of topological defects. For driven, non-equilibrium melting and other non-equilibrium phase transitions, the picture is less clear. Here, in this work, we study the two-dimensional melting of a crystal of charged colloids. By randomly replacing some charged colloids with magnetic colloids, we can melt our system by rotating a fraction of the particles to create non-equilibrium, hydrodynamic random flows and local stresses. We can also melt it thermally by changing the particle number density. We find that an effective temperature approach cannot explain the results of our driven system. Rather, in both experiments and simulations, we observe that plotting the hexatic order parameter and the hexatic correlation’s exponent versus the density of disclinations and dislocations, respectively, yields universal curves. This implies that in our systems, two-dimensional melting depends directly on the density of topological defects and is independent of whether thermal or non-equilibrium forces generate them.

critical phenomena↗
DOE OSTI2021

Phase field benchmark problems for nucleation

In this work, we present nucleation phase field model benchmark problems, expanding on our previous benchmark problems on diffusion, precipitation, dendritic growth, linear elasticity, fluid flow and electrochemistry. Nucleation is the process in which either a new thermodynamic phase or a new structure is created, such as solidification from the melt, or self-assembly of particulates. Based on where the nucleation occurs, it can be divided into two main categories: homogeneous nucleation and heterogeneous nucleation. In the first nucleation benchmark problem, we focus on homogeneous nucleation for both single seed under different initial conditions and multiple seeds. The second nucleation benchmark problem focuses on athermal heterogeneous nucleation and nucleation behavior near the free growth limit with different undercooling driving forces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An apparatus for generation and quantitative measurement of homogeneous isotropic turbulence in He ii

The superfluid phase of helium-4, known as He ii, exhibits extremely small kinematic viscosity and may be a useful tool for economically producing and studying high Reynolds number turbulent flow. Such applications are not currently possible because a comprehensive understanding of the complex two-fluid behavior of He ii is lacking. This situation could be remedied by a systematic investigation of simple, well controlled turbulence that can be directly compared with theoretical models. To this end, we have developed a new apparatus that combines flow visualization with second sound attenuation to study turbulence in the wake of a mesh grid towed through a He ii filled channel. One of three mesh grids (mesh number M = 3, 3.75, or 5 mm) can be pulled at speeds between 0.1 and 60 cm/s through a cast acrylic flow channel which has a 16 mm × 16 mm cross section and measures 330 mm long. The motion of solidified deuterium tracer particles, with diameter of the order 1 μm, in the resulting flow is captured by a high speed camera, and a particle tracking velocimetry algorithm resolves the Lagrangian particle trajectories through the turbulent flow field. A pair of oscillating superleak second sound transducers installed in the channel allows complementary measurement of vortex line density in the superfluid throughout the turbulent decay process. Here, success in early experiments demonstrates the effectiveness of both probes, and preliminary analysis of the data shows that both measurements strongly correlate with each other. Further investigations will provide comprehensive information that can be used to address open questions about turbulence in He ii and move toward the application of this fluid to high Reynolds number fluid research

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Small-Signal Modeling and Design of Phase-Locked Loops Using Harmonic Signal-Flow Graphs

This report introduces signal-flow graphs for linear time-periodic systems to streamline and visually describe the frequency-domain modeling of complex phase-locked loop (PLL) systems used in grid-connected converters. Small-signal modeling using the proposed graphs is demonstrated for two commonly used single-phase PLL structures: SOGI-PLL and Park-PLL. Loop-gain models are developed for these PLLs to evaluate how an orthogonal signal generator (OSG), which is required in single-phase PLLs using the synchronous reference frame (SRF) architecture, modifies the PLL loop-gain compared to that of a three-phase SRF-PLL, which does not require an OSG. It is shown that the OSG in the SOGI-PLL and Park-PLL introduces significant phase-lag in the PLL loop-gain, limiting the maximum bandwidth for which either PLL can be designed. Slow frequency adaptation (SFA) of OSG is proposed as a solution to mitigate the influence of the OSG dynamics on the PLL loop-gain. Experimental results are presented to validate the developed loop-gain models and show that the proposed SFA-SOGI-PLL and SFA-Park-PLL have improved transient performance, they do not suffer from the bandwidth limit, and they also preserve the steady-state performance of the standard SOGI-PLL and Park-PLL.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Flow and interferometry results from Au + Au collisions at $\sqrt{s_{NN}}$ = 4.5 GeV

In this study, the beam energy scan (BES) program at the Relativistic Heavy Ion Collider (RHIC) was extended to energies below $\sqrt{s_{NN}}$ = 7.7 GeV in 2015 by successful implementation of the fixed-target mode of operation in the STAR (Solenoidal Tracker At RHIC) experiment. In this mode, ions circulate in one ring of the collider and interact with a stationary target at the entrance of the STAR Time Projection Chamber. The first results for Au + Au collisions at $\sqrt{s_{NN}}$ = 4.5 GeV are presented, demonstrating good performance of all the relevant detector subsystems in fixed-target mode. Results presented here include directed and elliptic flow of identified hadrons, and radii from pion femtoscopy. The latter, together with recent HADES results, reveal a long-sought peak structure that may be caused by the system evolving through a first-order phase transition from quark-gluon plasma to the hadronic phase. Directed and elliptic flow for pions are presented for the first time at this beam energy. Pion and proton elliptic flow show behavior which hints at constituent quark scaling, and demonstrate that a definitive conclusion will be achievable using the full statistics of the on-going second phase of BES (BES-II). In particular, BES-II to date has recorded fixed-target data sets with two orders of magnitude more events at each of nine energies between $\sqrt{s_{NN}}$ = 3.0 and 7.7 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

Uranyl nitrate is a key species in the nuclear fuel cycle. However, this species is known to exist in different states of hydration, including the hexahydrate ([UO2(NO3)2(H2O)6] often called UNH), the trihydrate [UO2(NO3)2(H2O)3 or UNT], and in very dry environments the dihydrate form [UO2(NO3)2(H2O)2]. Their relative stabilities depend on both water vapor pressure and temperature. In the 1950s and 1960s the different phases were studied by infrared transmission spectroscopy, but were limited both by instrumental resolution and by the ability to prepare the samples for transmission. We have revisited this problem using time-resolved reflectance spectroscopy, which requires no sample preparation and allows dynamic analysis while the sample is exposed to a flow of N2 gas. Samples of known hydration state were prepared and confirmed via X-ray diffraction patterns of known species. In reflectance mode the hexahydrate UO2(NO3)2(H2O)6 has a distinct uranyl asymmetric stretch band at 949.0 cm-1 that shifts to shorter wavelengths and broadens as the sample desiccates and recrystallizes to the trihydrate, first as a shoulder growing in on the blue edge but ultimately results in a doublet band with reflectance peaks at 966 and 957 cm-1. The data are consistent with transformation from UNH to UNT as UNT has two inequivalent UO22+ sites. The dehydration of UO2(NO3)2(H2O)6 to UO2(NO3)2(H2O)3 is both a structural and morphological change that has the lustrous lime green UO2(NO3)2(H2O)6 crystals changing to the matte greenish yellow of the trihydrate solid. The phase transformation and crystal structures were confirmed by density functional theory calculations and optical microscopy methods, both of which showed a transformation with two distinct sites for the uranyl cation in the trihydrate, with but one in the hexahydrate.

Johnson, Timothy J.↗
DOE OSTI2019

A New Efficient Quantitative Multi-component Phase Field: Lattice Boltzmann Model for Simulating Ti6Al4V Solidified Dendrite Under Forced Flow

Ti6Al4V is a widely used, multi-component alloy in additive manufacturing, during which the fluid flow in the molten pool significantly affects the solidified dendrites. To predict and further control the microstructure, modeling and simulating the microstructure evolution play a critical role. In this study, a newly developed, efficient, quantitative multi-component phase-field (PF) model is coupled with a lattice Boltzmann (LB) model to simulate Ti6Al4V solidified dendrite evolution under fluid flow. The accuracy and convergence behavior of the model is validated by the Gibbs–Thomson relation at the dendrite tip. Single and multiple two-dimensional (2D) equiaxed dendrite evolution cases under forced flow were simulated. Results show that the dendrite pattern is influenced remarkably by the fluid flow. Underlying mechanisms of the asymmetrical evolution are revealed by discussing the interaction among the flow, composition distribution and dendrite morphology, quantitatively. The dendrite kinetics are also derived, which ascertains the relationship between tip velocity and undercooling and inlet velocity and is the foundation for larger-scale simulation. We believe that the coupled quantitative multi-component PF–LB framework employed in this study helps in investigating the solidified dendrite morphology evolution in a deep and quantitate manner.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanism of CO 2 Hydrogenation on Pd/Al 2 O 3 Catalysts: Kinetics and Transient DRIFTS-MS Studies

The hydrogenation of CO 2 was investigated over a wide range of reaction conditions, using two Pd/γ-Al 2 O 3 catalysts with different Pd loadings (5% and 0.5%) and dispersions (~11% and ~100%, respectively). Turnover rates for CO and CH 4 formation were both higher over 5% Pd/Al 2 O 3 with a larger average Pd particle size than those over 0.5% Pd/Al 2 O 3 with a smaller average particle size. The selectivity to methane (22-40%) on 5% Pd/Al 2 O 3 was higher by a factor of 2-3 than that on 0.5% Pd/Al 2 O 3 . The drastically different rate expressions and apparent energies of activation for CO and CH 4 formation lead us to conclude that reverse water gas shift and CO 2 methanation do not share the same rate-limiting step on Pd, and that the two pathways are probably catalyzed at different surface sites. Measured reaction orders in CO 2 and H 2 pressures were similar over the two catalysts, suggesting that the reaction mechanism for each pathway does not change with particle size. In accordance, the DRIFTS results reveal that the prevalent surface species and their evolution patterns are comparable on the two catalysts during transient and steady-state experiments, switching feed gases among CO 2 , H 2 and CO 2 +H 2 . The DRIFTS and MS results also demonstrate that no direct dissociation of CO 2 takes place over the two catalysts, and that CO 2 has to first react with surface hydroxyls on the oxide support. The thus-formed bicarbonates react with dissociatively adsorbed hydrogen on Pd particles to produce adsorbed formate species (bifunctional catalyst: CO 2 activation on the oxide support, and H 2 dissociation on the metal particles). Formates near the Pd particles (most likely at the metal/oxide interface) can react rapidly with adsorbed H to produce CO, which then adsorbs on the metallic Pd particles. Two types of Pd sites are identified: one has a weak interaction with CO, which easily desorbs into gas phase at reaction temperatures, while the other interacts more strongly with CO, which is mainly in multi-bound forms and remains stable in He flow at high temperatures, but is reactive towards adsorbed H atoms on Pd leading eventually to CH 4 formation. 5% Pd/Al 2 O 3 contains a larger fraction of terrace sites favorable for forming these more stable CO species than 0.5% Pd/Al 2 O 3 . Consequently, we propose that the difference in the formation rate and selectivity to CH 4 on different Pd particle sizes stems from the different concentrations of the reactive intermediate for the methanation pathway on the Pd surface. JS gratefully acknowledges the financial support of this work by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Development of high-fidelity models for liquid fuel spray atomization and mixing processes in transportation and energy systems

Significant inadequacies of current models for multiphase flows present a major barrier to rapid development of advanced high-efficiency low-emissions combustion devices. Liquid spray atomization processes largely determine fuel-air mixture formation, which subsequently govern combustion and controls performance, emissions, and durability of a device. The current study presents a fundamentally-consistent framework to model the effects of breakup processes, liquid drop deformations, and internal flow dynamics on mass, momentum, and energy exchange functions. This framework builds on the Taylor Analogy Breakup (TAB) model which naturally quantifies local drop deformation dynamics. Real-fluid multicomponent thermodynamic property modeling and Gradient Theory simulations facilitate accurate calculations of molecular two-phase interface exchange functions, surface tensions forces, drop oscillations, and breakup processes. The analysis establishes that these drop dynamics, along with finite liquid viscosity effects, significantly alter gas-liquid exchange functions. The study quantifies these effects for the resulting drag coefficients of liquid drops and demonstrates significant deviations from the classic dynamic drag model, which is widely applied in modern simulations performed in academia and industry. This work also quantifies effects, which originate from gas-liquid coupling dynamics, on evaporation and heating rates. The analysis establishes that the consideration of these coupling dynamics modify mass and energy transfer rates even more significantly than the corresponding drag forces from momentum exchange. This physical complexity, however, is largely neglected in modern studies from academia and industry. A new set of equations is presented to improve the modeling of drop breakup processes to address the current shortcomings in the prediction of resulting drops proper- ties over the full range of relevant breakup conditions. The framework is based on a refined energy balance equation which explicitly enforces drop momentum conservation during the breakup process. The introduced modeling framework is entirely derived from conservation equations for mass, momentum, and energy and does not, as a consequence, introduce new modeling constants. The significance of the developed modeling advances to fuel injection processes is demonstrated using Large Eddy Simulation (LES) with a Lagrangian-Eulerian modeling approach.

42 ENGINEERING↗