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DOE OSTI2024

Jacobian-based Model Diagnostics and Application to Equation Oriented Modeling of a Carbon Capture System

Equation-oriented (EO) modeling has the potential to enable the effective design and optimization of the operation of advanced energy systems. However, advanced modeling of energy systems results in a large number of variables and non-linear equations, and it can be difficult to search through these to identify the culprit(s) responsible for convergence issues. The Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES-IP) contains a tool to identify poorly scaled constraints and variables by searching for rows and columns of the Jacobian matrix with small L2-norms so they can be rescaled. A further singular value decomposition can be per-formed to identify degenerate sets of equations and remaining scaling issues. This work presents an EO model of a flowsheet developed for post-combustion carbon capture using a monoethanolamine (MEA) solvent system as a case study. The IDAES diagnostics tools were successfully applied to this flowsheet to identify problems to improve model robustness and enable the optimization of process design and operating conditions of a carbon capture system.

Allan, Douglas↗

NASA NTRSDate not supplied

Composition and Climate Impacts of Increasing Launches to Low Earth Orbit

We present simulations of an Earth system model in which launch vehicles inject gaseous and particulate combustion products into the stratosphere. We considered two plausible scenarios representative for the year 2050, one with 1000 launches per year and another with 10 times more, all of which assuming heavy lift (80 tons to low Earth orbit; LEO) launches using methane as a proxy for liquefied natural gas (LNG) fuel. An industry-standard plume flowfield model was used to predict emission of gaseous species including carbon monoxide, nitrogen oxides, and water vapor. Black carbon was introduced assuming vacuum emission equal 25% of equivalent kerosene engine. The gas emissions showed marginal or insignificant changes in atmospheric composition, while the black carbon emission was found to be the most influential component. Feedbacks involve tropopause and stratospheric warming, followed by a moistening of the stratosphere via tropospheric water vapor intrusions, together with a reduction in global albedo. The fact that LNG-fueled rockets could be a concern from aerosol emissions in our simulations, despite burning more efficiently than conventional fuels, underscores the need to better understand actual black carbon emissions from rocket engines in order to accurately predict the global impacts of launch vehicles on future climate.

Earth system model↗

NASA NTRS1996

Turbulent flame propagation in partially premixed flames

Turbulent premixed flame propagation is essential in many practical devices. In the past, fundamental and modeling studies of propagating flames have generally focused on turbulent flame propagation in mixtures of homogeneous composition, i.e. a mixture where the fuel-oxidizer mass ratio, or equivalence ratio, is uniform. This situation corresponds to the ideal case of perfect premixing between fuel and oxidizer. In practical situations, however, deviations from this ideal case occur frequently. In stratified reciprocating engines, fuel injection and large-scale flow motions are fine-tuned to create a mean gradient of equivalence ratio in the combustion chamber which provides additional control on combustion performance. In aircraft engines, combustion occurs with fuel and secondary air injected at various locations resulting in a nonuniform equivalence ratio. In both examples, mean values of the equivalence ratio can exhibit strong spatial and temporal variations. These variations in mixture composition are particularly significant in engines that use direct fuel injection into the combustion chamber. In this case, the liquid fuel does not always completely vaporize and mix before combustion occurs, resulting in persistent rich and lean pockets into which the turbulent flame propagates. From a practical point of view, there are several basic and important issues regarding partially premixed combustion that need to be resolved. Two such issues are how reactant composition inhomogeneities affect the laminar and turbulent flame speeds, and how the burnt gas temperature varies as a function of these inhomogeneities. Knowledge of the flame speed is critical in optimizing combustion performance, and the minimization of pollutant emissions relies heavily on the temperature in the burnt gases. Another application of partially premixed combustion is found in the field of active control of turbulent combustion. One possible technique of active control consists of pulsating the fuel flow rate and thereby modulating the equivalence ratio (Bloxsidge et al. 1987). Models of partially premixed combustion would be extremely useful in addressing all these questions related to practical systems. Unfortunately, the lack of a fundamental understanding regarding partially premixed combustion has resulted in an absence of models which accurately capture the complex nature of these flames. Previous work on partially premixed combustion has focused primarily on laminar triple flames. Triple flames correspond to an extreme case where fuel and oxidizer are initially totally separated (Veynante et al. 1994 and Ruetsch et al. 1995). These flames have a nontrivial propagation speed and are believed to be a key element in the stabilization process of jet diffusion flames. Different theories have also been proposed in the literature to describe a turbulent flame propagating in a mixture with variable equivalence ratio (Muller et al. 1994), but few validations are available. The objective of the present study is to provide basic information on the effects of partial premixing in turbulent combustion. In the following, we use direct numerical simulations to study laminar and turbulent flame propagation with variable equivalence ratio.

Poinsot, T.↗

NASA NTRS1986

Parabolized Navier-Stokes analysis of ducted turbulent mixing problems with finite-rate chemistry

A hybrid implicit/explicit approach for analyzing 2D ducted turbulent mixing problems with finite-rate chemistry is presented. The approach combines a fully-implicit parabolic mixing algorithm, an explicit viscous-characteristic based shock-capturing algorithm, and linearized implicit chemical kinetic algorithm. The resultant model provides spatial marching solutions of the parabolized Navier-Stokes (PNS) equations for supersonic combustion and viscous nozzle flowfields. Specialized procedures are incorporated to deal with the near wall sublayer and with small central pockets of subsonic flow. A parabolic option is available which can be utilized in the direct or inverse mode for design applications. The ability of the model to treat shock waves and wave/mixing layer interactions is assessed via comparisons of predictions with those of well established explicit shock-capturing Euler (SCIPPY) and PNS (SCIPVIS) models. Applications to a variety of supersonic combustion flowfield problems involving tangential or moderately inclined fuel injection, and, to a viscous nozzle flow problem, are presented. This paper serves to exhibit overall capabilities of the model developed and no comparisons with supersonic combustion data are presented. Such comparisons serve mainly to validate the modeling of the turbulence and turbulence/chemical interactions and will be the subject of a future paper.

Sinha, N.↗

NASA NTRS1977

Chemical kinetic modeling of propane oxidation behind shock waves

The stoichiometric combustion of propane behind incident shock waves was studied experimentally and analytically over a temperature range from 1700 K to 2600 K and a pressure range from 1.2 to 1.9 atm. Measurements of the concentrations of carbon monoxide (CO) and carbon dioxide (CO2) and the product of the oxygen atom and carbon dioxide concentrations (O)(CO) were made after passage of the incident shock wave. A kinetic mechanism was developed which, when used in a computer program for a flowing, reacting gas behind an incident shock wave predicted experimentally measured results quite well. Ignition delay times from the literature were also predicted quite well. The kinetic mechanism consisted of 59 individual kinetic steps.

Mclain, A. G.↗

NASA NTRS1990

Kinetics and mechanism of soot formation in hydrocarbon combustion

The focus of this work was on kinetic modeling. The specific objectives were: detailed modeling of soot formation in premixed flames, elucidation of the effects of fuel structure on the pathway to soot, and the development of a numerical technique for accurate modeling of soot particle coagulation and surface growth. Those tasks were successfully completed and are briefly summarized.

Frenklach, Michael↗

NASA NTRS1998

Flammability of Heterogeneously Combusting Metals

Most engineering materials, including some metals, most notably aluminum, burn in homogeneous combustion. 'Homogeneous' refers to both the fuel and the oxidizer being in the same phase, which is usually gaseous. The fuel and oxidizer are well mixed in the combustion reaction zone, and heat is released according to some relation like q(sub c) = delta H(sub c)c[((rho/rho(sub 0))]exp a)(exp -E(sub c)/RT), Eq. (1) where the pressure exponent a is usually close to unity. As long as there is enough heat released, combustion is sustained. It is useful to conceive of a threshold pressure beyond which there is sufficient heat to keep the temperature high enough to sustain combustion, and beneath which the heat is so low that temperature drains away and the combustion is extinguished. Some materials burn in heterogeneous combustion, in which the fuel and oxidizer are in different phases. These include iron and nickel based alloys, which burn in the liquid phase with gaseous oxygen. Heterogeneous combustion takes place on the surface of the material (fuel). Products of combustion may appear as a solid slag (oxide) which progressively covers the fuel. Propagation of the combustion melts and exposes fresh fuel. Heterogeneous combustion heat release also follows the general form of Eq.(1), except that the pressure exponent a tends to be much less than 1. Therefore, the increase in heat release with increasing pressure is not as dramatic as it is in homogeneous combustion. Although the concept of a threshold pressure still holds in heterogeneous combustion, the threshold is more difficult to identify experimentally, and pressure itself becomes less important relative to the heat transfer paths extant in any specific application. However, the constants C, a, and E(sub c) may still be identified by suitable data reduction from heterogeneous combustion experiments, and may be applied in a heat transfer model to judge the flammability of a material in any particular actual-use situation. In order to support the above assertions, two investigations are undertaken: 1) PCT data are examined in detail to discover the pressure dependence of heterogeneous combustion experiment results; and 2) heterogeneous combustion in a PCT situation is described by a heat transfer model, which is solved first in simplified form for a simple actual-use situation, and then extended to apply to PCT data reduction (combustion constant identification).

Jones, Peter D.↗

NASA NTRS1992

CFD modeling of turbulent flows around the SSME main injector assembly using porosity formulation

Hot gas turbulent flow distribution around the main injector assembly of the Space Shuttle Main Engine (SSME) and LOX flow distribution through the LOX posts have a great effect on the combustion phenomena inside the main combustion chamber. In order to design a CFD model to be an effective engineering analysis tool with good computational turn-around time (especially for 3-D flow problems) and still maintain good accuracy in describing the flow features, the concept of porosity was employed to describe the effects of blockage and drag force due to the presence of the LOX posts in the turbulent flow field around the main injector assembly of the SSME. Two-dimensional numerical studies were conducted to identify the drag coefficients of the flows, both through tube banks and round the shielded posts, over a wide range of Reynolds numbers. Empirical, analytical expressions of the drag coefficients as a function of local flow Reynolds number were then deduced. The porosity model was applied to the turbulent flow around the main injector assembly of the SSME, and analyses were performed. The 3-D CFD analysis was divided into three parts: LOX dome, hot gas injector assembly, and hydrogen cavity. The numerical results indicate that the mixture ratio at the downstream of injector face was close to stoichiometric around baffle elements.

Cheng, Gary C.↗

DOE OSTI2022

Modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge

In this work, we present the results of two-dimensional modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge. A multiscale adaptive reduced chemistry solver for plasma assisted combustion (MARCS-PAC) based on PASSKEy discharge modeling package and compressible multi-component reactive flow solver ASURF+ is developed and validated. This model is applied to simulate the impact of non-equilibrium plasma excitation and electrode geometry and heat loss on the dynamics of the discharge from streamer to spark and ignition kernel development in a H 2 /air mixture with a pair of cylindrical electrodes. The results show that the plasmagenerated species (N 2 (A), N 2 (B), N 2 (a'), N 2 (C), O( 1 D), O and H) in the spark and afterglow significantly accelerate the ignition kernel development. The increase of discharge voltage at the same total discharge energy promotes the non-equilibrium active species production. It is found that the production of electronically excited species at higher reduced electric field strength is more efficient in enhancing ignition in comparison to the vibrational excitation and heating. Moreover, the 2D simulation clearly reveals that the electric field and active species distribution are highly non-uniform. The streamers are initiated at the sharp outer edges of the negative and positive electrodes by a strong electric field while the electric field is much weaker at the centerline of the electrodes. Furthermore, the simulations reveal that the ignition enhancement is sensitive to the variation of electrode shape, diameter, and gap size due to the changes of electric field distribution and location of streamer formation. A cylindrical electrode produces a larger discharge volume and ignition kernel than the parabolic and spherical electrodes, when the discharge is localized near the axis of the gap. It is found that there is a non-monotonic dependence of ignition kernel size on the electrode diameter and inter-electrode distance. The increase of electrode diameter and gap size above the optimal conditions leads to the reduction of ignition kernel volume, due to the decrease of active species concentration and gas temperature. At a larger electrode surface area and electrode diameter as well as smaller electrode gap size, the heat loss to electrode plays a greater role in reducing the ignition kernel size and slowing ignition kernel development. This work provides insights and guidance to understand the kinetic enhancement of non-equilibrium plasma and the effects of electrode geometries on ignition for the optimization ignitors in advanced engines.

42 ENGINEERING↗

NASA NTRS1985

Aerodynamic properties of turbulent combustion fields

Flow fields involving turbulent flames in premixed gases under a variety of conditions are modeled by the use of a numerical technique based on the random vortex method to solve the Navier-Stokes equations and a flame propagation algorithm to trace the motion of the front and implement the Huygens principle, both due to Chorin. A successive over-relaxation hybrid method is applied to solve the Euler equation for flows in an arbitrarily shaped domain. The method of images, conformal transformation, and the integral-equation technique are also used to treat flows in special cases, according to their particular requirements. Salient features of turbulent flame propagation in premixed gases are interpreted by relating them to the aerodynamic properties of the flow field. Included among them is the well-known cellular structure of flames stabilized by bluff bodies, as well as the formation of the characteristic tulip shape of flames propagating in ducts. In its rudimentary form, the mechanism of propagation of a turbulent flame is shown to consist of: (1) rotary motion of eddies at the flame front, (2) self-advancement of the front at an appropriate normal burning speed, and (3) dynamic effects of expansion due to exothermicity of the combustion reaction. An idealized model is used to illustrate these fundamental mechanisms and to investigate basic aerodynamic features of flames in premixed gases. The case of a confined flame stabilized behind a rearward-facing step is given particular care and attention. Solutions are shown to be in satisfactory agreement with experimental results, especially with respect to global properties such as the average velocity profiles and reattachment length.

Hsiao, C. C.↗

DOE OSTI2025

Optimization of a Secondary Air Injector for a Rich-Quench-Lean (RQL) Ammonia Combustor Using Computational Fluid Dynamics

Ammonia has emerged as a promising medium for moving hydrogen around the globe due to its energy density, existing infrastructure for production, transportation, and storage, and multiple applications from fertilizer to power generation. However, one of the most significant challenges with ammonia combustion for power generation is the formation of nitrogen oxides (NOx) during combustion. Several combustion strategies have been developed to minimize the formation of NOx. One such strategy, known as rich-quench-lean (RQL), is a method that combusts NH3 in a fuel-rich environment, followed by a quick mix section and a lean burnout section. Rapid mixing of secondary air before lean burnout is thought to be important to minimize the formation of NOx. A genetic algorithm (GA) is used to parametrically vary the secondary air injector design, including the diameter, count, and angles over a constrained design space. The designs are evaluated using a non-reacting OpenFOAM model, with the objective function being the uniformity index of the secondary air (modeled as a scalar). Optimization campaigns show that traditional correlation-based designs might not be adequate. After running 414 OpenFOAM models, the optimal design is 32, 1 mm diameter, angled air injectors, increasing the uniformity index at the outlet of the quick mix zone by 36.8%. The most promising designs will be manufactured and tested in a small RQL burner setup, which is expected to lead to validation and insight into the practical usage of NH3 combustion for power generation.

ammonia combustion↗

DOE OSTI2021

Modeling, Design, and Testing of a Novel Biphasic Solvent-Enabled Absorption System for Post-Combustion Carbon Capture

A novel absorption process enabled by a new class of biphasic solvents for post-combustion carbon capture (BiCAP) is presently being developed at the University of Illinois at Urbana-Champaign. The new biphasic solvents are water-lean solvent blends that develop dual liquid phases with the absorbed CO2 highly enriched in one of the phases. These solvents are superior in CO2 capacity and have high thermal and oxidative stability compared to MEA. The BiCAP technology features a unique process configuration of multi-stage CO2 absorption and liquid–liquid phase separation during CO2 absorption, allowing continual separation and removal of the CO2-enriched liquid phase for maintaining low solvent viscosity and a fast absorption rate. A 40 kWe-scale skid has recently been constructed at the Abbott Power Plant in Champaign, IL, to test the BiCAP solvent in continuous operation with a slipstream of real post-combustion flue gas. Along with improvements in the stripping configuration including cold feed bypass, the process is expected to achieve a minimum reboiler duty of 2,210 kJ/kg CO2 captured at a stripper operating pressure of 6 bar.

20 FOSSIL-FUELED POWER PLANTS↗

NASA NTRS2015

Simulation of Liquid Rocket Engine Failure Propagation Using Self-Evolving Scenarios

Traditional probabilistic risk assessment approaches often require failure scenarios to be explicitly defined through event sequences that are then quantified as part of the integrated analysis. This approach becomes difficult when failure propagation paths change as a function of the system operation. Additionally, if the propagation paths represent interactions among even a modest number of components, the scenario count becomes combinatorially intractable. This paper presents an alternate approach for quantifying the probability of failure propagation in such a case. Rather than explicitly defining scenario sequences, simple physical models are created for each of the components. In this way, only the physical states and rules of component interactions must be defined, rather than event sequences for each individual scenario. Initiating failures are introduced into the system, either randomly or as defined by relative likelihood, and the failures cascade through the system via the interaction rules. This process is repeated using Monte Carlo methods and, as a result, the most probable scenarios “self-evolve” in terms of both sequence path and frequency. This approach was applied to failures occurring in the engine compartment of a space launch vehicle with four liquid rocket engines and four high-pressure helium tanks. Each engine was modeled with key components, such as turbomachinery, combustion chamber, propellant lines, and additional support systems. Three test cases were conducted with different high-energy engine failures. End results of interest included an additional engine-out failure and tank burst, which represent the loss-of-mission (LOM) and loss-of-crew (LOC) failure environments, respectively. Observations show that almost every scenario outcome is unique and that many scenarios involve complex chain reactions that are difficult to predict. This validates the usefulness of the modeling approach in assessing the overall risks to the crew during a launch vehicle abort.

Rocket Engine↗

NASA NTRS1994

Ignition and combustion characteristics of metallized propellants, phase 2

Experimental and analytical investigations focusing on aluminum/hydrocarbon gel droplet secondary atomization and its effects on gel-fueled rocket engine performance are being conducted. A single laser sheet sizing/velocimetry diagnostic technique, which should eliminate sizing bias in the data collection process, has been designed and constructed to overcome limitations of the two-color forward-scatter technique used in previous work. Calibration of this system is in progress and the data acquisition/validation code is being written. Narrow-band measurements of radiant emission, discussed in previous reports, will be used to determine if aluminum ignition has occurred in a gel droplet. A one-dimensional model of a gel-fueled rocket combustion chamber, described in earlier reports, has been exercised in conjunction with a two-dimensional, two-phase nozzle code to predict the performance of an aluminum/hydrocarbon fueled engine. Estimated secondary atomization effects on propellant burnout distance, condensed particle radiation losses to the chamber walls, and nozzle two phase flow losses are also investigated. Calculations indicate that only modest secondary atomization is required to significantly reduce propellant burnout distances, aluminum oxide residual size, and radiation heat losses. Radiation losses equal to approximately 2-13 percent of the energy released during combustion were estimated, depending on secondary atomization intensity. A two-dimensional, two-phase nozzle code was employed to estimate radiation and nozzle two phase flow effects on overall engine performance. Radiation losses yielded a one percent decrease in engine Isp. Results also indicate that secondary atomization may have less effect on two-phase losses than it does on propellant burnout distance and no effect if oxide particle coagulation and shear induced droplet breakup govern oxide particle size. Engine Isp was found to decrease from 337.4 to 293.7 seconds as gel aluminum mass loading was varied from 0-70 wt percent. Engine Isp efficiencies, accounting for radiation and two phase flow effects, on the order of 0.946 were calculated for a 60 wt percent gel, assuming a fragmentation ratio of five.

Mueller, D. C.↗

NASA NTRS1985

Theoretical studies of the ignition and combustion of silane-hydrogen-air mixtures

A chemical kinetic mechanism is proposed for the combustion of silane-hydrogen-oxygen-nitrogen mixtures in the initial temperature range from 800K to 1250K and pressure range from 0.5 to 1.35 atm. The mechanism yields results which are in agreement with published ignition delay times obtained from shock tube experiments. Comparisons between the results obtained using the proposed mechanism and that of an alternative mechanism reveal that the former predicts appreciably shorter ignition delay times, but a flame blowout envelope which is shifted so as to decrease the stable flame region. Over much of the thermodynamic range examined, the mechanism predicts long reaction times. A three step global mechanism is proposed which closely models the ignition phase of SiH4 - H2 - air combustion; however, the reaction phase is less well reproduced by the global model. The necessity for additional experimental data to further assess the proposed models is stressed.

Chinitz, W.↗

NASA NTRS2002

Rocket Engine Oscillation Diagnostics

Rocket engine oscillating data can reveal many physical phenomena ranging from unsteady flow and acoustics to rotordynamics and structural dynamics. Because of this, engine diagnostics based on oscillation data should employ both signal analysis and physical modeling. This paper describes an approach to rocket engine oscillation diagnostics, types of problems encountered, and example problems solved. Determination of design guidelines and environments (or loads) from oscillating phenomena is required during initial stages of rocket engine design, while the additional tasks of health monitoring, incipient failure detection, and anomaly diagnostics occur during engine development and operation. Oscillations in rocket engines are typically related to flow driven acoustics, flow excited structures, or rotational forces. Additional sources of oscillatory energy are combustion and cavitation. Included in the example problems is a sampling of signal analysis tools employed in diagnostics. The rocket engine hardware includes combustion devices, valves, turbopumps, and ducts. Simple models of an oscillating fluid system or structure can be constructed to estimate pertinent dynamic parameters governing the unsteady behavior of engine systems or components. In the example problems it is shown that simple physical modeling when combined with signal analysis can be successfully employed to diagnose complex rocket engine oscillatory phenomena.

Nesman, Tom↗

NASA NTRS2004

Reduced Gravity Studies of Soret Transport Effects in Liquid Fuel Combustion

Soret transport, which is mass transport driven by thermal gradients, can be important in practical flames as well as laboratory flames by influencing transport of low molecular weight species (e.g., monatomic and diatomic hydrogen). In addition, gas-phase Soret transport of high molecular weight fuel species that are present in practical liquid fuels (e.g., octane or methanol) can be significant in practical flames (Rosner et al., 2000; Dakhlia et al., 2002) and in high pressure droplet evaporation (Curtis and Farrell, 1992), and it has also been shown that Soret transport effects can be important in determining oxygen diffusion rates in certain classes of microgravity droplet combustion experiments (Aharon and Shaw, 1998). It is thus useful to obtain information on flames under conditions where Soret effects can be clearly observed. This research is concerned with investigating effects of Soret transport on combustion of liquid fuels, in particular liquid fuel droplets. Reduced-gravity is employed to provide an ideal (spherically-symmetrical) experimental model with which to investigate effects of Soret transport on combustion. The research will involve performing reduced-gravity experiments on combustion of liquid fuel droplets in environments where Soret effects significantly influence transport of fuel and oxygen to flame zones. Experiments will also be performed where Soret effects are not expected to be important. Droplets initially in the 0.5 to 1 mm size range will be burned. Data will be obtained on influences of Soret transport on combustion characteristics (e.g., droplet burning rates, droplet lifetimes, gas-phase extinction, and transient flame behaviors) under simplified geometrical conditions that are most amenable to theoretical modeling (i.e., spherical symmetry). The experiments will be compared with existing theoretical models as well as new models that will be developed. Normal gravity experiments will also be performed.

Shaw, Benjamin D.↗

NASA NTRS1997

Selected Diagnostics for Microgravity Combustion Science

The evolution of our understanding of combustion phenomena occurring under reduced gravity conditions poses a continuing demand for diagnostic tools of increased sophistication. Existing methods have become insufficient to keep pace with emerging refinements in the underlying theories and predictive models. The coupling of physical mechanisms inherent in combustion systems mandates the simultaneous determination of numerous thermophysical quantities, principally temperature, velocity, and species concentrations. Observed differences attributable to variations in experimental configuration, fuels and diluents, and initial conditions enhance the difficulty of developing diagnostic methods suitable for the acquisition of the required data over the desired range of experimental parameters. Efforts to provide for ongoing diagnostic development supporting microgravity combustion science experiments are conducted within the Microgravity Science Division at the NASA-Lewis Research Center. The following describes recent results from several diagnostic development efforts conducted under this project.

Greenberg, Paul S.↗