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Effects of isoalcohol blending with gasoline on autoignition behavior in a rapid compression machine: Isopropanol and isobutanol
Alcohols, and particularly isoalcohols, are potentially advantageous blendstocks towards achieving efficient, low-carbon intensity internal combustion engines. Their use in advanced configurations, such as boosted spark-ignition or spark-assisted compression ignition, requires a comprehensive understanding of their blending effects on the low- and intermediate-temperature autoignition behavior of petroleum-derived gasoline. This work reports an experimental and modeling study of such autoignition characteristics quantified in a twin-piston rapid compression machine. Isopropanol and isobutanol are blended into a research-grade gasoline (FACE-F) at oxygenate blend levels of 0 to 30% vol/vol, with tests conducted at pressures of 20 and 40 bar, temperatures from 700 to 1000 K, and dilute stoichiometric fuel loadings. Changes to overall reactivity, including first-stage and main ignition times, and preliminary exothermicity are established, with comparisons made to previous measurements with ethanol-blended FACE-F gasoline. Furthermore, it is found that at low-temperature/NTC conditions (700–860 K) the isoalcohols suppress first-stage reactivity and associated heat release while main ignition times are extended. At NTC/intermediate-temperature (860–1000 K) conditions changes to fuel reactivity are less significant with isopropanol slightly suppressing reactivity and isobutanol promoting ignition. Detailed chemical kinetic modeling is used to interpret the experimental measurements. Overall trends of suppression or promotion in the blending behavior are reasonably captured by the model. Sensitivity and rate of production analyses indicate that at lower temperatures H-atom abstraction reactions from the surrogate fuel molecules (e.g., cyclopentane, isooctane) and the isoalcohols via OH are important leading to TC 3 H 6 OH and IC 4 H 8 OH–C radicals, for isopropanol and isobutanol respectively, which act as scavengers in the system. At higher temperatures, similar chemistries are dominant, but there is an increasing importance of abstraction by HO 2 . The kinetic modeling also indicates that the promoting effect of isobutanol at higher temperatures is due to the increased abstractions at the γ-sites, while at lower temperatures abstraction at the α-site leads to greater reactivity suppression.
Enhancing $\phi$-sensitivity of ignition delay times through dilution of fuel-air mixture
The high $\phi$-sensitivity (η) of ignition delay time (τ IDT ) is one of the desirable fuel properties for the high-load extension of advanced compression ignition engine. Recent studies revealed the effectiveness of a high dilution rate (x D ) for enhancing η at the engine-relevant conditions. This study aims to quantify the effect of dilution on the η of isooctane using a combined experiment-simulation approach. The ignition delay of the isooctane/air mixture was measured with an Advanced Fuel Ignition Delay Analyzer (AFIDA) over the temperature range of 623 - 923 K at 10 bar pressure with global $\phi$ = 0.3 - 0.6, with and without 28.6% of additional N 2 dilution. For precise evaluation of experimental η, the facility effect of the AFIDA experiment was characterized with three-dimensional computational fluid dynamics (3-D CFD) simulation. The temperature in the combustion chamber from 3-D CFD indicated a substantial temporal dependency, varying up to ~52 K by charge-cooling of fuel injection and heat transfer from the wall. We introduced the dimensionless number θ(t) for characterizing the temporal profile of chamber temperature. Consideration of the facility effect using θ(t) resulted in better agreement between the experimental ..eta.. and zero-dimensional (0-D) kinetics simulation. The refined η were then further utilized to quantify the effectiveness of dilution to η The extent of η enhancement with dilution strategy was maximized at the low-temperature chemistry regime, increasing η by 77% with a 28.6% dilution rate. Further analysis on the dilution effect was carried out using 0-D kinetics simulation, revealing the critical dimensionless numbers relevant to the effectiveness of dilution to η enhancement. Here, this study is the first experiment-simulation combined research to quantify the effect of dilution on η, facilitating the kinetics model refinement for better reproduction of $\phi$-sensitivity.
Assessment, development, and application of combustor aerothermal models
The gas turbine combustion system design and development effort is an engineering exercise to obtain an acceptable solution to the conflicting design trade-offs between combustion efficiency, gaseous emissions, smoke, ignition, restart, lean blowout, burner exit temperature quality, structural durability, and life cycle cost. For many years, these combustor design trade-offs have been carried out with the help of fundamental reasoning and extensive component and bench testing, backed by empirical and experience correlations. Recent advances in the capability of computational fluid dynamcis codes have led to their application to complex 3-D flows such as those in the gas turbine combustor. A number of U.S. Government and industry sponsored programs have made significant contributions to the formulation, development, and verification of an analytical combustor design methodology which will better define the aerothermal loads in a combustor, and be a valuable tool for design of future combustion systems. The contributions made by NASA Hot Section Technology (HOST) sponsored Aerothermal Modeling and supporting programs are described.
Effect of NO on DME-Methanol HCCI Combustion Using a Reduced Chemical Kinetics Mechanism
Methanol is an attractive fuel for the maritime sector due to its wide availability. Its direct use as a fuel, however, is accompanied by challenges such as high latent heat of vaporization and low cetane number. A potential solution to overcome the ignition properties of methanol could be through on-board generation of dimethyl ether (DME) via catalytic dehydration of methanol. The resulting mixture from dehydration can be mixed in with the intake air to generate a homogenous charge compression ignition (HCCI) preburn for subsequent direct injection (DI) mixing controlled compression ignition (MCCI) of neat methanol. Within that context, complementary experimental work found that the influence of combustion residuals on the heat release rate (HRR) was significant, specifically for residual NO. This finding motivated the present computational and kinetic evaluation of the effects of NO on the low (LTHR) and high (HTHR) temperature heat release rates. The strong influence of small quantities of NO on the combustion process of a DME/methanol/H2O mixture (low catalyst or reactor efficiency) necessitated a kinetics-based investigation into this phenomenon. A mechanism sourced from the existing literature with NO had 172 species and 1375 reactions, making it computationally expensive for use. Hence, a mechanism reduction effort was implemented, and a rate constant (k) tuning effort based on sensitivity analysis was needed to validate experimental results using a zero-dimensional engine model in Cantera. The reduced mechanism was able to successfully capture the negligible influence of NO addition on DME HCCI combustion, whereas an advancement in LTHR and HTHR for a DME/methanol/H2O mixture was kinetically confirmed. Reaction pathway analysis showed that addition of NO chemically counteracted the OH sink created by alcohols like methanol, increasing the effectiveness of DME ignition.
Assessment, development and application of combustor aerothermal models
The gas turbine combustion system design and development effort is an engineering exercise to obtain an acceptable solution to the conflicting design trade-offs between: combustion efficiency, gaseous emissions, smoke, ignition, restart, lean blowout, burner exit temperature quality, structural durability, and life cycle cost. For many years, these combustor design trade-offs have been carried out with the help of fundamental reasoning and extensive component and bench testing, backed by empirical and experience correlations. Recent advances in the capability of computational fluid dynamics (CFD) codes have led to their application to complex three-dimensional flows such as those in the gas turbine combustor. A number of US. Government and industry sponsored programs have made significant contributions to the formulation, development, and verification of an analytical combustor design methodology which will better define the aerothermal loads in a combustor, and be a valuable tool for design of future combustion systems. The contributions made by NASA Hot Section Technology (HOST) sponsored Aerothermal Modeling and supporting programs are described in this paper.
Assessment, development, and application of combustor aerothermal models
The gas turbine combustion system design and development effort is an engineering exercise to obtain an acceptable solution to the conflicting design trade-offs between: combustion efficiency, gaseous emissions, smoke, ignition, restart, lean blowout, burner exit temperature quality, structural durability, and life cycle cost. For many years, these combustor design trade-offs have been carried out with the help of fundamental reasoning and extensive component and bench testing, backed by empirical and experience correlations. Recent advances in the capability of computational fluid dynamics (CFD) codes have led to their application to complex three-dimensional flows such as those in the gas turbine combustor. A number of U.S. Govern- ment and industry sponsored programs have made significant contributions to the formulation, development, and verification of an analytical combustor design methodology which will better define the aerothermal loads in a combustor, and be a valuable tool for design of future combustion systems. The contributions made by NASA Hot Section Technology (HOST) sponsored Aero- thermal Modeling and supporting programs are described in this paper
60 years of science in ICF: from conception to scientific breakeven on the National Ignition Facility
The recent achievements of a burning plasma, fusion ignition, and scientific energy gain with deuterium-tritium (DT) fuel at Lawrence Livermore National Laboratory’s National Ignition Facility (NIF) represents a major milestone in the development of inertial confinement fusion (ICF) and all of fusion research. In these experiments, fuel pressures well in excess of hundreds of GBars were achieved in the compressed fuel, and robust alpha heating of the fuel, far in excess of the energy provided by the implosion, were demonstrated for the first time. These achievements occurred 60 years after the inception of ICF and the first laser demonstration, and were made possible by more than five decades of research at laser facilities around the world. Advances in laser technology both in wavelength and precision, motivated by improved understanding of laser-plasma interaction physics and the demands of targets; improvements in target fabrication inspired by the need to control and minimize hydrodynamic instabilities in the implosion; and multi-dimensional simulations and diagnostics have been critical to this achievement. This paper will summarize the scientific and technical advances, the surprises, and the challenges that had to be overcome to achieve these goals.
The influence of thermochemistry on the reactivity of propane, the pentane isomers and $n$-heptane in the low temperature regime
In this study, the influence of thermochemistry on the reactivity of fuels at low temperatures (600–1000 K) is studied here. Specifically, the effect of different sets of thermochemistry on chemical model predictions is explored, where various sets are calculated at different levels of theory in addition to recently updated group additivity values. Experimentally measured ignition delay times for propane, the pentane isomers and n-heptane are simulated using NUIGMech1.2 and replacing the thermochemistry of the low-temperature species with the calculated values. For propane, three different thermochemistry sets were calculated, namely CCSD(T)-F12/TZ-F12//B2PLYP-D3/TZ//B2PLYP-D3/TZ (QM1), CCSD(T)-F12/TZ-F12//B2PLYP-D3/TZ//ωB97X-D/TZ (QM2) and B2PLYP-D3/TZ/ωB97X-D/6-31G*//ωB97X-D/6-31G* (QM3). The QM2 results provide parameters to optimize new group additivity (NGA) values which are used to calculate the fourth set of thermochemistry. The model predictions using these four sets are compared to those using NUIGMech1.2 for propane. As the QM1 and QM2 calculations are expensive, the thermochemistry calculated from the QM3 and NGA calculations are used in the pentane isomer and n-heptane models. For all of the models, it is found that the thermochemistry of the species involved in the low-temperature reaction sequence ($RH$, $\dot{R}$, $RO_2H$, $R\dot{O}_2$, $\dot{Q}OOH$ and $\dot{O}_2QOOH$ species) significantly affect fuel reactivity. The NGA values were developed based on all of these species except $\dot{O}_2QOOH$ radicals. The thermochemistry of $\dot{O}_2QOOH$ species cannot be accurately calculated with the NGA representations due to the importance of non-next-nearest neighbor interactions of –OOH substitution. Further development of the NGA method to capture such interactions is in progress. Overall, the model developed using the NGA thermochemistry shows better agreement with experimental data than the model using thermochemistry from affordable and prominent QM methods, such as QM3. Based on the results presented for propane, the pentane isomers and n-heptane, the thermochemistry calculated using the NGA method can be used to model the oxidation of higher order hydrocarbons at low temperatures.
Ta compressibility to 20+ Mbar
Developing techniques for experimentally constraining equation of state (EOS) models for important programmatic materials under extreme conditions is vital for advancing our modeling and predictive capabilities. Tantalum is a frequently used standard material for both calibration and testing, and this report describes our work to both measure Ta compressibility to very high pressures and densities using the Ramp Compression Equation of State platform on the National Ignition Facility (NIF). Using a series of seven shots, increasing in peak pressure with each shot, we have made absolute measurements of the compressibility of Ta along the ramp compression path up to 2.3 TPa. Previous experimental measurements constrained the cold compressibility up to ~400 GPa, and there is a spread in the EOS models above that pressure. To improve communication and collaboration between the experimental team and the EOS development group, these new data, along with other experimental and theoretical constraints, were used to develop a Ta equation of state table, M73000. This report first describes the experimental measurements made at the NIF, and then discusses the construction of the EOS model. The ramp compression data can be found in tabular form in Appendix A. Appendix B contains some additional experimental details. In Appendix C we include some additional details on the EOS modeling. At the end of this document, we have attached a detailed report on the NIF ramp compression platform itself and in the main text referenced specific sections for additional details.
Replicating HCCI-like autoignition behavior: What gasoline surrogate fidelity is needed?
This work seeks to characterize the fidelity needed in a gasoline surrogate with the intent to replicate the complex autoignition behavior exhibited within advanced combustion engines, and specifically Homogeneous Charge Compression Ignition (HCCI). A low-temperature gasoline combustion (LGTC) engine operating in HCCI mode and a rapid compression machine (RCM) are utilized to experimentally quantify fuel reactivity, through autoignition and preliminary heat release characteristics. Fuels considered include a research grade E10 U.S. gasoline (RD5-87), three multi-component surrogates (PACE-1, PACE-8, PACE-20), and a binary surrogate (PRF88.4). Each fuel was studied at lean/HCCI-like conditions covering a wide range of temperatures and pressures that are representative of naturally aspirated to high boost engine operation. Detailed chemical kinetic modeling is also undertaken using a recently updated gasoline surrogate kinetic model to simulate the RCM experiments and to provide chemical insight into surrogate-to-surrogate differences. The LGTC engine experiments demonstrate nearly identical reactivity between PACE-20 and RD5-87 across studied conditions, while faster phasing is seen for both PACE-1 and PACE-8 due to their stronger intermediate- and low-temperature heat release (ITHR/LTHR) at naturally aspirated and boosted conditions, respectively. The RCM experiments reveal typical low-temperature, negative temperature coefficient (NTC) and intermediate-temperature autoignition behaviors at all pressure conditions for RD5-87, which are qualitatively reproduced by all surrogates. Quantitative discrepancies in both autoignition and preliminary heat release are observed for all surrogates, while their ability to replicate RD5-87 autoignition behavior follows the order of PACE-20 > PACE-1 > PACE-8 > PRF88.4. Excellent mapping is obtained between the LGTC engine and the RCM, where the engine pressure-time trajectories can be characterized by the regimes represented by the RCM autoignition isopleths. The kinetic model performs commendably when simulating both autoignition and preliminary heat release of PACE-20, while typically overpredicting ignition delay times for PACE-1, PACE-8 and PRF88.4 at high-pressure and low-temperature/NTC conditions. Sensitivity and rate of production (ROP) analyses highlight surrogate-to-surrogate differences in the governing chemical kinetics where n-pentane initiates rapid OH branching at a faster rate and an earlier timing for PACE-20 than iso-pentane does for PACE-1 and PACE-8, making it computationally more reactive than the other surrogates. The current study highlights the need to include non-standardized properties, such as the lean/HCCI-like autoignition characteristics, in addition to ASTM properties (e.g., RON, MON) as metrics of fuel reactivity and targets to be matched when formulating high-fidelity surrogates that fully capture gasoline advanced combustion behavior such as HCCI-like autoignition.
From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstraction by $CH_3O\dot{O}$ radicals
Hydrogen atom abstraction by methyl peroxy ($CH_3O\dot{O}$) radicals can play an important role in gasoline/ethanol interacting chemistry for fuels that produce high concentrations of methyl radicals. Detailed kinetic reactions for hydrogen atom abstraction by $CH_3O\dot{O}$ radicals from the components of FGF-LLNL (a gasoline surrogate) including cyclopentane, toluene, 1-hexene, n -heptane, and isooctane have been systematically studied in this work. Here, the M06-2X/6-311 ++ G(d,p) level of theory was used to obtain the optimized structure and vibrational frequency for all stationary points and the low-frequency torsional modes. The 1-D hindered rotor treatment for low-frequency torsional modes was treated at M06-2X/6-31G level of theory. The UCCSD(T)-F12a/cc-pVDZ-F12 and QCISD(T)/CBS level of theory were used to calculate single point energies for all species. High pressure limiting rate constants for all hydrogen atom abstraction channels were performed using conventional transition state theory with unsymmetric tunneling corrections. Individual rate constants are reported in the temperature range from 298.15 to 2000 K. Our computed results show that the abstraction of allylic hydrogen atoms from 1-hexene is the fastest at low temperatures. When the temperature increases, the hydrogen atom abstraction reaction channel at the primary alkyl site gradually becomes dominant. Thermodynamics properties for all stable species and high-pressure limiting rate constants for each reaction pathway obtained in this work were incorporated into the latest gasoline surrogate/ethanol model to investigate the influence of the rate constants calculated here on model predicted ignition delay times.
The plasmatron: Advanced mode thermionic energy conversion
A theory of the plasmatron was developed. Also, a wide range of measurements were obtained with two versatile, research devices. To gain insight into plasmatron performance, the experimental results are compared with calculations based on the theoretical model of plasmatron operation. Results are presented which show that the plasma arc drop of the conventional arc (ignited) mode converter can be suppressed by use of an auxiliary ion source. The improved performance, however, is presently limited to low current densities because of voltage losses due to plasma resistance. This resistance loss could be suppressed by an increase in the plasma electron temperature or a decrease in spacing. Plasmatron performance characteristics for both argon and cesium are reported. The argon plasmatron has superior performance. Results are also presented for magnetic cutoff effects and for current distributing effects. These are shown to be important factors for the design of practical devices.
Design of a High-Pressure Fuel System for Use with Dimethyl Ether
The paper documents the modeling and experimental work on a common rail fuel injection system for Dimethyl Ether, a potential diesel substitute with a low carbon intensity signature. The DME fuel system is deployed on a light duty 2.2L compression ignition engine. The paper describes the injector optimization to shift to higher flows to account for the lower heating value and density of the DME when compared to diesel. The type of the injection system used for the DME application is an advanced rendering of the Common rail noted for a one-piece piston-needle injector construction and a solenoid driven spill valve featuring a pressure balanced poppet. A dedicated high-pressure fuel pump designed to pressurize DME is used. The design results in a fast acting open and close injection event, reduced leakage, with reduced cavitation in the fuel injector volume. Design parameters for system optimization included fill and spill orifices, needle lift, bias spring, and injector hole size. The design model provides good correlation of the instantaneous rates of injection with experiments across a wide range of pressure and injection timings. Proposed performance milestones for the design included similar DME injection duration to the diesel counterpart for same fuel energy injected into the cylinder to retain high engine cycle efficiency. Here, the dedicated DME design provided reduced hydraulic delays of 50%. Tests demonstrated sustained operation at pressures of 1000 bar, with capability to reach 1500bar. Durability tests showed no cavitation-deterioration over a 200-hour test cycle by means of spray imaging and hardware inspection.
NASA Enterprise Digital Transformation Initiative Strategic Framework & Implementation Approach
Since 1958, NASA has delivered its enduring bold purpose, characterized in the 2022 NASA Strategic Plan as a mission to discover, explore, innovate, and advance solutions to the problems of flight, within and outside the Earth’s atmosphere, for the benefit of humankind. The NASA Strategic Plan also recognizes that this mission will be delivered differently as it looks to a future marked by radical global change, which is in part being driven by digital advances. For this reason, in late 2020 NASA established an Enterprise Digital Transformation (DT) agency-level strategic initiative to accelerate and coordinate leveraging digital advances to transform the way the Agency works, the experience of its workforce and the agility of its workplace. This paper documents NASA’s DT strategic framework and associated implementation approach, with the DT strategic initiative serving to ignite, connect, integrate, and facilitate DT progress across a federated organizational operating model.
Numerical Investigation of a Central Fuel Property Hypothesis Under Boosted Spark-Ignition Conditions
In the present work, a central fuel property hypothesis (CFPH), which states that fuel properties are sufficient to provide an indication of a fuel’s performance irrespective of its chemical composition, was numerically investigated. In particular, the objective of the study was to determine whether Research Octane Number (RON) and Motor Octane Number (MON), as fuel properties, are sufficient to describe a fuel’s knock-limited performance under boosted spark-ignition (SI) conditions within the framework of CFPH. To this end, four TPRF-bioblendstock surrogates having different compositions but matched RON (=98) and MON (=90), were first generated using a non-linear regression model based on artificial neural network (ANN). Additionally, three unconventional bioblendstocks were included in the analysis: di-isobutylene (DIB), isobutanol, and Anisole. Skeletal reaction mechanisms were generated for the TPRF-DIB, TPRF-isobutanol, and TPRF-anisole blends from a detailed kinetic mechanism. Thereafter, numerical simulations were performed for the fuel surrogates using the skeletal mechanisms and a virtual cooperative fuel research (CFR) engine model, under a representative boosted operating condition. In the computational fluid dynamics (CFD) model, the G-equation approach was employed to track the turbulent flame front and the well-stirred reactor model combined with the multi-zone binning strategy was used to capture auto-ignition in the end-gas. In addition, laminar flame speed (LFS) was tabulated for each blend as a function of pressure, temperature, and equivalence ratio a priori, and the lookup tables were used to prescribe laminar flame speed as an input to the G-equation model. Parametric spark timing sweeps were performed for each fuel blend to determine the corresponding knock-limited spark advance (KLSA) and 50% burn point (CA50) at the respective KLSA timing. It was observed that despite same RON, MON, and engine operating conditions, the TPRF-anisole blend exhibited markedly different knock-limited performance from the other three blends. This deviation from the octane index (OI) expectation was shown to be caused by differences in laminar flame speed. However, it was found that relatively large fuel-specific differences in LFS (>20%) would have to be present to cause any appreciable deviation from the OI framework. Otherwise, RON and MON would still be robust enough to predict a fuel’s knock-limited performance.
Numerical Modeling and Testing of an Inductively-Driven and High-Energy Pulsed Plasma Thrusters
Pulsed Plasma Thrusters (PPTs) are advanced electric space propulsion devices that are characterized by simplicity and robustness. They suffer, however, from low thrust efficiencies. This summer, two approaches to improve the thrust efficiency of PPTs will be investigated through both numerical modeling and experimental testing. The first approach, an inductively-driven PPT, uses a double-ignition circuit to fire two PPTs in succession. This effectively changes the PPTs configuration from an LRC circuit to an LR circuit. The LR circuit is expected to provide better impedance matching and improving the efficiency of the energy transfer to the plasma. An added benefit of the LR circuit is an exponential decay of the current, whereas a traditional PPT s under damped LRC circuit experiences the characteristic "ringing" of its current. The exponential decay may provide improved lifetime and sustained electromagnetic acceleration. The second approach, a high-energy PPT, is a traditional PPT with a variable size capacitor bank. This PPT will be simulated and tested at energy levels between 100 and 450 joules in order to investigate the relationship between efficiency and energy level. Arbitrary Coordinate Hydromagnetic (MACH2) code is used. The MACH2 code, designed by the Center for Plasma Theory and Computation at the Air Force Research Laboratory, has been used to gain insight into a variety of plasma problems, including electric plasma thrusters. The goals for this summer include numerical predictions of performance for both the inductively-driven PPT and high-energy PFT, experimental validation of the numerical models, and numerical optimization of the designs. These goals will be met through numerical and experimental investigation of the PPTs current waveforms, mass loss (or ablation), and impulse bit characteristics.
Influence of functional groups on low-temperature combustion chemistry of biofuels
Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to produce a diverse array of advanced biofuels with complex molecular structure and functional groups. In order to integrate biofuels into existing combustion systems, and to optimize the design of next-generation combustion systems, understanding connections between molecular structure and ignition at low-temperature conditions (< 1000 K) remains a priority that is addressed in part using chemical kinetics modeling. The development of predictive models relies on detailed information, derived from experimental and theoretical studies, on molecular structure and chemical reactivity, both of which influence the balance of chain reactions that occur during combustion – propagation, termination, and branching. In broad context, three main categories of reactions affect ignition behavior: (i) initiation reactions that generate a distribution of organic radicals, ; (ii) competing unimolecular decomposition of and bimolecular reaction of with O2; (iii) decomposition mechanisms of peroxy radical adducts (RO), including isomerization via RO ⇌ OOH. Furthermore, all three categories are influenced by functional groups in different ways, which causes a shift in the balance of chain reactions that unfold over complex temperature- and pressure-dependent mechanisms.