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DOE OSTI2021

Fuel Stratification Effects on Gasoline Compression Ignition with a Regular-Grade Gasoline on a Single-Cylinder Medium-Duty Diesel Engine at Low Load

Prior research studies have investigated a wide variety of gasoline compression ignition (GCI) injection strategies and the resulting fuel stratification levels to maintain control over the combustion phasing, duration, and heat release rate. Previous GCI research at the US Department of Energy’s Oak Ridge National Laboratory has shown that for a combustion mode with a low degree of fuel stratification, called “partial fuel stratification” (PFS), gasoline range fuels with anti-knock index values in the range of regular-grade gasoline (~87 anti-knock index or higher) provides very little controllability over the timing of combustion without significant boost pressures. On the contrary, heavy fuel stratification (HFS) provides control over combustion phasing but has challenges achieving low temperature combustion operation, which has the benefits of low NOX and soot emissions, because of the air handling burdens associated with the required high exhaust gas recirculation rates. Furthermore, this work investigates HFS and PFS combustion, efficiency, and emissions performance on a single-cylinder, medium-duty engine with a regular-grade gasoline (91 research octane number) at 1,200 rpm, 4.3 bar, and 3.0 nominal gross indicated mean effective pressure operating points with boost levels similar to those in a medium-duty diesel application. Authority of combustion phasing with main injection timing sweeps for HFS and second injection timing sweeps and fuel split sweeps for PFS are shown. In addition, this work is discussed in the context of previous findings with a light-duty diesel platform, and next steps and future direction for this work are presented.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Rapid Identification of Synthetic Routes to Functional Metastable Phases Using X-ray Probed Laser Anneal Mapping (XPLAM) Time-Temperature Quench Maps

Many material systems have known or predicted functional phases that are metastable at standard temperature and pressure. While substantial advances have been made in the high-throughput and combinatorial synthesis of materials with a range of stoichiometries, investigation of thermal processing remains largely the domain of iterative uniform anneals or static gradients. Here we develop X-ray probed laser anneal mapping (XPLAM), a high throughput technique coupling spatially resolved X-ray diffraction with microsecond to millisecond laser gradient anneals to produce temperature–dwell–transformation (TDT) diagrams of the phase as a function of quench time and temperature. In addition to showing regimes where specific metastable phases form preferentially, TDT diagrams provide insight into the submillisecond kinetics of solid–solid phase transitions. This is a unique tool for mapping reaction pathways for metastable phases. As a first demonstration of XPLAM, we study Bi2O3, which has a rich set of polytypes, including the d-phase with an exceptionally high oxygen ion conductivity. We demonstrate the first annealing-driven synthesis of room temperature d-Bi2O3. We expect XPLAM to prove a powerful technique for rapid identification of synthetic routes to metastable phases and to generate the exhaustive data sets required for machine learning-guided exploration of materials processing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High Compression in Palladium Alloy Metal Foil Pumps

Metal foil pumps (MFPs) are key components in the direct internal recycling inner fuel cycle loop for the recovery of hydrogen isotopes from deuterium-tritium fusion exhaust. Operating under vacuum conditions, they utilize superthermal hydrogen as the feed gas in a process called superpermeation. A notable feature of MFPs is their ability to pump against a pressure gradient. This study examines the compression capabilities of PdAg and PdCu MFPs at low temperatures with a constant feed pressure of 10 Pa. At 75°C, compression ratios exceeding 200 were readily achieved, with downstream pressures exceeding 4500 Pa using PdCu. For both alloys, net fluxes decreased by only ~15% at downstream pressures of 1000 Pa, which offers potential simplifications for the downstream pump train. Performance declined markedly when the temperature was elevated to 200°C. Pump curves were constructed and advocated as the most appropriate manner to assess MFP performance. Separate pressure-driven-permeation experiments at relevant conditions were conducted, providing a direct measurement of the hydrogen dissociation constant $k$ d , which was found to be in good agreement with the previous literature. Further, these measurements were used to predict pump curves and maximum compression ratios by balancing superpermeation with pressure-driven permeation, achieving excellent agreement with experiment. Last, experiments using asymmetric MFPs revealed the detrimental impact that surface impurities have on performance in this system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Three-Dimensional CFD Investigation of Pre-Spark Heat Release in a Boosted SI Engine

Low-temperature heat release (LTHR) in spark-ignited internal combustion engines is a critical step toward the occurrence of auto-ignition, which can lead to an undesirable phenomenon known as engine knock. As such, correct predictions of LTHR are of utmost importance to improve the understanding of knock and enable techniques aimed at controlling it. While LTHR is typically obscured by the deflagration following the spark ignition, extremely late ignition timings can lead to LTHR occurrence prior to the spark, i.e., pre-spark heat release (PSHR). In this research, PSHR in a boosted direct-injection SI engine was numerically investigated using three-dimensional computational fluid dynamics (CFD). A hybrid approach was used, based on the G-equation model for representing the turbulent flame front and the multi-zone well-stirred reactor model for tracking the chemical reactions within the unburnt region. A recently developed best practice was also employed which keeps the well-stirred reactor model active throughout the entire simulation. This allowed for correct predictions of the previous cycle trapped residuals which have a considerable effect on the onset of LTHR. Multi-cycle simulations were conducted using Co-Optima alkylate and E30 fuels. The predicted in-cylinder pressure and heat release rate agreed well with the experimental data and served as validation for the CFD model. Following the initial validation, the dynamics of PSHR was discussed and a series of parameters of interest were assessed. First, the effect of exhaust valve temperature was investigated, qualitatively highlighting the importance of boundary conditions uncertainty. Further analyses were carried out on the effects of fuel properties, including laminar flame speed (LFS) and heat of vaporization (HOV). The results indicate that PSHR phasing is slightly advanced with lower LFS as more trapped unburnt fuel is made available for the next cycle. A similar trend was observed with lower HOV as less intense spray cooling led to higher mixture temperatures, i.e., higher mixture reactivity. Finally, a comparison of Co-Optima alkylate and E30 fuels was made using the pressure-temperature trajectory framework. It was shown that the differences between Co-Optima alkylate and E30 in PSHR tendency are correlated with both HOV and chemical effects.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Near-Zero Power MOF-Based Sensors for NO 2 Detection

Detection and capture of toxic nitrogen oxides (NO x ) is important for emissions control of exhaust gases and general public health. The ability to directly electrically detect trace (0.5–5 ppm) NO 2 by a metal–organic framework (MOF)-74-based sensor at relatively low temperatures (50 °C) is demonstrated via changes in electrical properties of M-MOF-74, M = Co, Mg, Ni. The magnitude of the change is ordered Ni > Co > Mg and explained by each variant's NO 2 adsorption capacity and specific chemical interaction. Ni-MOF-74 provides the highest sensitivity to NO 2 ; a 725× decrease in resistance at 5 ppm NO2 and detection limit <0.5 ppm, levels relevant for industry and public health. Furthermore, the Ni-MOF-74-based sensor is selective to NO 2 over N 2 , SO 2 , and air. Linking this fundamental research with future technologies, the high impedance of MOF-74 enables applications requiring a near-zero power sensor or dosimeter, with the active material drawing <15 pW for a macroscale device 35 mm 2 with 0.8 mg MOF-74. Finally, this represents a 10 4 –10 6 × decrease in power consumption compared to other MOF sensors and demonstrates the potential for MOFs as active components for long-lived, near-zero power chemical sensors in smart industrial systems and the internet of things.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Performance of direct injected propane and gasoline in a high stroke-to-bore ratio SI engine: Pathways to diesel efficiency parity with ultra low soot

This work explores pathways to achieve diesel-like, high-efficiency combustion with stoichiometric 3-way catalyst compatible combustion in a single-cylinder spark ignition (SI) research engine. A unique high stroke-to-bore engine design (1.5:1) with cooled exhaust gas recirculation (EGR) and high compression ratio ( r c ) was used to improve engine efficiency by up to 30% compared with a production turbocharged gasoline direct injection spark ignition engine. Engine experiments were conducted with both 91 RON E10 gasoline and liquified petroleum gas (LPG) (i.e. autogas) and were compared to legacy gasoline data on the production engine. Geometric compression ratio ( r c ) of 13.3:1 was used for both fuels with additional experiments at 16.8:1 for LPG only. Measurements of exhaust soot particle size and number concentrations were made with both fuels. Significant reduction in soot particles across the whole particle size range were achieved with LPG due to the elimination of in-cylinder liquid films. The effects of EGR, late intake valve closing (IVC) and fuel characteristics were investigated through their effects on efficiency, combustion stability and soot production. Results of 47% gross thermal efficiency, and 45% net thermal efficiency at stoichiometric engine operation, at up to 17 bar IMEP and 2000 r/min with 16.8:1 r c were achieved with LPG. Estimated brake efficiency values were compared to a contemporary medium duty diesel engine illustrating the benefits of the chosen path for achieving diesel efficiency parity.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Complete Evaluation on Advanced Reactor Machine Learning Subversion Attacks (Final)

Navigating through the world of Artificial Intelligence (AI) in nuclear reactors and their Instrumentation and Control (I&C) systems demands a careful, deliberate journey. AI’s capability to manage massive datasets and streamline control systems has indeed carved out a significant role in various sectors, including nuclear energy. However, while AI, and particularly Large Language Models (LLMs), bring a lot to the table in terms of operational efficiency and anomaly detection, they also expose the sector to a new breed of cybersecurity threats, like Inference Attacks, Adversarial Attacks, and Trojan Attacks. This guide is designed to be a straightforward manual, diving deep into the intertwining worlds of AI and cybersecurity within nuclear reactors, and tailoring insights for three crucial audiences: I&C Vendors/Developers, Nuclear Regulators, and Nuclear Reactor Operators and Cyber Defense Teams. (1) Section 2, directed at I&C Vendors/Developers, will provide a clear and focused look at several cybersecurity attacks, offering practical recommendations and detailed scenarios related to AI cybersecurity. This section isn’t just about identifying problems but also about giving solid, usable solutions. (2) Section 3, meant for Nuclear Regulators, gets straight to the point about regulations, policy suggestions, and guidelines that are needed to lay down a robust, secure, and ethical foundation for the application of AI in nuclear operations. The focus is on making sure that everything adheres to international standards and laws while being practicable and clear-cut. (3) Section 4, aimed at Nuclear Reactor Operators and Cyber Defense Teams, offers an exhaustive exploration and technical reports, with clear recommendations and scenario analyses vital to protect operational environments and guarantee the secure application of AI in nuclear reactor operations. The goal is simple: as we step into an era where AI becomes a fundamental element of our technological and energy infrastructures, this guide is here to act as a clear, direct handbook, ensuring that AI is implemented within the nuclear sector in a manner that is secure, responsible, and practical. It’s about striking a balance – optimizing the undeniable benefits offered by AI while securing and shielding against potential cyber threats as we move through this new and complex landscape.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Long-Term Corrosion Studies Of Pine Derived Bio-Oil And Blends With Heavy Fuel Oil

Biomass derived liquid fuels offer a means to reduce greenhouse gas emissions compared to those produced by combustion of petroleum derived liquid fuels. However, the corrosivity of bio-oils toward the less expensive structural materials creates a material selection problem for designers of storage tanks and combustion systems. Samples of candidate structural materials are being exposed for thousands of hours in multiple fast pyrolysis bio-oils and conditions to evaluate the corrosion resistance of these materials. One method to mitigate the corrosivity of bio-oils and speed their adoption, while also decreasing the pollution issues associated with low quality petroleum derived fuels, is to utilize blends of bio-oil and heavy fuel oil in engines currently solely burning a petroleum-based fuel. In addition to the corrosion studies conducted in 100% bio-oil, studies were also conducted with blends of the fast pyrolysis bio-oil produced from pine tree components with a heavy fuel oil that is used in ocean-going ships. This bio-oil had a very high carboxylic acid content which made it very corrosive to carbon and 2¼ Cr-1 Mo steel and even 409 stainless steel. The heavy fuel oil was not corrosive to carbon steel, but its sulfur content makes it a significant pollution producer and particularly undesirable for use near coastlines. Corrosion tests were conducted with the individual components and with various blends of the two liquid fuels. Studies showed a significantly lower corrosivity of the blends than would be projected assuming linear mixing behavior. Adoption of such blends holds the potential to reduce production of sulfur-containing exhaust gases as well as carbon dioxide from non-renewable fuels.

Keiser, Jim↗

DOE OSTI2020

Long-Term Corrosion Studies of Pine Derived Bio-Oil and Blends with Heavy Fuel Oil

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Breakup dynamics in a pressure-swirl injector for urea-water solution applications: A computational study

The co-optimization of in-cylinder combustion and after-treatment technology has become a major aspect in engine design and development, with the goal of meeting the increasingly restrictive emission regulations in the transportation industry. Selective Catalytic Reduction is a robust technology to control the emission of NO x , and the injection of urea in water solution is the exhaust tailpipe is a key aspect of its operation. The proposed work uses high-fidelity Computational Fluid Dynamics to characterize the atomization dynamics of the liquid jet in relevant cross-flow conditions. The study focuses on a commercial low-pressure (9 bar) pressure-swirl injector which is characterized in its internal geometry through high-resolution X-ray micro-computational tomography. The internal two-phase flow has been modeled according to the volume-of-fluid approach in a large eddy simulation framework and validated against near-nozzle X-ray radiography measurement. Moreover, characterizing the breakup dynamics for the swirling hollow cone formation, and assessing the influence of the cross-flow in the breakup dynamics was completed. The results have been reported proposing Re-Oh maps and probability density functions of the spray kinematics. Higher cross-flow momentum generates an increase in the jet intact length and a reduction of the liquid droplet diameters. The axial momentum of the jet is affected by the cross-flow already in the near-nozzle region, determining a relevant deviation of the spray velocities. In conclusion, this work aims to inform the initialization of Eulerian-Lagrangian spray models through the assignment of droplet kinematics and static one-way coupling between volume-of-fluid results and Lagrangian spray parcels, to be used for system-size domain simulations.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Hindsight logging for model training

In modern Machine Learning, model training is an iterative, experimental process that can consume enormous computation resources and developer time. To aid in that process, experienced model developers log and visualize program variables during training runs. Exhaustive logging of all variables is infeasible, so developers are left to choose between slowing down training via extensive conservative logging, or letting training run fast via minimalist optimistic logging that may omit key information. As a compromise, optimistic logging can be accompanied by program checkpoints; this allows developers to add log statements post-hoc, and "replay" desired log statements from checkpoint---a process we refer to as hindsight logging. Unfortunately, hindsight logging raises tricky problems in data management and software engineering. Done poorly, hindsight logging can waste resources and generate technical debt embodied in multiple variants of training code. In this paper, we present methodologies for efficient and effective logging practices for model training, with a focus on techniques for hindsight logging. Our goal is for experienced model developers to learn and adopt these practices. To make this easier, we provide an open-source suite of tools for Fast Low-Overhead Recovery (flor) that embodies our design across three tasks: (i) efficient background logging in Python, (ii) adaptive periodic checkpointing, and (iii) an instrumentation library that codifies hindsight logging for efficient and automatic record-replay of model-training. Model developers can use each flor tool separately as they see fit, or they can use flor in hands-free mode, entrusting it to instrument their code end-to-end for efficient record-replay. Our solutions leverage techniques from physiological transaction logs and recovery in database systems. Evaluations on modern ML benchmarks demonstrate that flor can produce fast checkpointing with small user-specifiable overheads (e.g. 7%), and still provide hindsight log replay times orders of magnitude faster than restarting training from scratch.

Computer Science↗

DOE OSTI2021

Methane Exhaust Measurements at Gathering Compressor Stations in the United States

Unburned methane entrained in exhaust from natural gas-fired compressor engines (“combustion slip”) can account for a substantial portion of station-level methane emissions. A novel in-stack, tracer gas method was coupled with Fourier transform infrared (FTIR) species measurements to quantify combustion slip from natural gas compressor engines at 67 gathering and boosting stations owned or managed by nine “study partner” operators in 11 U.S. states. The mean methane emission rate from 63 four-stroke, lean-burn (4SLB) compressor engines was 5.62 kg/h (95% CI = 5.15–6.17 kg/h) and ranged from 0.3 to 12.6 kg/h. The mean methane emission rate from 39 fourstroke, rich-burn (4SRB) compressor engines was 0.40 kg/h (95% CI = 0.37– 0.42 kg/h) and ranged from 0.01 to 4.5 kg/h. Study results for 4SLB engines were lower than both the U.S. EPA compilation of air pollutant emission factors (AP-42) and Inventory of U.S. Greenhouse Gas Emissions and Sinks (GHGI) by 8 and 9%, respectively. Study results for 4SRB engines were 43% of the AP-42 emission factor and 8% of the GHGI emission factor, the latter of which does not distinguish between engine types. Total annual combustion slip from the U.S. natural gas gathering and boosting sector was modeled using measured emission rates and compressor unit counts from the U.S. EPA Greenhouse Gas Reporting Program. Modeled results [328 Gg/y (95% CI = 235–436 Gg/y) of unburned methane] would account for 24% (95% CI = 17–31%) of the 1391 Gg of methane emissions for “Gathering and Boosting Stations”, or 6% of the net emissions for “Natural Gas Systems” (5598 Gg) as reported in the 2020 U.S. EPA GHGI. In conclusion, gathering and boosting combustion slip emissions reported in the 2020 GHGI (374 Gg) fall within the uncertainty of this model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Experimental study of airpath electrification in an opposed-piston two stroke (OP2S) engine architecture

The opposed-piston two stroke (OP2S) engine shows potential as an alternative engine architecture to the conventional four stroke engine due to its high-power density, thermal efficiency, and versatile airpath management system. Since the pistons of a two-stroke engine do not pump the air into and out of the cylinder like in a four-stroke engine, the selection of the air induction devices and airpath actuators becomes critical to optimize engine performance. Both the pumping losses and the in-cylinder combustion process can be affected by the scavenging process in a two-stroke engine. Therefore, this study compares two different airpath configurations for the same family of OP2S engines and investigates performance metrics like scavenging control, pumping work, net indicated and brake efficiencies, and engine-out emissions associated with each airpath. Data was collected on a 3.2 L, two-cylinder OP2S engine with an electrically assisted turbocharger (EAT) and a 4.9 L displacement, three-cylinder engine with a variable geometry turbocharger (VGT) and a supercharger. The experiments consisted of speed and load sweeps for both engines at the same operating conditions to compare scavenge control in both architectures. For the three-cylinder layout, the SE sweep range was much higher, and the intake pressure could be independently varied with air flowrate, thus providing more flexibility for scavenging control. The supercharger and the VGT usage was optimized based on its efficiency map and thus, this layout had lower pumping losses compared to the EAT. The two-cylinder engine had a higher overall SE as compared to the three-cylinder engine, but the intake pressure and air flowrate could not be decoupled, leading to over scavenging and increased short circuiting of fresh charge into the exhaust.

Bhatt, Ankur [Clemson University, Clemson, SC, USA↗

DOE OSTI2024

Conductive surface states and Kondo exhaustion in insulating YbIr 3 Si 7

The interplay of Kondo screening and magnetic ordering in strongly correlated materials containing local moments is a subtle problem. Usually the number of conduction electrons per unit cell matches or exceeds the number of moments, and a Kondo-screened heavy Fermi liquid develops at low temperatures. Changing the pressure, magnetic field, or chemical doping can displace this heavy Fermi liquid in favor of a magnetically ordered state. Alternatively, Kondo singlet formation can be suppressed when the number of conduction electrons is small compared to the number of magnetic moments, known as the Kondo exhaustion scenario. Furthermore we report the discovery of such an “exhausted” Kondo lattice material, YbIr 3 Si 7 , where the bulk electrical conductivity tends to zero in the antiferromagnetic state below the Néel temperature T N = 4.1 K, as all the free carriers are consumed in the formation of Kondo singlets. By contrast, the surface is conducting, as the Yb 3+ ions relax into larger nonmagnetic Yb 2+ in the presence of reduced chemical pressure, which shifts the chemical potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Dilute Combustion Control Using Spiking Neural Networks

Dilute combustion with exhaust gas recirculation (EGR) in spark-ignition engines presents a cost-effective method for achieving higher levels of engine efficiency. At high levels of EGR, however, cycle-to-cycle variability (CCV) of the combustion process is exacerbated by sporadic occurrences of misfires and partial burns. Previous studies have shown that temporal deterministic patterns emerge at such conditions and certain combustion cycles have a significant influence over future events. Due to the complexity of the combustion process and the nature of CCV, harnessing all the deterministic information for control purposes has remained challenging even with physics based 0-D, 1-D, and high-fidelity computational fluid dynamics (CFD) models. In this study, we present a data-driven approach to optimize the combustion process by controlling CCV adjusting the cycle-to-cycle fuel injection quantity. Readily available data from in-cylinder pressure was used to train a spiking neural network (SNN) which learns the optimal way to manage fuel injection in order to reduce CCV while maintaining acceptable levels of fuel consumption. SNNs are particularly well suited for powertrain control applications due to their ability to be deployed on FPGA-based neuromorphic hardware which are small, inexpensive, and have a low power demand. The high-performance computing (HPC) resources of Oak Ridge National Laboratory were used to run an evolutionary-based training approach for choosing the best SNN configuration that minimizes the size of the network while achieving the desired goal. The neuromorphic hardware with the optimized SNN deployed was connected to the rapid prototyping engine control system for real-time control implementation and tested on a single cylinder version of a GM LNF 4-cylinder engine. The results show a significant reduction of CCV with a small percentage of additional fuel used to stabilize the charge.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Low Temperature Activation of Methane on Metal-Oxides and Complex Interfaces: Insights from Surface Science

The abundance of inexpensive, natural gas has transformed the energy landscape, whereby revealing new possibilities for sustainable chemical technologies or impacting those that have relied on traditional fossil fuels. The primary component, methane, is underutilized and wastefully exhausted, leading to anthropogenic global warming. Historically, the manipulation of methane remained “ clavis aurea ,” an insurmountable yet rewarding challenge and thus the focus of intense research. This is primarily due to an inability to dissociate C–H bonds in methane selectively, which requires a high energy penalty and is an essential prerequisite for the direct conversion of methane into a large set of value-added products. The discovery of such processes would promise an energy gainful use of natural gas benefiting several essential chemical processes associated with C1 chemistry. This first C–H bond dissociation step of the methane molecule appears in numerous catalytic mechanisms as the rate-determining step or most essential barrier sequence for all subsequent steps that follow in the production of C–C, C–O, or C x –H y –O z bonds found in value added products. A main goal is to catalytically reduce the energy barrier for the first C–H bond dissociation to be able to achieve the activation of methane at low or moderate temperatures. As such there is great value in understanding the fundamental nature of the active sites responsible for bond breaking or formation and thus be able to facilitate better control of this chemistry, leading to the development of new technologies for fuel production and chemical conversion. Surface science studies offer enhanced perspectives for a careful manipulation of bonds over the last layer atoms of catalyst surfaces, an essential factor for the design of atomically precise catalysts and unravelling of the reaction mechanism. With the advent of new surface imaging, spectroscopy, and in situ tools, it has been possible to decipher the surface chemistry of complex materials systems and further our understanding of atomic active sites on the surfaces of metals, oxides, and carbides or metal–oxide and metal–carbide interfaces. The once considered near impossible step of C–H bond activation is now observed at low temperatures with high propensity over a collection of oxide, metal–oxide, and metal–carbide systems in a conventional or inverse configuration (oxide or carbide on metal). The enabling of C–H activation at low temperature has opened interesting possibilities for the specific production of chemicals such as methanol directly from methane, a step toward facile synthesis of liquid fuels. We highlight the most recent of these results and present the key aspects of active site configurations engineered from surface science studies which enable such a simple reactive event through careful manipulation of the last surface layer of atoms found in the catalyst structure. New concepts which help in the activation and conversion of methane are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Impact of Selected High-Performance Fuel Blends on Three-Way Catalyst Light Off under Synthetic Spark-Ignition Engine-Exhaust Conditions

The U.S. Department of Energy funded Co-Optimization of Fuels and Engines initiative aims to simultaneously develop advanced engines along with high-performance fuels to reduce petroleum consumption. The engine exhaust of spark-ignited light-duty vehicles contains pollutants such as nitrogen oxides, carbon monoxide (CO), and non-methane organic gases. When operated above their “light-off” temperature, three-way catalysts (TWCs) efficiently control the emissions of these pollutants from the vehicle exhaust. However, below the catalyst light-off temperature, during cold start, the TWCs are not effective. Thus, the stringent environmental regulations necessitate cold-start compliance of advanced engines operating on novel fuels for commercialization. Exhaust composition strongly impacts the effectiveness of TWCs. Hence, ensuring that the high-performance fuels under consideration do not have detrimental effects on current emissions control technology is necessary. To mitigate cold-start emissions, a low light-off temperature of the fuel on the TWC is desirable. As real-world fuels are multicomponent blends, we conducted investigations into the light-off behavior of representative fuel mixtures on a three-mode redox-aged commercial TWC under synthetic engine-exhaust conditions. The high-performance fuels in this study included 10–30% volumetric levels of ethanol, isobutanol, diisobutylene, and an aromatic mixture. Each of these high-performance fuel components was mixed into a gasoline surrogate blendstock for oxygenate blending (BOB). Our results showed that aromatics and alkenes in the surrogate BOB inhibit low-temperature reactivity of alkanes, alcohols, and CO on the TWC and dominate the blend light-off behavior. All the high-performance fuel blends had a very similar light-off behavior to the surrogate gasoline BOB, indicating that blending up to 30% (by vol.) of high-performance blendstocks in a gasoline base fuel can potentially reduce greenhouse gas emissions through improved engine efficiency and petroleum displacement without jeopardizing the ability to meet emissions regulations. While some high-performance blendstocks demonstrated lower light-off temperatures than a surrogate gasoline blend, taking advantage of the higher catalytic reactivity of these blendstocks to reduce cold-start emissions would require reducing the aromatic content in petroleum-based market fuels.

33 ADVANCED PROPULSION SYSTEMS↗