Optimization of fuel formulation using adaptive learning and artificial intelligence
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Computer science, Energy - Synthetic fuels, Energy↗
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Energy storage using high pressure electrolysis and methods for reconversion
Theoretical and experimental studies on high pressure electrolysis producing hydrogen and oxygen for energy storage and reconversion are reported. Moderate temperature, high pressure hydrogen/oxygen fuel cells with nickel electrodes are investigated for effects of pressure, temperature, and membrane porosity. Test results from an aphodid burner turbine generator combination obtained 40 percent kilowatt hours out of the fuel cell divided by kilowatt hours into the electrolyzer. It is concluded that high pressure hydrogenation of organic materials can be used to synthesize hydrozenes and methanes for making synthetic vehicular fuels.
Hughes, W. L.↗
Rapid Assessment of Autoignition Propensity in Novel Fuels and Blends
We developed a computational strategy to correlate bulk combustion metrics of novel fuels and blends in the low-temperature autoignition regime with measurements of key combustion intermediates in a small-volume, dilute, high-pressure reactor. We used neural net analysis of a large simulation dataset to obtain an approximate correlation and proposed experimental and computational steps needed to refine such a predictive correlation. We also designed and constructed a high-pressure laboratory apparatus to conduct the proposed measurements and demonstrated its performance on three canonical fuels: n-heptane, i-octane, and dimethyl ether.
10 SYNTHETIC FUELS↗
Room Temperature Electrochemical Upgrading of Methane to Oxygenate Fuels
The overall objective of this project is to discover the nature of the electrochemically active sites and to uncover the mechanisms for the electrocatalytic transformation of small organic molecules to oxygenate products such as methanol, formaldehyde, carbon monoxide and ethylene. Among the feedstocks of interest in this study were: methane, carbon dioxide, and acetic acid. Methane is an incredibly attractive potential feedstock because of the recent discovery of large shale deposits; carbon dioxide is potentially a very available feedstock from carbon capture technologies; acetic acid (as well as CH4 and CO2 and ethanol) has potential as a bio-derived feedstock. This report summarizes the major results to date regarding the electrochemical transformation of CH4, CO2 and acetic acid to chemicals and fuels – with a primary focus on methane. It should be noted that this was a grant that was transferred to the University of South Carolina following the PI’s move from the University of Connecticut. Therefore, this report – as a summary document – contains the results over the entire duration of the project. In addition to the primary objective, the work in this project has led to synergistic discoveries that are advantageous to other fields including: catalyst layer deposition, anion exchange membrane fuel cells, CO2 capture and li-ion batteries. Those are very briefly discussed as well.
03 NATURAL GAS↗
Novel Microbial Routes to Synthesize Industrially Significant Precursor Compounds
Ethylene is the most widely employed organic precursor compound in industry. The potential to impact ethylene formation via recently discovered microbial processes is tenable using plentiful CO2 feedstocks. The overall long-term objective of this project was to develop an industrially compatible microbial process to synthesize ethylene in high yields. The key objective of this project was to fully define and initially characterized a recently discovered and genetically regulated anaerobic pathway to produce high levels of ethylene called the Dihydroxyacetone Phosphate - Ethylene Pathway in phototrophic bacteria. This was addressed through the following specific aims: 1. Fully probe the catalytic potential of all enzymes of the DHAP ethylene pathway and determine the regulatory mechanism of DHAP-ethylene pathway gene expression. 2. Discover effective and active ethylene enzymes encoded in cultured and uncultured organisms from anoxic environments. 3.Model the thermodynamics and kinetics of ethylene synthetic pathways to guide engineering efforts in integrating best performing DHAP-ethylene pathway enzymes into model bacteria chassis for enhance ethylene yields. Through this project we discovered the initially missing genetic and enzyme component of the DHAP-ethylene pathway that directly synthesized ethylene and other important industrial compounds like methane and ethane from specific substrates. We uncovered and partially characterized a nitrogenase-like reductase that functions in DHAP-ethylene pathway specifically and in methionine synthesis in general. This nitrogenase-like system is called the Methylthio-Alkane Reductase (MAR) for its ability to cleave volatile organic sulfur compounds into methanethiol (CH3-SH) for methionine synthesis and a hydrocarbon byproduct. Key to the DHAP-ethylene pathway, MAR is the essential enzyme that cleaves 2-methylthioethanol (CH3-S-CH2-CH2-OH) into ethylene. Coordinately, we uncovered that the MAR genes and genes associated with conversion of methanethiol (CH3-SH) to methionine are under genetic control of a LysR Type Transcriptional Regulator called SalR, whose activity is dependent upon the amount of sulfate available to the cell. When sulfate as the preferred sulfur source for cell growth drops below 200 micromolar, SalR become active for expressing the MAR and methionine biosynthesis genes to enable the cell to grow from volatile organic sulfur compounds and make ethylene. Metabolic thermos-kinetic modeling revealed that these MAR reactions for ethylene and other hydrocarbon production are highly thermodynamically favorable and are one of the largest driving forces for ethylene production by the DHAP-ethylene pathway for high ethylene yields. Modeling also indicated that a key aldolase and to a lesser extent an isomerase of the DHAP-ethylene pathway for production of the ethylene precursor, 2-methylthioethanol, also would increase ethylene yields. Through metagenomic mining and gene synthesis by the JGI DNA synthesis program, over 500 aldolase and isomerase homologs were synthesized and screened. From this, variants were uncovered with substantially higher activity that increased ethylene yields 5-fold via the aldolase reaction and 1.5-fold via the isomerase reaction. Each of these elements that increase ethylene production were integrated together via plasmid under appropriate gene promoter elements in the phototrophic bacterium, Rhodospirillum rubrum, resulting in at least 3 orders of magnitude increase in ethylene yield from carbon dioxide feedstock.
10 SYNTHETIC FUELS↗
Hybrid Ceramic-CMC Vane with EBC for Future Coal Derived Syngas Fired 65% Efficient Turbine Combined Cycle
The efficiency of both simple cycle and combined cycle power generation systems scale with the peak temperature at which the gas exits the combustor to drive the turbine. In conventional systems, a substantial fraction of the total turbine core flow exiting the compressor is diverted downstream to cool metallic turbine hardware rather than power the turbine, much of which is used to cool the first-stage turbine vane. The use of coal derived syngas fuels provides an additional challenge to the lifetime of materials utilized in the turbine, as particulate byproducts created in the coal gasification process melt in the combustion gas, and can subsequently deposit and interact with the turbine hardware. The development of durable hot-section materials capable of operating at temperature well above that of single crystal superalloy airfoil/zirconia based thermal barrier coatings is critical to realizing 65% efficient coal derived syngas fired gas turbine based power systems. To enable higher turbine inlet temperatures while lowering cooling air requirements, United Technologies Research Center (UTRC), the central R&D laboratory supporting UT Pratt & Whitney, led the conceptual design of a new type of ceramic composite turbine hot section materials system. The design focused on a novel hybrid monolithic ceramic-fiber reinforced ceramic matrix composite (CMC) first stage turbine vane having an environmental barrier coating. By utilizing ceramic construction in the turbine hot-section, the core flow normally used to cool metallic components will be substantially reduced, increasing efficiency and reducing emissions. To provide the framework for future demonstration testing, UTRC partnered with University of North Dakota Energy and Environmental Research Center (UNDEERC) to provide a conceptual design for a gasified coal fed high-pressure turbine combustor system designed to mimic the conditions expected in a future 65% fuel to busbar efficient syngas fueled gas turbine based combined cycle. The UNDEERC and UTRC collaborated on characterizing dusts from coal gasifier filtration systems.
10 SYNTHETIC FUELS↗
Bringing Inorganic Carbon to Life: Developing Model Metalloenzymes for C1 Conversion Reactions
The global carbon cycle is carefully balanced through the use of specialized enzymes in plants, algae, bacteria, and archaea. A primordial metabolic pathway for the conversion of inorganic carbon into cellular biomass uses a large, nickel-containing enzyme called carbon monoxide dehydrogenase (CODH)/acetyl coenzyme A synthase (ACS). This system fixes carbon dioxide (CO 2 ) into carbon monoxide (CO) at the CODH site. The carbon monoxide is then used to generate acetyl coenzyme A, a biological building block, through a key carbon-carbon bond forming step at the nickel site in ACS. Despite the significance of these processes in the context of energy conversion, the fundamental chemistry underlying these transformations has remained elusive, in part due to the complexity of the natural enzyme. To better understand the principles governing these biological processes, which represent one-carbon (C 1 ) activation reactions, this project will develop functional models of CODH and ACS based on modifications to a small metalloprotein scaffold. Comprehensive characterization of these systems using advanced spectroscopic and biophysical techniques will reveal key elements responsible for conferring high levels of activity to the model systems, with implications for gaining insight into the mechanisms of the natural enzymes. Moreover, the principles learned from this research can be used to guide design of robust catalysts for efficient conversion of CO 2 and CO into liquid fuels.
10 SYNTHETIC FUELS↗
Zero-RK Acceleration of Low-Life-cycle Carbon Fuel (LLFC)Simulations
Designing modern combustion systems now relies on computer models that predict how changes in design will affect performance. These models have replaced older methods that relied on the designer’s intuition or costly and time-consuming physical testing. By using improved models, design cycles can be shortened and cleaner and more efficient combustion devices can be created. This project aims to improve computer simulations of low-life-cycle carbon fuels (LLCFs) with the goal of making these simulations faster and more accurate for predicting combustion in vehicles.
02 PETROLEUM↗
Chemical Processing of Non-Crop Plants for Jet Fuel Blends Production
The use of Biofuels has been gaining in popularity over the past few years due to their ability to reduce the dependence on fossil fuels. Biofuels as a renewable energy source can be a viable option for sustaining long-term energy needs if they are managed efficiently. We describe our initial efforts to exploit algae, halophytes and other non-crop plants to produce synthetics for fuel blends that can potentially be used as fuels for aviation and non-aerospace applications. Our efforts have been dedicated to crafting efficient extraction and refining processes in order to extract constituents from the plant materials with the ultimate goal of determining the feasibility of producing biomass-based jet fuel from the refined extract. Two extraction methods have been developed based on communition processes, and liquid-solid extraction techniques. Refining procedures such as chlorophyll removal and transesterification of triglycerides have been performed. Gas chromatography in tandem with mass spectroscopy is currently being utilized in order to qualitatively determine the individual components of the refined extract. We also briefly discuss and compare alternative methods to extract fuel-blending agents from alternative biofuels sources.
Kulis, M. J.↗
Computational Analysis of Dynamic SPK(S8)-JP8 Fueled Combustor-Sector Performance
Civil and military flight tests using blends of synthetic and biomass fueling with jet fuel up to 50:50 are currently considered as "drop-in" fuels. They are fully compatible with aircraft performance, emissions and fueling systems, yet the design and operations of such fueling systems and combustors must be capable of running fuels from a range of feedstock sources. This paper provides Smart Combustor or Fuel Flexible Combustor designers with computational tools, preliminary performance, emissions and particulates combustor sector data. The baseline fuel is kerosene-JP-8+100 (military) or Jet A (civil). Results for synthetic paraffinic kerosene (SPK) fuel blends show little change with respect to baseline performance, yet do show lower emissions. The evolution of a validated combustor design procedure is fundamental to the development of dynamic fueling of combustor systems for gas turbine engines that comply with multiple feedstock sources satisfying both new and legacy systems.
Ryder, R.↗
Elucidation of the Reaction Mechanisms of Autooxidative Processes in Complex Condensed-Phase Mixtures
In this report, we discuss the oxidative processes of gasoline surrogate fuels comprised of a neat olefin, such as 1-hexene. Oxidative reactions are thought to involve the peroxyl radical and peroxide chemistry with initial hydrogen abstraction by O 2 , followed by addition of O 2 or HOO· to the hydrocarbon to form unstable peroxy radicals and peroxides that result in a chain reaction. In the condensed phase environment (liquid), we also consider polymeric-forming chain reactions, such as hydrocarbon radical-radical carbon chain growth. We present our experimental results showing the reaction products resulting from 1-hexene oxidation, along with chemical kinetic modeling of the system showing product ratios as a function of time. Applicability of our observations to oxidation-promoted fouling in hydrocarbon fuels (i.e., formation of gum) and radical-promoted polymerizations will also be discussed.
10 SYNTHETIC FUELS↗
Octane Modeling of Isobutanol Blending into Gasoline
Thirty-four gasoline blendstocks for oxygenate blending were used to create finished gasoline blends with isobutanol content of 12.5 volume percent (vol. %) and 16 vol. %. The gasoline blendstocks and finished fuels were analyzed for octane number (research [RON] and motor [MON]) to determine the effect of blending isobutanol. Volumetric and molar linear blending models were developed to predict finished fuel RON and MON, starting from the properties and composition of the gasoline blendstocks and isobutanol. Results show the molar blending model provided a better fit for the experimental data than the volumetric blending model. The volumetric model was further improved by adding nonlinear terms, improving the error to within ~1 ON. Gasoline blendstock properties impacted the finished fuel RON/MON, with paraffins having a synergistic effect with isobutanol and olefins and aromatics having an antagonistic effect.
10 SYNTHETIC FUELS↗
Conversion of Syngas to Light Olefins and Oxygenates using Multi-Functional Catalysts
This report describes our effort in developing catalysts for the conversion of syngas to light olefins and oxygenates. We have developed a series of metal/zeolite catalysts and tested their activity towards the conversion of syngas to light olefins. Light olefins produced in our case mostly comprised of C 2 /C 3 . A series of multimetallic catalyst also synthesized and their performance was evaluated for the conversion of syngas to the production of oxygenates. In case of oxygenates, our specific focus was to maximize the selectivity of C 2+ oxygenates which is a precursor for fuel or can be used as high value chemicals. In this direction, we have identified several Rh based catalysts that are specifically shows superior activity towards oxygenates formation.
10 SYNTHETIC FUELS↗
Hydrogen from Sunlight and Water: A Side-by-Side Comparison between Photoelectrochemical and Solar Thermochemical Water-Splitting
Photoelectrochemical (PEC) and solar thermochemical (STCH) water-splitting represent two promising pathways for direct solar hydrogen generation. PEC water-splitting integrates multiple functional materials and utilizes energetic electrons and holes generated from sunlight to produce hydrogen and oxygen in two half-reactions, while STCH water-splitting couples a series of consecutive chemical reactions and uses absorbed heat from sunlight to generate hydrogen and oxygen in two full reactions. In this Focus Review, the basic operating principles, sunlight utilization, device architecture, reactor design, instantaneous and annually averaged solar-to-hydrogen (STH) conversion efficiency, and the operating conditions and constraints of both pathways are compared. A side-by-side comparison addresses some common sources of confusion and misinterpretation, especially in the evaluation of STH conversion efficiencies, and reveals distinct features and challenges in both PEC and STCH technologies. Furthermore, this Focus Review also addresses materials and device challenges in PEC and STCH for cost-competitive hydrogen generation.
08 HYDROGEN↗
A 100+ RON Gasoline Blendstock for High Efficiency, Low Emission Vehicles Engines - CRADA 493 (Final Report)
This study aimed at demonstrating production of a 100+RON gasoline fraction from a linear olefins feedstock to help improve further the viability and flexibility of the Pacific Northwest National Laboratory/ LanzaTech alcohol-to-jet (ATJ) patented process that converts ethanol from LanzaTech’s syngas fermentation process to low aromatic jet-range iso-paraffins. To achieve a high RON gasoline and ultimately a 100+RON, the technical approach consisted of converting the linear olefins into an iso-olefins rich mixture and then oligomerizing the iso-olefins rich mixture into high RON compounds in a single bed loaded with an acid catalyst that allows conversion at low reaction temperature. Three families of acid catalysts labeled as type A, B and C were investigated for the single-bed conversion of linear olefins into high RON gasoline range compounds. The effects of the nature of the catalyst, acid sites concentration and operating conditions were investigated. Fuel properties measurements and engine testing were conducted for the most promising catalyst. For type A catalysts, we demonstrated that the conversion increases with the increase of the Brönsted acid site concentration and that lower reaction temperature favors the formation of desired highly branched compounds. The highest dRON obtained with type A catalyst was equal to 94 (from NMR and IQT). Type B catalysts appear very effective for producing dimethyl-olefins compounds when operating at low reaction temperature (i.e., < 100°C). The highest dRON obtained with type B catalyst was equal to 92. The results suggest that type B catalysts are less favorable to internal conversion of linear olefins into iso-olefins compared to type A catalysts which leads to the formation of a gasoline blendstock with a lower dRON. A Type C catalyst that is less commonly used for production of gasoline range compounds from linear olefins was investigated due to its ability to favor conversion of linear olefins into iso-olefins. Compared to type A and type B catalyst, type C favors the formation of highly branched compounds (i.e., with 3+ methyl groups) in the gasoline range. Indeed, a gasoline blendstock containing about 33 wt.% of highly branched compounds was produced with type C catalyst while maintaining a high linear olefins conversion (i.e., 70%). A large quantity of this gasoline blendstock was produced and fuel properties measurements including engine testing for Research Octane Number (RON), Motor Octane Number (MON) and octane sensitivity (S) were conducted. A high RON = 97, MON = 82.7, S =14.3, AKI = 90 and HoV = 334.1kJ/kg were measured. While a RON of 100 was not achieved, the fuel properties of the gasoline blendstock are very acceptable as compared to current premium gasoline. Overall, these results highlight the potential for producing a high RON/ premium gasoline blendstock starting from a linear olefins feedstock.
02 PETROLEUM↗
Modifications to MiniFuel Vehicle Needed to Enable Higher Temperature UO 2 Irradiation Capabilities (Summarizing Issue Report)
The Advanced Fuels Campaign (AFC) within the US Department of Energy Office of Nuclear Energy (DOE-NE) supported the conception and initial demonstration of the miniature fuel (MiniFuel) irradiation capability in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. These MiniFuel experiments are a key component of a larger effort to accelerate the qualification of novel fuel concepts and to reduce uncertainty in fuel performance models. MiniFuel experiments to date have been conducted in HFIR’s outer vertical experimental facility (VXF) positions. However, there is motivation to achieve irradiation temperatures and fuel burnup accumulation rates greater than what is achievable in the VXF positions to explore high-temperature phenomena and further accelerate fuel qualification. Therefore, MiniFuel irradiation experiments are being considered in HFIR’s removable beryllium region, which is closer to the fueled core than the VXF region. This report summarizes the design modifications to the MiniFuel irradiation vehicle needed to enable high-temperature (i.e., >1,000°C) irradiation tests with rapid burnup accumulation.
10 SYNTHETIC FUELS↗
A Novel Integrated Fermentation Process with Engineered Microbial Consortia for Butanol Production from Lignocellulose Sugars without CO 2 Emission
The goal of this project was to develop a synthetic microbial consortium consisting of a lactic acid bacterium, a carboxydotrophic acetogen, and a solventogenic clostridia for the production of n butanol, an advanced biofuel and industrial chemical, from lignocellulose sugars (mainly glucose and xylose) and formate (produced from CO 2 by electrochemical reduction) in an integrated bioprocess (biorefinery), which can provide an effective solution to the technical challenges in developing energy and carbon optimized synthesis for the bioeconomy and achieve the program objectives of ARPA-E. The project focused on the design, modeling and construction of synthetic microbial consortia consisting of three bacterial species to maximize carbon conversion and butanol production with a 100% theoretical product yield from glucose and zero or negative CO 2 emission.
09 BIOMASS FUELS↗