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Mixing-Controlled CI Combustion and Fuel-Effects Research

This project is focused on developing advanced combustion strategies for mixing-controlled compressionignition (i.e., diesel-cycle) engines that are synergistic with renewable and/or unconventional fuels in a manner that enhances domestic energy security, economic competitiveness, and environmental quality. During this reporting period, the focus was on ducted fuel injection (DFI), a technology that differs from conventional diesel combustion (CDC) in that it involves injecting fuel along the axis of one or more small cylindrical ducts within the combustion chamber. Each duct performs a function similar to the tube on a Bunsen burner, helping to premix the fuel with the charge-gas before ignition, creating a stable flame that forms little to no soot. The purpose of the work conducted during Fiscal Year (FY) 2019 was to begin determining the extent to which the use of oxygenated fuels, when combined with DFI and charge-gas dilution, can simultaneously lower the soot and nitrogen-oxides (N0 x ) emissions from mixing-controlled compression-ignition engines, and what the corresponding impacts on other regulated emissions and efficiency are likely to be.

33 ADVANCED PROPULSION SYSTEMS↗

Investigation of Thermal High Cycle and Low Cycle Fatigue Mechanisms of Thick Thermal Barrier Coatings

Thick thermal barrier coating systems in a diesel engine experience severe thermal low cycle fatigue (LCF) and high cycle fatigue (HCF) during engine operation. In this paper, the mechanisms of fatigue crack initiation and propagation in a ZrO2-8wt.% Y2O3 thermal barrier coating, under simulated engine thermal LCF and HCF conditions, are investigated using a high power CO2 laser. Experiments showed that the combined LCF/HCF tests induced more severe coating surface cracking, microspallation and accelerated crack growth, as compared to the pure LCF test. Lateral crack branching and the ceramic/bond coat interface delaminations were also facilitated by HCF thermal loads, even in the absence of severe interfacial oxidation. Fatigue damages at crack wake surfaces, due to such phenomena as asperity/debris contact induced cracking and splat pull-out bending during cycling, were observed especially for the combined LCF/HCF tests. It is found that the failure associated with LCF is closely related to coating sintering and creep at high temperatures, which induce tensile stresses in the coating after cooling. The failure associated with HCF process, however, is mainly associated with a surface wedging mechanism. The interaction between the LCF, HCF and ceramic coating creep, and the relative importance of LCF and HCF in crack propagation are also discussed based on the experimental evidence.

Zhu, Dongming↗

Investigation of Thermal High Cycle and Low Cycle Fatigue Mechanisms of Thick Thermal Barrier Coatings

Thick thermal barrier coating systems in a diesel engine experience severe thermal low cycle fatigue (LCF) and high cycle fatigue (HCF) during engine operation. In this paper, the mechanisms of fatigue crack initiation and propagation in a ZrO2-8wt% Y2O3 thermal barrier coating, under simulated engine thermal LCF and HCF conditions, are investigated using a high power CO2 laser. Experiments showed that the combined LCF-HCF tests induced more severe coating surface cracking, microspallation and accelerated crack growth, as compared to the pure LCF test. Lateral crack branching and the ceramic/bond coat interface delaminations were also facilitated by HCF thermal loads, even in the absence of severe interfacial oxidation. Fatigue damage at crack wake surfaces, due to such phenomena as asperity/debris contact induced cracking and splat pull-out bending during cycling, was observed especially for the combined LCF-HCF tests. It is found that the failure associated with LCF is closely related to coating sintering and creep at high temperatures, which induce tensile stresses in the coating after cooling. The failure associated with HCF process, however, is mainly associated with a surface wedging mechanism. The interaction between the LCF, HCF and ceramic coating creep, and the relative importance of LCF and HCF in crack propagation are also discussed based on the experimental evidence.

Zhu, Dongming↗

Poly(oxymethylene) Ethers as a High Cetane, Low Sooting Biofuel Blendstock for Use in Medium to Heavy Duty Mixing Controlled Compression Ignition Engines

Compression ignition (CI) engines are currently the most common prime mover for medium and heavy duty vehicles; these engines contribute roughly a quarter of US greenhouse gas emissions from transportation, and even higher percentages of particulate and nitrogen oxide emissions. As a result, there have been significant efforts made to reduce these emissions, particularly through selection of low-emissions alternative fuels. Oxymethylene ethers (OMEs) are a class of molecule, typically structured R-O-(CH2O)n-R', which have been considered as a possible blendstock in CI fuels for the goal of soot reduction. Generally, past work has focused on methyl-terminated OMEs, CH3-O-(CH2O)n-CH3, which by virtue of containing no C--C bonds, produce negligible soot. These molecules show significant reductions in soot emission from engines when blended in moderate to high ratios with traditional diesels, however, they have been shown to have inferior physical properties and poor compatibility with some legacy systems. Recent theoretical work has shown that OMEs with non-methyl alkyl groups may have superior performance, albeit at the cost of increased soot formation. In this work, a variety of OMEs with terminating alkyl groups from methyl to butyl are considered for their suitability as CI fuels. The synthesis of these extended OMEs is studied, including formation of n=1 OMEs from common chemical sources, and extension of the chain length to heavier molecules, via reactions over acidic ion exchange resins. Following the synthesis, the properties of these OMEs are studied with respect to their engine applicability. It is found that heavier (propyl- and butyl-terminated) OMEs have superior properties for diesel compatibility, particularly in reactivity, volatility, and water solubility. Extended-alkyl OMEs are found to have higher soot production than methyl-terminated OMEs, but remain superior to diesel soot production on a per-unit-energy basis. A sample of a butyl-terminated OME mixture, n=2-4, is selected as the ideal OME blend for close compatibility with legacy diesel systems. This mixture is blended with certified diesel and tested for ASTM D975 compatibility, passing all required tests but lubricity; decreased heat of combustion is observed but not governed by the diesel standard. Fundamental combustion tests of various mid-weight OMEs are performed in a rapid compression machine, where it is shown that low-temperature chemistry causes a region of decreased dependence of ignition delay on temperature, consistent with methyl-terminated OME behavior. An isopropyl-terminated OME is observed to have low reactivity compared to other OMEs; this fuel is investigated via further rapid compression machine testing and CFR engine testing. It is found that this OME has strong negative-temperature-coefficient ignition behavior - a first for OMEs - and has reactivity lower than other OMEs, but insufficient for direct spark ignition engine testing.

09 BIOMASS FUELS↗

Biochemical Conversion of Herbaceous Biomass to Renewable Diesel: Net Greenhouse Gas and Air Pollutant Trade-offs

This study examines greenhouse gas (GHG) and criteria air pollutant (CAP) emissions trade-offs for renewable diesel across 12 scenarios, involving different biochemical conversion designs, biorefinery scales, and feedstocks. A conventional design uses lignin for on-site heat and power, which exports excess power to the grid. An alternative design exports lignin pellets, offsetting other pellet production methods but requiring grid electricity to meet biorefinery power demands. Net emissions were quantified in Iowa and Georgia, selected considering feedstock availability, coproduct displacement, and regional power grids, assuming grid-exported power avoids coal or low-carbon electricity. Results for the conventional design remained consistent across the electricity displacement scenarios. When comparing lignin utilization strategies, pelletizing lignin reduces sulfur dioxide, carbon monoxide, nitrogen oxides, and volatile organic compounds (net emissions –0.66 mg MJ –1 , 25 mg MJ –1 , 25 mg MJ –1 , 7.8 mg MJ –1 , respectively). However, lignin pelletization increases net particulate matter (fine and coarse) and ammonia (net emissions of 4.7 mg MJ –1 , 13 mg MJ –1 , and 0.26 mg MJ –1 , respectively), alongside indirect GHG emissions due to grid electricity dependence. Additionally, processing 2000 tonnes corn stover daily minimizes emissions for both designs. Only lignin pelletization with renewable electricity and additional particulate matter and ammonia controls reduces all CAP and GHG emissions simultaneously.

09 BIOMASS FUELS↗

Physical, Chemical, and Mineralogical Characterizations of MSWI Ash Product and Recommendations for Downstream Processing

The primary objectives of this project are to (1) systematically characterize MSWI ash, and (2) based on characterization findings, design preliminary flowsheets for downstream processing. To achieve these objectives, a total of ten tasks were completed, including sample collection, physical separation tests, liberation tests, synthetic MSWI ash preparation, elemental composition analysis, sequential chemical extraction, mineralogical characterization, pozzolanic activity characterization, thermal stability characterization, processing flowsheet design, TEA and T2M, and project performance reporting. Many useful findings and conclusions were obtained from the exhaustive efforts of this project from several different aspects, including: a) Valuable Metals in MSWI Ash: MSWI ash contains a diverse array of valuable metals. Based on potential recoverable values, the most valuable metals present in MSWI ash include Fe, Ti, Mn, Cu, Zn, V, Co, Ni, Sr, Sn, Ag, Mo, and Sc. Some of these metals have been identified as critical minerals by DOE and DOI, suggesting that MSWI is a promising feedstock for critical mineral recovery. Noticeable graphical and seasonable variations in the valuable metal content of MSWI ash were observed. Nevertheless, it was challenging to discern any clear, definitive patterns for conclusions from those observations. Compared with bottom ash, fly ash contains more volatile metals, such as Zn and Sn, but less nonvolatile metals, such as Fe, Mn, Cu, Zn, Co, and Ni. Mineralogical analyses showed that MSWI ash contains a substantial amount of calcium minerals, such as portlandite, lime, gypsum, and calcite. In addition, it was found that different types of valuable metals often exist in the same particles. b) Physical Separation of MSWI Ash: Both dry sieving and wet sieving were performed on MSWI ash. A notable disparity in the size distribution of the same material was observed when using the two different sieving methods. The disparity is due to the agglomeration of small particles. For the valuable metals investigated, no significant enrichment in a specific size fraction was observed, suggesting that it is challenging to preconcentrate the valuable metals through size fractionation. Due to the presence of ferromagnetic materials, such as Fe, most of the materials reported to the magnetic products obtained by dry magnetic separation. However, the enrichment effect is minimal due to the existence of particle agglomerates. Density separation at a cut-off density of 2.7 SG or higher led to noticeable enrichment of selected valuable metals, particularly Ti. The unburned carbon present in MSWI ash was effectively removed by flotation using diesel as the collector. A novel reagent scheme, Na2S plus cationic collectors, that can efficiently beneficiate nonferrous metals plus Co was developed. c) Liberation Tests: The particle size of MSWI ash was effectively reduced by grinding, and as a result, the encapsulated valuable metal particles (if any) were liberated to a certain degree. However, particle size reductions did not noticeably enhance the beneficiation performance using the physical separation methods, primarily due to the inefficiency of these methods in processing fine particles and/or a possibility that insufficient liberation is not a limiting factor for achieving satisfactory physical separation performance. Valuable metals were classified into water leachable, ion-exchangeable, acid soluble, reducible, oxidable, and insoluble forms. It was found that the distributions in the different categories, i.e., the occurrence modes of the valuable metals, were not affected by the particle size. d) Leaching Characteristics of Metals from MSWI Ash: Most of the valuable metals were extracted from the fly ash samples when using 1 M HCl or HNO3 as the lixiviant. The leaching reaction is a very fast process, which can reach equilibrium within the first 5 min. The releasing of Co, Ni and Ag are sensitive to leaching temperature, a higher recovery value could be obtained when using relatively higher leaching temperatures. The leachability of the valuable metals present in MSWI bottom ash is relatively lower than that of fly ash. Leaching recoveries increased with elevations in the acid concentration. Relatively high leaching recoveries were obtained for REEs, Mn, Co, Ni, Cu, and Zn using 1 M HCl or HNO3 as the lixiviant. Elevations in the reaction temperature noticeably increased the leachability of the valuable metals, whereas the leachability was barely influenced by oxidizing and reducing agents. Similar to fly ash, leaching valuable metals from bottom ash is a rapid process, with most of the leaching reaction completed within the first 5 minutes. e) Combusted iPhones: The original structure of iPhones was remained after treating at 400 ºC and 600 ºC, while after being treated at 800℃, the screen bent, and the back cover of iPhone melted. Increasing the combustion temperature to 1000℃, the screen scattered, and most of the components turned into ashes. Combustion enhanced the leachability of REEs, while the leachability of the other valuable metals, except for Zn, was barely affected. Most of the REEs present in the original iPhones occurred as oxidizable forms. With elevations in the combustion temperature up to 600 ºC, the oxidizable REEs were transformed to acid soluble forms. However, further elevations in temperature resulted in decreases in the acid soluble fraction and corresponding increases in the reducible and oxidizable forms. Additionally, combustion temperature also significantly altered the occurrence modes of other metals present in the iPhones. f) Synthetic MSWI Ash: It was found that in the absence of hydrogen peroxide, all the elements except for Si were leached to certain degrees. It is noteworthy that approximately 80% of Zn was leached with 1.2 M HCl. When hydrogen peroxide was added to the reaction system, noticeable increases in the leaching recovery of Fe, Mn, Co, Ni, and Cu were observed. The leaching recovery of Al and Si was barely affected by adding hydrogen peroxide. These results suggested that the majority of Zn in the synthetic MSWI ash existed as metal oxide, a portion of Fe, Mn, Co, Ni, and Cu existed as metal oxide, and Al and Si are associated with glasses which are difficult to leach. Additionally, the remaining Fe, Mn, Co, Ni, and Cu in the metallic form were efficiently oxidized in the presence of hydrogen peroxide. g) Pozzolanic Activity and Thermal Stability of MSWI Ash: MSWI fly ash has higher pozzolanic activity compared to the bottom ash sample, which indicates that the fly ash sample consumed more portlandite because of its smaller particle size as reactivity fundamentally relates to reaction surface area. However, after the recovery of valuable elements, the pozzolanic activity of both the valuable elements fraction and the less valuable elements-rich products decreased significantly, which means that the valuable elements recovery lowers the Ca(OH)2 consumption, thus leading to the low activity of SCM. h) Flowsheet Design for Metal Recovery from MSWI Ash: Based on the results of the comprehensive physical separation and acid leaching tests, circuits that enable the beneficiation of the valuable metals were developed. In these circuits, the valuable metals are recovered into nonferrous, ferrous, and other valuable metal concentrates, which are processed separately in the acid leaching step. The subsequent separation and purification steps are simplified due to the physical beneficiation step. In addition, the overall recovery cost is reduced since physical beneficiation is much cheaper compared with chemical processing. Using different technologies, such as selective precipitation and solvent extraction, a comprehensive hydrometallurgical circuit was designed, and compounds of Cu, Zn, Mn, Co, and Ni with a purity close to or even higher than 95% were successfully generated.

36 MATERIALS SCIENCE↗

Diffuse back-illumination temperature imaging (DBI-TI), a novel soot thermometry technique

To meet stringent emissions regulations on soot emissions, it is critical to further advance the fundamental understanding of in-cylinder soot formation and oxidation processes. Among several optical techniques for soot quantification, diffuse back-illumination extinction imaging (DBI-EI) has recently gained traction mainly due to its ability to compensate for beam steering, which if not addressed, can cause unacceptably high measurement uncertainty. Until now, DBI-EI has only been used to measure the amount of soot along the line of sight, and here, we extend the capabilities of a DBI-EI setup to also measure in-cylinder soot temperature. This proof of concept of diffuse back-illumination temperature imaging (DBI-TI) as a soot thermometry technique is presented by implementing DBI-TI in a single cylinder, heavy-duty, optical diesel engine to provide 2-D line-of-sight integrated soot temperature maps. The potential of DBI-TI to be an accurate thermometry technique for use in optical engines is analyzed. The achievable accuracy is due in part to simultaneous measurement of the soot extinction, which circumvents the uncertainty in dispersion coefficients that depend on the optical properties of soot and the wavelength of light utilized. Analysis shows that DBI-TI provides temperature estimates that are closer to the mass-averaged soot temperature when compared to other thermometry techniques that are more sensitive to soot temperature closer to the detector. Furthermore, uncertainty analysis and Monte Carlo (MC) simulations provide estimates of the temperature measurement errors associated with this technique. The MC simulations reveal that for the light intensities and optical densities encountered in these experiments, the accuracy of the DBI-TI technique is comparable or even better than other established optical thermometry techniques. Thus, DBI-TI promises to be an easily implementable extension to the existing DBI-EI technique, thereby extending its ability to provide comprehensive line-of-sight integrated information on soot.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

I.1 Heavy-Duty Diesel Combustion (Sandia National Laboratories)

Regulatory drivers and market demands for lower pollutant emissions, lower carbon dioxide emissions, and lower fuel consumption motivate the development of cleaner and more fuel-efficient engine operating strategies. Most current production heavy-duty diesel engines use a combination of both in-cylinder and exhaust emissions-control strategies to achieve these goals. The emissions and efficiency performance of in-cylinder strategies depend strongly on flow and mixing processes that can be influenced by using multiple fuel injections. Past work performed under this project showed that adding a second injection can reduce soot to levels below what would have been produced by an unchanged first injection, thereby increasing load while decreasing soot and potentially reducing brake specific fuel consumption. Information characterizing the important in-cylinder processes with multiple injections has been gleaned from ensemble-averaged planar laser-induced incandescence (PLII) imaging visualizing the soot cloud and planar induced fluorescence (PLIF) of OH characterizing the soot oxidation regions. PLII showed a consistent disruption of the first injection soot cloud by the second injection. In conjunction with OH-PLIF, differences in soot oxidation patterns for multiple injections compared to single injections were observed. This understanding was further enhanced in FY20, when high-speed imaging resolving the above-mentioned effects in a single cycle were combined with direct numerical simulations investigating the multiple-injection ignition process on the microscopic level of turbulence and chemistry interaction. In FY21, these findings in conjunction with findings from other researchers published in the scientific literature were composed into a preliminary multiple-injection conceptual model of fuel-mixing, injection and ignition processes. Remaining key research questions were also highlighted. In addition, wall heat flux was investigated experimentally and with numerical simulations to understand the potential of multiple injections to reduce the engine heat losses and further enhance the efficiency.

33 ADVANCED PROPULSION SYSTEMS↗

Fumigation of Alcohol in a Light Duty Automotive Diesel Engine

A light-duty automotive Diesel engine was fumigated with methanol in amounts up to 35% and 50% of the total fuel energy respectively in order to determine the effect of alcohol fumigation on engine performance at various operating conditons. Engine fuel efficiency, emissions, smoke, and the occurrence of severe knock were the parameters used to evaluate performance. Raw exhaust particulate and its soluble organic extract were screened for biological activity using the Ames Salmonella typhimurium assay. Results are given for a test matrix made up of twelve steady-state operating conditions. For all conditions except the 1/4 rack (light load) condition, modest thermal efficiency gains were noted upon ethanol fumigation. Methanol showed the same increase at 3/4 and full rack (high load) conditions. However, engine roughness or the occurrence of severe knock limited the maximum amount of alcohol that could be fumigated. Brake specific nitrogen oxide concentrations were found to decrease for all ethanol conditions tested. Oxides of nitrogen emissions, on a volume basis, decreased for all alcohol conditions tested. Based on the limited particulate data analyzed, it appears that ethanol fumigation, like methanol fumigation, while lowering the mass of particulated emitted, does enhance the biological activity of that particulate.

Broukhiyan, E. M. H.↗

Biofuels Production and Development in the United States

Addressing transportation emissions will require a combination of policy interventions, technological innovations, and behavioral changes. To decrease transportation-related carbon emissions, we recommend transitioning to cleaner and more efficient transport, expanding public transportation, and promoting sustainable urban planning. Transitioning to biofuels in the U.S. transportation sector presents a host of environmental, economic, and strategic advantages. Environmentally, biofuels offer a promising avenue for reducing greenhouse gas (GHG) emissions compared to conventional fossil fuels. Biofuels produce fewer harmful emissions, such as particulate matter and nitrogen oxides, compared to conventional fuels, thereby improving local air quality, and reducing health risks associated with air pollution. The U.S. government issued a "Sustainable Aviation Fuel (SAF) Grand Challenge" to promote the development of SAF and address the decarbonization of commercial aviation. The targets are to expand current domestic SAF production to 3 billion gallons per year by 2030, and then to 35 billion gallons by 2050, while achieving life cycle GHG reduction of at least 50% relative to fossil Jet A. The United States' biofuel production capacity rose to 23.8 billion gallons per year in 2023, a growth of more than 1.7 billion gallons since 2022. Ethanol nameplate capacity has reached 17.8 billion gallons per year since 2023, the ethanol production is 15.6 billion gallons in 2023 as capped by EPA regulation. Biodiesel production capacity stands at 2.1 billion gallons, and renewable diesel capacity is now 3.9 billion gallons. This newsletter keeps you informed on the state of biofuels in the United States, policy and regulations, technology advancements, and environmental and social impacts.

biodiesel↗

Investigation of Thermal High Cycle and Low Cycle Fatigue Mechanisms of Thick Thermal Barrier Coatings

Ceramic thermal barrier coatings have attracted increased attention for diesel engine applications. The advantages of using the ceramic coatings include a potential increase in efficiency and power density and a decrease in maintenance cost. Zirconia-based ceramics are the most important coating materials for such applications because of their low thermal conductivity, relatively high thermal expansivity and excellent mechanical properties. However, durability of thick thermal barrier coatings (TBCS) under severe temperature cycling encountered in engine conditions, remains a major question. The thermal transients associated with the start/stop and no-load/full-load engine cycle, and with the in-cylinder combustion process, generate thermal low cycle fatigue (LCF) and thermal high cycle fatigue (HCF) in the coating system. Therefore, the failure mechanisms of thick TBCs are expected to be quite different from those of thin TBCs under these temperature transients. The coating failure is related not only to thermal expansion mismatch and oxidation of the bond coats and substrates, but also to the steep thermal stress gradients induced in the coating systems. Although it has been reported that stresses generated by thermal transients can initiate surface and interface cracks in a coating system, the mechanisms of the crack propagation and of coating failure under the complex LCF and HCF conditions are still not understood. In this paper, the thermal fatigue behavior of an yttria partially stabilized zirconia coating system under simulated LCF and HCF engine conditions is investigated. The effects of LCF and HCF on surface crack initiation and propagation are also discussed.

Zhu, Dong-Ming↗

Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Biochemistry & Molecular Biology↗

Factors Influencing Residual Stresses in Yttria Stabilized Zirconia Thermal Barrier Coatings

To improve gas turbine and diesel engine performance using thermal barrier coatings (TBC's) requires an understanding of the factors that influence the in-service behavior of thermal barrier coatings. One of the many factors related to coating performance is the state of stress in the coating. The total stress state is composed of the stresses due to the in-service loading history and the residual stresses. Residual stresses have been shown to affect TBC life, the bond strength of thermal spray coatings, and the fatigue life of tungsten carbide coatings. Residual stresses are first introduced in TBC's by the spraying process due to elevated temperatures during processing and the difference in coefficients of thermal expansion of the top coat, bond coat, and substrate. Later, the residual stresses can be changed by the in-service temperature history due to a number of time and temperature dependent mechanisms, such as oxidation, creep, and sintering. Silica content has also been shown to affect sintering and the cyclic life of thermal barrier coatings. Thus, it is important to understand how the spraying process, the in-service thermal cycles, and the silica content can create and alter residual stresses in thermal barrier coatings.

McGrann, Roy T. R.↗

Supply Chain Sustainability Analysis of Renewable Hydrocarbon Fuels via Indirect Liquefaction, Ex Situ Catalytic Fast Pyrolysis, Hydrothermal Liquefaction, Combined Algal Processing, and Biochemical Conversion: Update of the 2019 State-of-Technology Cases

This technical report describes the supply chain sustainability analysis (SCSAs) for the production of renewable hydrocarbon transportation fuels via a range of conversion technologies: (1) renewable high octane gasoline (HOG) via indirect liquefaction (IDL) of woody lignocellulosic biomass (note that the IDL pathway in this SCSA represents the syngas conversion design in the 2019 SOT); (2) renewable gasoline (RG) and diesel (RD) blendstocks via ex situ catalytic fast pyrolysis of woody lignocellulosic biomass; (3) RD via hydrothermal liquefaction (HTL) of wet sludge from a wastewater treatment plant; (4) renewable hydrocarbon fuels via biochemical conversion of herbaceous lignocellulosic biomass; (5) renewable diesel via HTL of a blend of algae and woody biomass; and (6) renewable diesel via combined algae processing (CAP). This technical report focuses on the environmental performance of these six biofuel production pathways in their 2019 SOT cases. The results of these renewable hydrocarbon fuel pathways in these SCSA analyses update those for the respective 2018 SOT cases. They also provide an opportunity to examine the impact of technology improvements in both biomass feedstock production and biofuel production that have been achieved in 2019 SOTs on the sustainability performance of these renewable transportation fuels, and they reflect updates to Argonne National Laboratory’s Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET®) model, which was released in October 2019. These GREET updates include the production of natural gas, electricity, and petroleum-based fuels that can influence biofuels’ supply chain greenhouse gas (GHG) (CO₂, CH₄, and N₂O) emissions, water consumption, and air pollutant emissions. GHG emissions, water consumption, and nitrogen oxides (NO x ) emissions are the main sustainability metrics assessed in this analysis. In this analysis, we define water consumption as the amount of water withdrawn from a freshwater source that is not returned (or returnable) to a freshwater source at the same level of quality. Life-cycle fossil energy consumption and net energy balance, which is the life-cycle fossil energy consumption deducted from the renewable biofuel energy produced, are also assessed.

09 BIOMASS FUELS↗

Supply Chain Sustainability Analysis of Renewable Hydrocarbon Fuels via Indirect Liquefaction, Ex Situ Catalytic Fast Pyrolysis, Hydrothermal Liquefaction, Combined Algal Processing, and Biochemical Conversion: Update of the 2020 State-of-Technology Cases

This technical report describes the SCSAs for the production of renewable hydrocarbon transportation fuels via a range of conversion technologies in the 2020 SOTs: (1) renewable high octane gasoline (HOG) via indirect liquefaction (IDL) of woody lignocellulosic biomass (note that the IDL pathway in this SCSA represents the syngas conversion design); (2) renewable gasoline (RG) and diesel (RD) blendstocks via ex situ catalytic fast pyrolysis of woody lignocellulosic biomass; (3) RD via hydrothermal liquefaction (HTL) of wet sludge from a wastewater treatment plant; (4) renewable hydrocarbon fuels via biochemical conversion of herbaceous lignocellulosic biomass; (5) renewable diesel via HTL of a blend of algae and woody biomass; and (6) renewable diesel via combined algae processing (CAP). This technical report focuses on the environmental performance of these six biofuel production pathways in their 2020 SOT cases. The results of these renewable hydrocarbon fuel pathways in these SCSA analyses update those for the respective 2019 SOT cases. They also provide an opportunity to examine the impact of technology improvements in both biomass feedstock production and biofuel production that have been achieved in 2020 SOTs on the sustainability performance of these renewable transportation fuels. The SCSA results also reflect updates to Argonne National Laboratory’s Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET ® ) model, which was released in October 2020. These GREET updates include the production of natural gas, electricity, and petroleum-based fuels that can influence biofuels’ supply chain greenhouse gas (GHG) (CO 2 , CH 4 , and N 2 O) emissions, water consumption, and air pollutant emissions. GHG emissions, water consumption, and nitrogen oxides (NO x ) emissions are the main sustainability metrics assessed in this analysis. In this analysis, we define water consumption as the amount of water withdrawn from a freshwater source that is not returned (or returnable) to a freshwater source at the same level of quality. Life-cycle fossil energy consumption and net energy balance, which is the life-cycle fossil energy consumption deducted from the renewable biofuel energy produced, are also assessed.

09 BIOMASS FUELS↗

Supply Chain Sustainability Analysis of Renewable Hydrocarbon Fuels via Indirect Liquefaction, Ex Situ Catalytic Fast Pyrolysis, Hydrothermal Liquefaction, Combined Algal Processing, and Biochemical Conversion: Update of the 2020 State-of-Technology Cases

The Department of Energy’s (DOE) Bioenergy Technologies Office (BETO) aims to develop and deploy technologies to transform renewable biomass resources into commercially viable, high-performance biofuels, bioproducts, and biopower through public and private partnerships (U.S. Department of Energy, 2016). BETO and its national laboratory teams conduct in-depth techno-economic assessments (TEA) of biomass feedstock supply and logistics and conversion technologies to produce biofuels. There are two general types of TEAs: A design case outlines a target case (future projection) for a particular biofuel pathway. It enables identification of data gaps and research and development needs and provides goals and benchmarks against which technology progress is assessed. A state of technology (SOT) analysis assesses progress within and across relevant technology areas based on actual results at current experimental scales relative to technical targets and cost goals from design cases, and includes technical, economic, and environmental criteria as available. In addition to developing a TEA for a pathway of interest, BETO also performs a supply chain sustainability analysis (SCSA). The SCSA takes the life-cycle analysis approach that BETO has been supporting for about 20 years. It enables BETO to identify energy consumption, environmental, and sustainability issues that may be associated with biofuel production. Approaches to mitigate these issues can then be developed. Additionally, the SCSA allows for comparison of energy and environmental impacts across biofuel pathways in BETO’s research and development portfolio. This technical report describes the SCSAs for the production of renewable hydrocarbon transportation fuels via a range of conversion technologies in the 2020 SOTs: (1) renewable high octane gasoline (HOG) via indirect liquefaction (IDL) of woody lignocellulosic biomass (note that the IDL pathway in this SCSA represents the syngas conversion design [Harris et al. 2021]); (2) renewable gasoline (RG) and diesel (RD) blendstocks via ex situ catalytic fast pyrolysis of woody lignocellulosic biomass [Abhijit et al. 2021]; (3) RD via hydrothermal liquefaction (HTL) of wet sludge from a wastewater treatment plant; (4) renewable hydrocarbon fuels via biochemical conversion of herbaceous lignocellulosic biomass (Davis et al. 2021; Lin et al. 2021); (5) renewable diesel via HTL of a blend of algae (Davis and Klein, 2021) and woody biomass (Hartley et al. 2020); and (6) renewable diesel via combined algae processing (CAP) (Wiatrowski and Davis, 2021). This technical report focuses on the environmental performance of these six biofuel production pathways in their 2020 SOT cases. The results of these renewable hydrocarbon fuel pathways in these SCSA analyses update those for the respective 2019 SOT cases (Cai et al. 2020). They also provide an opportunity to examine the impact of technology improvements in both biomass feedstock production and biofuel production that have been achieved in 2020 SOTs on the sustainability performance of these renewable transportation fuels. The SCSA results also reflect updates to Argonne National Laboratory’s Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model, which was released in October 2020 (Wang et al. 2020). These GREET updates include the production of natural gas, electricity, and petroleum-based fuels that can influence biofuels’ supply chain greenhouse gas (GHG) (CO 2 , CH 4 , and N 2 O) emissions, water consumption, and air pollutant emissions. GHG emissions, water consumption, and nitrogen oxides (NO x ) emissions are the main sustainability metrics assessed in this analysis. In this analysis, we define water consumption as the amount of water withdrawn from a freshwater source that is not returned (or returnable) to a freshwater source at the same level of quality. Life-cycle fossil energy consumption and net energy balance, which is the life-cycle fossil energy consumption deducted from the renewable biofuel energy produced, are also assessed.

09 BIOMASS FUELS↗

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates (CRADA Final Report)

Catalytic fast pyrolysis (CFP) is a versatile technology platform to convert biomass into fungible hydrocarbon transportation fuels and chemical co-products. Key technical barriers to reaching this goal include increasing the product yields and achieving the desired fuel properties for gasoline, diesel, and jet range fuels or blendstocks that would be suitable for introduction into existing refinery unit operations. Overcoming these barriers will require durable catalysts that are effective at upgrading and stabilizing biomass pyrolysis vapors. Towards these goals, this CRADA leveraged NREL experience as a leader in biomass pyrolysis research and Johnson Matthey's (JM) experience as a leader in the production of advanced catalytic materials. The scope spanned CFP catalyst development, characterization, multi-scale reaction testing, and computational modeling. CRADA benefits to DOE, Participant, and U.S. Taxpayer: Assists laboratory in achieving programmatic scope, Uses the laboratory’s core competencies. The purpose of this CRADA was to develop and deploy catalysts for biomass CFP to help achieve cost-competitive biofuels and bio-based products. This was accomplished through a close collaboration between biomass conversion researchers at NREL and catalyst development researchers at JM. Summary of Research Results: Focus Area 1. Foundational research on catalytic conversion and deactivation: Key interactions between pyrolysis vapors and heterogeneous catalysts were probed through catalyst characterization, model compound reaction testing, and atomistic-scale computational modeling. Catalyst development focused on multifunctional materials, which include zeolites, oxides, carbides, and nitrides. Computational modeling identified reaction mechanisms and elucidated surface chemistry to test hypotheses regarding mechanisms of deoxygenation, coupling, cracking, dehydration, coke formation, hydrogen transfer, and aromatic ring reactions. This information was used to design multifunctional catalysts to increase product yields, control product selectivity, and reduce deactivation during CFP and downstream processing steps. The results served to increase fundamental understanding of key catalyst attributes and durability features for the upgrading of biomass pyrolysis vapors. Model compound experiments confirmed the importance of metal-acid bifunctionality for the deoxygenation of lignin-derived phenolic species under hydrodeoxygenation conditions. This insight led to the development of catalysts such as Pt/TiO2 and Mo2C, which were confirmed as high-performing materials during subsequent bench-scale experiments using biomass-derived pyrolysis vapors. This focus area also led to the identification of important catalyst deactivation mechanisms associated with the deposition of inorganic contaminants such as potassium. The molecular-level insight from model compound experiments and computational modeling, shown in Figure 1, informed the development of regeneration procedures that have been shown to be effective for restoration of > 90% of initial catalyst activity. This understanding has subsequently been translated to other catalyst systems, including zeolite materials that can be operated without requirements for co-fed hydrogen.

09 BIOMASS FUELS↗

Storage Stability of 50% Biodiesel Blends and Neat Biodiesel Produced in North America

This study investigated aging of two petroleum diesel, seven B100, three B20 blends, and 14 B50 blends representing the full range of fuels in the North American market for 12-weeks at 43 degrees Celsius under the ASTM D4625 accelerated aging protocol. Twelve-weeks under D4625 aging represents approximately 12 months of storage time in clean, dry conditions. Samples were taken every two weeks for measurement of Rancimat induction period (IP), peroxide content, and TAN; and total insoluble were measured at the end of the 12-week test.

09 BIOMASS FUELS↗