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DOE OSTI2022

Catalytic production of tetrahydropyran (THP): a biomass-derived, economically competitive solvent with demonstrated use in plastic dissolution

Tetrahydropyran (THP) is a five-carbon heterocyclic ether that is non-carcinogenic, non-peroxide forming, biodegradable, and economically competitive with tetrahydrofuran (THF) as a solvent. In this work, THP has been synthesized from renewable biomass at >99.8% selectivity and 98% yield via hydrogenation of furfural-derived 3,4-dihydropyran (DHP) over Ni/SiO 2 in a continuous flow reactor at 150–200 °C. The apparent activation energy of THP formation is 31 kJ mol -1 , and the reaction orders with respect to the partial pressures of H 2 , DHP, and THP are: 2, 1, and -0.3. The kinetic data has been fitted to a Hougen–Watson model where the rate limiting step is the hydrogenation of adsorbed DHP. Ni/SiO 2 is shown to have a low deactivation rate constant of 0.012 h -1 over 100 h time on stream and can be regenerated in situ. As a performance advantage, THP is shown to be resistant to ring opening polymerization under strongly acidic conditions that THF is not, revealing it to be a superior solvent. Further, the minimum selling price of THP is competitive with the market price of THF ($$900 – 1400 per ton ) at a DHP feedstock cost of $1000 per ton. Conductor-like Screening Model for Real Solvents (COSMO-RS) and molecular dynamics (MD) simulations with 1008 solvents and 8 common plastics have demonstrated that THP can serve as an alternative solvent to THF, 2-methyltetrahydrofuran (MeTHF), and cyclopentyl methyl ether (CPME) for plastic dissolution, especially low-density polyethylene (LDPE), polypropylene (PP), polystyrene (PS) and polyvinyl chloride (PVC). This work establishes THP as a green solvent with excellent thermal, chemical and peroxidative stability that can be used for numerous applications, including waste plastic recycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Molecular and Microstructural Bases for Understanding Microplastic Origin, Transport, and Fate

The formation of micro and nanoplastics from parent plastics is one of the most challenging ecological threats since plastic pollution reaches even the most desolate places on earth and is expected to double by 2030. The goal of this project is to understand physico-chemical properties on microplastics formation, transport, and fate by analyzing the microplastics found in environmentally collected samples at SRS, supported by lab-based experiments. An initial assessment found and identified microplastics and micronizing plastics in Fourmile Branch and the Savannah River. Fourmile Branch also carried trace-level radioactive contaminants associated with the Site’s legacy missions, which may incorporate into entrained microplastics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Fundamental Studies of Bifunctional Catalysts for Tandem Reactions

During the past few years of our funding from DOE Basic Energy Sciences, we have focused on the catalytic conversion of biomass-derived 5-hydroxymethyl furfural (HMF) as a platform molecule for sustainable synthesis of value-added chemicals. The combination of the diene and aldehyde functionalities in HMF enables catalytic production of acetalized HMF derivatives with diol or epoxy reactants to allow reversible synthesis of norcantharimide derivatives upon Diels-Alder reaction with maleimides. Whereas the electron-withdrawing nature of aldehyde group inhibits the reactivity of diene group in HMF to undergo Diels-Alder reactions with dienophiles, by converting the aldehyde group in HMF to an electron-donating hydroxyl group, HMF can append maleimide-based chemicals through Diels-Alder coupling. Acetalization of HMF not only produces an electron-rich diene for Diels-Alder reaction, but it also alters the reversibility of acetal formation and thereby allows for the controlled release of chemicals by hydrolysis. Therefore, we synthesized various norcantharimide derivatives from biomass-derived HMF by acetalization over an acid catalyst, Amberlyst-15, followed by Diels-Alder reaction with maleimide. The norcantharimides release the starting materials by retro Diels-Alder reaction that is triggered by acetal hydrolysis under acidic (≤pH 3) conditions. In subsequent work, we explored the synthesis and properties of functional polyurethanes and polyesters with tunable properties from biomass-derived (HMF)-Acetone-HMF (HAH) monomers. HAH can be selectively hydrogenated over Cu and Ru catalysts to produce partially-hydrogenated HAH (PHAH) and fully-hydrogenated HAH (FHAH). HAH contains functional groups, including hydroxyl, furan, enone, and ketone functionalities, that can be exploited to further tune the polymer properties. The π-electron conjugation between the enone and furan groups in HAH monomer stabilizes the furan group to prevent the uncontrolled degradation of furans during reactions, such as etherification. Therefore, HAH is a renewable monomer that can be used to synthesize polymers, having high molecular weight, symmetric functionalities, an inexpensive production price, and being derived from renewable resources without competition with food resources. We demonstrated the synthesis of functional polyurethanes and a renewable polyester from HAH-derived monomers, and 4,4’-methylenebis(phenyl isocyanate) (MDI). We showed that it is essential to be able to selective hydrogenate C=C double bonds in HAH to be able to achieve effective Diels Alder reactions of the furan ring. Therefore, we studied the hydrogenation at temperatures from 313 – 393 K of HAH over Pd, Ru, and Cu based catalysts. HAH was selectively hydrogenated to produce partially-hydrogenated monomers (PHAH) over Cu and Ru catalysts and to fully-hydrogenated HAH monomers (FHAH) over the Ru catalyst. Pd based catalysts yielded a mixture of partially and fully hydrogenated monomers. Reaction kinetics models were employed to quantify the kinetic behavior for hydrogenation over Ru, Cu, and Pd catalysts. A 5-step pathway exhibited over Pd and Ru catalysts consists of both series and parallel reaction steps, where HAH is both converted to fully hydrogenated products sequentially via series reactions of partially hydrogenated intermediates, as well as converted directly in parallel reactions to form the fully hydrogenated products. In contrast, a 3-step pathway over the Cu catalyst consists only of the consecutive reaction steps, where the final product was formed via series reactions of intermediate products. Additionally, reaction over the Cu catalyst did not hydrogenate the furan rings of the HAH molecule and yielded a different final product than those hydrogenation over Pd and Ru catalysts. Using the results from our detailed reaction kinetics studies, we developed universal conditions for the maximum production of the various hydrogenated products for both batch and plug flow systems. In subsequent work, we employed reaction schemes to optimize the yields of products from selective hydrogenations of HAH in isopropanol solvent and in the presence of liquid water. Reaction schemes consisting of 7, 9, and 11 steps were examined to describe the rates of formation of the observed products and reaction intermediates for hydrogenation of HAH over Ru and Pd catalysts, and a 3-step scheme was studied over Cu catalysts. Rate constants and activation energies were calculated using these reaction schemes, and we then apply these reaction schemes to explore the effects of water addition on the hydrogenation pathways. The effects of water addition to isopropanol (IPA) solvents on the hydrogenation of HAH were markedly different over Pd, Ru, and Cu catalysts. Over the Pd catalyst, the addition of water to IPA increased hydrogenation rates and promoted hydrogenation of furan rings. The addition of water to IPA yielded significant carbon losses over the Ru catalyst, and slowed hydrogenation steps over Cu, while significantly inhibiting hydrogenation of the ketone group. This behavior opened routes toward increased production rates of PHAH=O (a partially hydrogenated form of HAH containing a C=O bond), a product in which the diene groups of the furan rings were not hydrogenated. Addition of water also allowed increased feed concentrations of HAH that were previously not possible in pure IPA solvents.

09 BIOMASS FUELS↗

DOE OSTI2021

Optimal renormalization of multiscale systems

While model order reduction is a promising approach in dealing with multi-scale time-dependent systems that are too large or too expensive to simulate for long times, the resulting reduced order models can suffer from instabilities. We have recently developed a time-dependent renormalization approach to stabilize such reduced models. In the current work, we extend this framework by introducing a parameter that controls the time-decay of the memory of such models and optimally selecting this parameter based on limited fully resolved simulations. First, we demonstrate our framework on the inviscid Burgers equation whose solution develops a finite-time singularity. Our renormalized reduced order models are stable and accurate for long times while using for their calibration only data from a full order simulation before the occurrence of the singularity. Furthermore, we apply this framework to the 3D Euler equations of incompressible fluid flow, where the problem of finite-time singularity formation is still open and where brute force simulation is only feasible for short times. Our approach allows us to obtain for the first time a perturbatively renormalizable model which is stable for long times and includes all the complex effects present in the 3D Euler dynamics. We find that, in each application, the renormalization coefficients display algebraic decay with increasing resolution, and that the parameter which controls the time-decay of the memory is problem-dependent.

Price, Jacob↗

DOE OSTI2025

Whole Algae Hydrothermal Liquefaction and Upgrading: A review of progress and challenges and insight into the future

This report summarizes the research at Pacific Northwest National Laboratory (PNNL) to evaluate the economic viability and environmental impact of using microalgae to produce fuels and other products via hydrothermal liquefaction (HTL). Over the past several years, PNNL has examined key aspects of feedstock cost and availability, formatting and conversion techniques, and the utilization of all HTL products. Investigations of feedstock cost led to opportunities to work with cost-advantaged algal feedstocks that can be provided at minimal cost for HTL processing. Cost-advantaged algae include wastewater-grown algae and harvested algal blooms. Although farm-cultivated algae offer the best possible biomass composition and scalability for HTL processing, the cost of the feedstock is too high to yield an economically competitive biofuel. Processing cost-advantaged feedstocks creates other unique challenges in adapting HTL to upgrade biomass with higher than typical ash content and less preferred composition (low lipid). Despite the challenges, HTL of cost-advantaged algae results in economically competitive pricing scenarios and significant advantages in reducing net emissions below 70% of the petroleum baseline. The utilization of a variety of potential non-fuel products from algal HTL, such as the use of HTL solids as a cement additive, provides a significant reduction in net emissions by offsetting emissions from other carbon-intense products. This report presents an analysis of the research conducted at PNNL to develop an economically and environmentally beneficial process for algae HTL.

09 BIOMASS FUELS↗

DOE OSTI2021

Microchannel Reactor for Ethanol to Butene: CRADA 503 [Abstract only]

A key challenge facing most bioprocessing operations is that multiple unit operations are required, thereby resulting in complex, energy-intensive, and expensive processes. Further, biomass transportation costs drive the need for smaller, distributed processing plants. To incorporate the smaller scales desirable for biomass, novel processes must be developed with reduced capital costs. With over 20 years of experience in the development and commercialization of microchannel reactor technology, Oregon State University will partner with Pacific Northwest National Laboratory to demonstrate a microchannel reactor with lower capital costs for an alcohol-to-jet (ATJ) process technology that is currently being commercialized by LanzaTech. Ethanol can be produced from biomass feedstocks such as LanzaTech’s proprietary biochemical process using carbon from a number of possible feedstocks; syngas generated from biomass resources (e.g., MSW, organic industrial waste, agriculture waste) or reformed biogas, or from other biomass feedstocks such as corn kernel fiber. Ethanol then undergoes catalytic dehydration to form ethylene followed by a two-step oligomerization, hydrogenation, and fractionation to control the hydrocarbon product slate to the jet-range. Successful process development aided by a market pull for low carbon aviation fuel has spurred scale-up and commercial demonstration. However, Sustainable Aviation Fuel is a very price sensitive market and improved economics through process intensification will make the current ATJ process even more attractive. Recent efforts at PNNL have culminated in the development of a new catalyst technology for the conversion of ethanol to n-butene-rich olefins. A greater than 90% conversion, total olefin selectivity of 80-90% (n-butene selectivity ~60%), and good stability over a 100 hour test duration has been demonstrated at the bench scale. Producing butene-rich olefins directly from ethanol with high yield is new and impactful because the higher olefins can be selectively oligomerized to distillate-range hydrocarbons, thus eliminating one process step from the current ATJ process. Further, coupling the severely endothermic ethanol dehydration with exothermic C-C bond formation results in more energy efficient processing. Additional intensification and energy savings will stem from incorporating this new ethanol to n-butene catalyst technology within the ATJ process implemented using a microchannel reactor platform. Due to recent advances in microchannel manufacturing methods and associated cost reductions we believe the time is right to adapt this technology toward new commercial bioconversion applications.

02 PETROLEUM↗

DOE OSTI2020

Substitution of Co with Ni in Co/Al 2 O 3 Catalysts for Fischer–Tropsch Synthesis

The effect of cobalt substitution with nickel was investigated for the Fischer–Tropsch synthesis reaction. Catalysts having different Ni/Co ratios were prepared by aqueous incipient wetness co-impregnation, characterized, and tested using a continuously stirred tank reactor (CSTR) for more than 200 h. The addition of nickel did not significantly modify the morphological properties measured. XRD, STEM, and TPR-XANES results showed intimate contact between nickel and cobalt, strongly suggesting the formation of a Co-Ni solid oxide solution in each case. Moreover, TPR-XANES indicated that nickel addition improves the cobalt reducibility. This may be due to H 2 dissociation and spillover, but is more likely the results of a chemical effect of intimate contact between Co and Ni resulting in Co-Ni alloying after activation. FTS testing revealed a lower initial activity when nickel was added. However, CO conversion continuously increased with time on-stream until a steady-state value (34%–37% depending on Ni/Co ratio) was achieved, which was very close to the value observed for undoped Co/Al 2 O 3 . This trend suggests nickel can stabilize cobalt nanoparticles even at a lower weight percentage of Co. Currently, the cobalt price is 2.13 times the price of nickel. Thus, comparing the activity/price, the catalyst with a Ni/Co ratio of 25/75 has better performance than the unpromoted catalyst. Finally, nickel-promoted catalysts exhibited slightly higher initial selectivity for light hydrocarbons, but this difference typically diminished with time on-stream; once leveling off in conversion was achieved, the C 5+ selectivities were similar (≈ 80%) for Ni/Co ratios up to 10/90, and only slightly lower (≈ 77%) at Ni/Co of 25/75.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Electrolyte and Cutoff Potential Effects on Cycle Life of Li4Ti5O12/LiNi0.9Mn0.1O2 Batteries for Behind-the-Meter Storage Applications

Behind-the-Meter Storage (BTMS) is a stationary battery energy storage system that is connected to the electrical distribution system on the customer's side of the utility's service meter. BTMS systems are used to store electrical energy from the grid as well as inconstant, renewable energy, such as local solar and wind generation. A successful BTMS system will allow the customer to pair their energy generation and storage to optimize electrical consumption from the grid, improving reliability and minimizing cost. For BTMS applications, batteries must be designed and optimized with different set of criteria from other leading segments of the Li-ion battery market, like transportation, due the system being stationary and proximal to the residential or commercial building it's benefitting. BTMS applications prioritize safety, cost (low/no-critical materials), reliability (20-year calendar life), and durability (10,000 cycle life), while having the ability to (minimally) compromise energy density and rate capability. Lithium titanate (Li4Ti5O12-, LTO) is a promising anode candidate for BTMS applications due to its high safety and capacity retention, while maintaining a reasonable 160 mAhg-1 reversable capacity and composition of relatively abundant materials. (1) Specifically, LTO has a high working voltage which helps to prevent Li dendrite formation, improving safety. Furthermore, LTO also has negligible lithiation-based volume change, leading to less mechanical pulverization, or loss of active material, upon cycling. For the cathode, materials with little or no Co are of high interest due to the high cost and low abundance of Co. LiMn2O4 (LMO) has been paired with LTO for BTMS applications in the past due to its safety, low cost (abundancy), and reasonably high operating voltage. (2-4) However, the low capacity of LMO limits energy density and specific energy. While not the highest priority for BTMS applications, increasing energy density will enable deployment in space constrained BTMS applications and decrease total cost. LiNi0.9Mn0.1O2 (LN-MO) is a recently developed material with promise due to its high operating voltage and relatively low price. (5) However, Ni-rich layered oxides, including LNMO, tend to struggle with capacity retention during high-voltage cycling due to mechanical pulverization, irreversible phase transitions, and unstable solid-electrolyte interphase. The study presented here focuses on building an understanding of how electrolyte solvent and varied cutoff potentials will impact the cycle life of LTO/LN-MO cells. Specifically, a comparison is provided between ethylene carbonate (EC), ethyl methyl carbonate (EMC), fluoroethylene carbonate (FEC), and Gen2 electrolyte solvents with 1M Lithium hexafluorophosphate (LiPF6) salt, cycling to two upper termination potentials, 2.6V and 2.7V. Electrochemical testing and diagnostics (e.g., differential capacity analysis, area specific impedance, constant voltage hold, and rate capability) and post-mortem characterization will be used to understand the aging behavior and failure mechanisms of the 8 cell combinations (four electrolytes and two voltage cutoffs). Cells with FEC electrolyte showed a lower initial capacity compared to cells with Gen2, EMC, and EC cycling at both voltages; however, the cells with FEC showed consistent trends in capacity retention with 2.6V and 2.7V termination potentials, while the cells with the other electrolytes showed much higher rates of capacity loss when cycling to the higher voltage. These results indicate that FEC may play a role in improving durability of high-voltage, Ni-rich electrode systems for use in high-cycle applications, such as BTMS.

electrolyte↗

DOE OSTI2024

Site-specific Design Case Study for Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels

Hydrothermal liquefaction (HTL) is a thermal process that converts wet biomass to renewable hydrocarbon fuel blendstocks (i.e., renewable naphtha, renewable diesel, and sustainable aviation fuel (SAF)). It can utilize a wide range of pure and blended wet feedstocks, including sewage sludge from water resource recovery facilities (WRRF), food and agriculture wastes, algae, fats, oils and greases (FOG) and blends of dry and wet wastes/feedstocks. Historically, techno-economic analysis (TEA) and annual state of technology (SOT) assessments with standard economic assumptions used by the Bioenergy Technologies Office (BETO) were conducted for the wet waste HTL pathway leveraging experimental data collected from Pacific Northwest National Laboratory’s (PNNL) continuous flow reactor systems. The objective of the SOT assessment has been to guide and track progress of BETO’s HTL research and development (R&D) toward reduced cost and greenhouse gas (GHG) emissions for the pathway. However, gaps exist between BETO’s traditional SOT updates and the needs of key external stakeholders that – if addressed – will accelerate technology adoption. This Business Case Study aims to bridge this gap by providing an updated design, TEA, and LCA based on PNNL’s FY23 R&D with added analyses and information that provide enhanced relevance for stakeholders of the HTL technology. This includes specific siting, regional wet waste resource inventory and transportation cost analyses, fuel market information, sustainable fuel policy impacts, economic metrics of net present value (NPV) and internal rate of return (IRR), greenhouse gas (GHG) emissions analysis, and statistical analysis of cost and technical uncertainties of the HTL plant design. The study focuses on the “Detroit combined statistical area (CSA)” region for siting of a wet waste HTL plant adjacent to the Great Lakes Water Authority (GLWA) facility with guidance from industry participants. Regional resource and siting analyses were conducted to identify feedstock availability, scale, and cost, as well as a beneficial site location. TEA with detailed rigorous capital cost estimation for the specific site application was conducted to evaluate the key economic metrics of most value to industrial partners. These include total capital investment, operating costs, minimum fuel selling price (MFSP) of the biocrude and fuel blendstock, and NPV and internal rate of return IRR with sustainable fuel credits. Life cycle analysis was conducted to evaluate the supply chain greenhouse gas (GHG) emissions for the wet waste HTL process as compared with petroleum derived diesel. This study is also informed by years of R&D and process de-risking learnings and was conducted with a basic engineering HTL plant design and costing that akin to a “first-of-a-kind” plant economics. This differs from our conventional “nth plant ” SOT assessments. Specifically, the HTL process model has been updated with more operationally reliable methods for feed heating and phase separations. Further, we have implemented additional spare equipment for redundancy, a more rigorous installed equipment cost estimation approach, and additional costs associated with feed formatting and delivery, building, piping and site development. An Excel-based cost sheet based on the basic engineering design is also released alongside the report that allows users to conduct customized TEA with their own feed composition and financial assumptions.

09 BIOMASS FUELS↗

DOE OSTI2024

Supporting data for Site-specific Design Case Study for Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels

Li, Shuyun↗

DOE OSTI2020

Rapid and Efficient Arsenic Removal by Iron Electrocoagulation Enabled with in Situ Generation of Hydrogen Peroxide

Millions of people are exposed to toxic levels of dissolved arsenic in groundwater used for drinking. Iron electrocoagulation (FeEC) has been demonstrated as an effective technology to remove arsenic at an affordable price. However, FeEC requires long operating times (~hours) to remove dissolved arsenic due to inherent kinetics limitations. Air cathode Assisted Iron Electrocoagulation (ACAIE) overcomes this limitation by cathodically generating H 2 O 2 in situ. In ACAIE operation, rapid oxidation of Fe(II) and complete oxidation and removal of As(III) are achieved. Here, we compare FeEC and ACAIE for removing As(III) from an initial concentration of 1464 μg/L, aiming for a final concentration of less than 4 μg/L. We demonstrate that at short electrolysis times (0.5 min), i.e., high charge dosage rates (1200 C/L/min), ACAIE consistently outperformed FeEC in bringing arsenic levels to less than WHO-MCL of 10 μg/L. Using XRD and XAS data, we conclusively show that poor arsenic removal in FeEC arises from incomplete As(III) oxidation, ineffective Fe(II) oxidation and the formation of Fe(II–III) (hydr)oxides at short electrolysis times (<20 min). Finally, we report successful ACAIE performance (retention time 19 s) in removing dissolved arsenic from contaminated groundwater in rural California.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

mzPeak: Designing a Scalable, Interoperable, and Future-Ready Mass Spectrometry Data Format

Advances in mass spectrometry (MS) instrumentation, such as higher resolution, faster scan speeds, and improved sensitivity, have significantly increased the volume and complexity of data. The growing adoption of imaging and ion mobility further amplifies these challenges across MS-based omics fields, including proteomics, metabolomics, and lipidomics. While these technologies unlock new possibilities, they also present significant challenges in data management, storage, and accessibility. Existing open formats, such as the XML-based community standards mzML and imzML, struggle to meet the demands of modern MS workflows due to their large file sizes, slow data access, and limited metadata support. Vendor-specific formats, while optimized for proprietary instruments, lack interoperability, comprehensive metadata support and long-term archival reliability. This white paper lays the groundwork for mzPeak, a next-generation community data format designed to address these challenges and support high-throughput, multi-dimensional MS workflows. By adopting a hybrid model that combines efficient binary storage for numerical data and both human and machine-readable metadata storage, mzPeak will reduce file sizes, accelerate data access, and offer a scalable, adaptable solution for evolving MS technologies. For researchers, mzPeak will enable enhanced interoperability across platforms, seamless support for complex workflows including ion mobility and MS imaging, and faster data access compared to existing community formats such as mzML. Its design will ensure data is managed in compliance with regulatory standards, essential for applications such as precision medicine and chemical safety, where long-term data integrity and accessibility are critical. For vendors, mzPeak provides a streamlined, open alternative to proprietary formats, reducing the burden of regulatory compliance while aligning with the industry's push for transparency and standardization. By offering a high-performance, interoperable solution, mzPeak positions vendors to meet customer demands for sustainable data management tools which will be able to handle emerging and future data types and workflows. mzPeak aspires to become the cornerstone of MS data management, empowering researchers, vendors, and developers to innovate and collaborate more effectively.

data formats↗

DOE OSTI2025

Berkelium–carbon bonding in a tetravalent berkelocene

Interest in actinide–carbon bonds has persisted since actinide organometallics were first investigated for applications in isotope separation during the Manhattan Project. Transplutonium organometallics are rarely isolated and structurally characterized, likely owing to limited isotope inventories, a scarcity of suitable laboratory infrastructure, and intrinsic difficulties with the anaerobic conditions required. In this paper, we report the discovery of an organometallic “berkelocene” complex prepared from 0.3 milligrams of berkelium-249. Single-crystal x-ray diffraction shows a tetravalent berkelium ion between two substituted cyclooctatetraene ligands, resulting in the formation of berkelium–carbon bonds. The coordination in berkelocene resembles that of uranocene, and calculations show that the berkelium 5f orbitals engage in covalent overlap with the δ-symmetry orbitals of the cyclooctatetraenide ligand π system. Charge transfer from the ligands is diminished relative to uranocene and other actinocenes, which maximizes contributions from the stable, half-filled 5f 7 configuration of tetravalent berkelium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

94ND10 Intergranular Phase Analysis and Fabrication

The composition and phase fraction of the intergranular phase of 94ND10 ceramic is determined and fabricated ex situ. The fraction of each phase is 85.96 vol% Al 2 O 3 bulk phase, 9.46 vol% Mg-rich intergranular phase, 4.36 vol% Ca/Si-rich intergranular phase, and 0.22 vol% voids. The Ca/Si-rich phase consists of 0.628 at% Mg, 12.59 at% Si, 10.24 at% Ca, 17.23 at% Al, and balance O. The Mgrich phase consists of 14.17 at% Mg, 0.066 at% Si, 0.047 at% Ca, 28.69 at% Al, and balance O. XRD of the ex situ intergranular material made by mixed oxides consisting of the above phase and element fractions yielded 92 vol% MgAl 2 O 4 phase and 8 vol% CaAl 2 Si 2 O 8 phase. The formation of MgAl 2 O 4 phase is consistent with prior XRD of 94ND10, while the CaAl 2 Si 2 O 8 phase may exist in 94ND10 but at a concentration not readily detected with XRD. The MgAl 2 O 4 and CaAl 2 Si 2 O 8 phases determined from XRD are expected to have the elemental compositions for the Mg-rich and Ca/Si-rich phases above by cation substitutions (e.g., some Mg substituted for by Ca in the Mg-rich phase) and impurity phases not detectable with XRD.

36 MATERIALS SCIENCE↗

DOE OSTI2020

2018 Renewable Energy Grid Integration Data Book

The 2018 Renewable Energy Grid Integration Data Book identifies the status, key trends, challenges, and solutions of renewable energy grid integration in a highly visual format. It provides an overview of selected key grid integration metrics that represent complex interactions among generation characteristics, market rules, and environmental and safety factors, which may vary by geography, season, and time of day; and the data book presents metrics that either indicate how much variable renewable energy (VRE) is currently being integrated onto the grid or measure factors that may increase or decrease the challenges associated with integrating VRE generation onto the grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Geoanalytical Evaluation of Saline Storage (GEESS) Geodatabase v2.0

The Geoanalytical Economic Evaluation of Saline Storage (GEESS) geodatabase was developed to support the United States Department of Energy (DOE) and National Energy Technology Laboratory (NETL) in their geologic carbon storage efforts by characterizing saline geologic formations present in the FECM/NETL CO2 Saline Storage Cost Model (CO2_S_COM) [1]. Using publicly available literature and data, the GEESS geodatabase characterizes 57 geologic formations across the lower-48 U.S. states in what are called Fully Integrated Geodatabases (FIGs). The FIG is a vector polygon feature containing thousands or tens of thousands of individual polygons, which each contain discrete geologic parameter values. A list of the critical geologic parameters that are characterized in the GEESS geodatabase are described in the “Processing Steps and Workflow” part of the ReadMe file, as well as the Data Catalog accompanying the GEESS geodatabase. The FIG is the basis of the GEESS geodatabase and is the direct representation of the collected geologic data. In addition to the FIG, the GEESS system contains grid files. Due to the complexity of the FIGs, grids are used to sample the geologic data so they can be exercised within CO2_S_COM. The grid files contain the geologic data sampled from the FIG, as well as estimates of “Plume Uncertainty Diameter” and “First-year Break-even Price of CO2” derived from CO2_S_COM based on the GEESS grid data.

carbon↗

DOE OSTI2024

Decomposition characteristics of C4F7N-based SF6-alternative gas mixtures

C4F7N [2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanenitrile]/CO2 gas mixtures are being developed as an eco-friendly electrical insulator to replace SF6, the most potent greenhouse industrial gaseous dielectric. However, recent studies have reported complicated and often conflicting decomposition pathways for C4F7N/CO2 gas mixtures, which has raised concerns. In this work, the decomposition characteristics of C4F7N/CO2 gas mixtures were studied comprehensively by both designed computations and experiments. Computations were performed starting from fundamental propositions of C4F7N/CO2 decompositions, which were further experimentally verified by pyrolysis, long-term thermal aging with/without catalytic materials (industrial-grade molecular sieves 4A), and electrical decomposition by spark discharge. The results of both computations and experiments suggest that in an ideal thermal decomposition, C4F7N is likely to decompose into C2F6 and small fluoronitriles first at high temperatures. The generation of C3F6 and C2N2 from C4F7N thermal decomposition at lower temperatures appears because of the catalytic effect of incompatible materials, for example, the industrial-grade molecular sieves 4A that we tested. The electron impact dissociation of C4F7N plays an important role in C4F7N electrical decomposition, leading to additional formation of distinctive small molecules of CF4 and C2N2 of low concentrations. It was pointed out based on a real arcing test in a load disconnector that the decomposition of C4F7N gas mixtures in real applications will be at a much moderate and manageable rate than what was obtained from the highly accelerated laboratory tests presented in this work. The signatures of decomposition products extracted in this study provide invaluable guidance for developing decomposition-based diagnosis and fixation of decomposition byproducts toward SF6-free power grids.

Physics↗

DOE OSTI2022

Performance and Economic Analysis of Organosolv Softwood and Herbaceous Lignins to Activated Carbons as Electrode Materials in Supercapacitors

In this work, yellow pine (YP, softwood) and switchgrass (SG, grass) lignins were extracted as a coproduct of an organosolv γ-valerolactone (GVL) biorefinery that also produces biofuels and furfural. The extracted lignins were converted to carbon precursors for synthesizing porous activated carbon electrodes for high energy-density supercapacitors. This research details the impact of lignin composition on the derived porous structures and electrochemical properties of activated carbons. Lignin precursors with various syringyl (S) to guaiacyl (G) contents were characterized using 31 P nuclear magnetic resonance (NMR) and two-dimensional 1 H‒ 13 C NMR. A two-step activation process, using steam and carbon dioxide as the activating agents, enabled the formation of porous carbons structures with high surface area. The capacitive behavior of supercapacitors was systematically characterized by cyclic voltammetry, charge-discharge cycling, and electrochemical impedance spectroscopy. The specific capacitance of YP and SG capacitors reached 367 and 221 F g −1 , respectively. Both types of capacitors demonstrated remarkably stable capacitance (capacitance retention >90%) along with excellent Coulombic efficiency (>99%) over 10,000 cycles. Compared to SG electrode, the better electrochemical performance achieved with YP electrodes was mainly due to shorter diffusion path, improved ionic mobility, and increased active surface area. The inexpensive lignin-based porous electrodes synthesized in this work can be used for various electrochemical devices for improved performance, decreased cost, and enhanced durability. This work also demonstrates that the selection of feedstock and appropriate processing conditions can tailor the structure of carbon composites for targeted applications. Techno-economic analysis indicates that YP and SG activated carbons can be produced at a minimum selling price of $8,493 and $6,670 per ton, respectively, which is competitive with the commercially available supercapacitor-grade activated carbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗