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At least 307 records · Page 17

Next-Generation Performance-Based Regulation. Volume 1: Introduction - Global Lessons for Success; Volume 2: Primer - Essential Elements of Design and Implementation; Volume 3: Innovative Examples from Around the World

Performance-based regulations (PBRs) provide a regulatory framework to connect goals, targets, and measures to utility performance or executive compensation. Well-designed PBRs provide incentives for utility performance, benefiting consumers and utility owners alike. This report considers the role of both PBRs and more discrete performance incentive mechanisms (PIMs) in 21st century power sector transformation. Innovative technologies are transforming the way electricity is generated, delivered, and consumed. PBRs have the potential to realign utility, investor, and consumer incentives and mitigate emerging challenges to the utility business model, renewable integration, and even cyber security.The goals of PBRs in the form of multi-year rate plans are in many respects the same in terms of providing reasonably priced and reliable service to customers. However, today's technologies have changed, and there is more emphasis on clean energy. Thus, the pathways and the potential outcomes are different than they were in the 20th century when centralized generator stations and large infrastructure additions dominated the utility landscape. Given unprecedented changes underway in the electricity sector, PBRs - by specifying expectations of utility performance and outcomes for consumers, while staying agnostic to the exact means of delivery - constitute a form of prescient regulation that harnesses disruption. PBRs are one tool in a broader toolbox in the transition toward flexible regulatory and market structures that rewards utilities that adapt or evolve in reaction to market and technology change. PBRs and PIMs have great value for the electric industry when designed well and can be applied to many different situations. How exactly PBR mechanisms are most effectively enacted will vary based on the utility ownership model, institutional arrangements, and a variety of other local factors. PBRs should be tailored to the needs and goals of each jurisdiction, and perhaps each utility, to most effectively achieve the needs of a 21st century power grid in that jurisdiction. Presented in three volumes, this report highlights the lessons learned from their evolving history, explores essential elements of their design and implementation as well as considerations for how they may be best applied, and examines leading examples of PBRs from the United Kingdom, New York, Denmark, Mexico, and South Africa. The full report, 'Next-Generation Performance Based Regulation - Emphasizing Utility Performance to Unleash Power Sector Innovation,' published in September 2017, can be accessed at https://www.nrel.gov/docs/fy17osti/68512.pdf.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Advances in electrosynthesis for a greener chemical industry

As nations unite to curb anthropogenic greenhouse gas emissions, the decarbonization of the chemical industry has been propelled to the forefront of scientific research. Renewable electricity will play a central role in this effort. In addition to powering chemical plants and allowing for the sustainable production of heat to drive thermocatalytic processes, renewable electricity also provides the chemical industry with opportunities to engage in the sustainability revolution and broadly reduce its environmental footprint through breakthrough innovations in direct electrochemical transformations. The electrification of chemical synthesis—electrosynthesis—is a promising route to promote sustainability without compromising economic competitiveness. Electrosynthesis uses electrons both as an energy source to drive reactions and as a green reagent for chemical reductions and oxidations under ambient conditions. Therefore, it holds tremendous potential (pun intended) to increase selectivity to desired products, open green reaction pathways for challenging transformations (e.g., Birch reduction, epoxidations, coupling reactions), and reduce chemical waste.

08 HYDROGEN↗

Port Gamble S'Klallam Tribe Strategic Energy Plan

The Port Gamble S'Klallam Tribe's Strategic Energy Plan (SEP) details the outcomes and efforts of a 1.5-year Energy Technology Innovation Partnership Program (ETIPP) project. This collaboration involved the Port Gamble S'Klallam Tribe, Spark Northwest, the Pacific Northwest National Laboratory (PNNL), and the National Renewable Energy Laboratory. Project partners supported the Tribe in identifying key energy research focus areas and the Tribe's energy vision. As the technical lead on the project, PNNL led a series of research initiatives to evaluate potential pathways for the Tribe to achieve its energy goals, subsequently providing associated recommendations. The SEP offers a comprehensive analysis encompassing several critical aspects including: -The Tribe's current energy landscape -Availability of renewable resources -Potential microgrid designs, developed by Säzän Group -Critical infrastructure analysis -Electric vehicle integration -An energy workforce development framework, led by Spark Northwest The analysis results come with recommended next steps, categorized by implementation timeframe (short-term, medium-term, long-term) and priority.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Idaho national laboratory to demonstrate collaboration first versus competition to accelerate achieving a secure clean energy future by 2031

Idaho National Laboratory (INL) announced at COP27 it would reach net zero greenhouse gas (GHG) emissions by 2031. As a Nuclear, Energy and Environment, and National Homeland Security laboratory, the predominant solution to closing the clean energy gap will include nuclear as a safe, clean, reliable and affordable electricity source with the additional benefit of producing heat and hydrogen to fuel INL’s large transportation fleet. INL’s collaboration first vs. competition is essential to the program’s success. The focused actions in INL’s Nuclear Roadmap include: Infrastructure, Licensing/Regulatory, Financial, Time to Market, Fuel Cycle and Public Confidence/Communications. The roadmap also includes nuclear technology innovations and creative partnerships with utility providers, regulators, businesses, community members, and Indigenous Peoples to accelerate deployment of advanced reactors. Through development of the Net-Zero Nuclear Roadmap, INL will offer a model to provide safe and secure energy for the nation and the world by: (1) establishing the necessary infrastructure on its 890-square mile site to support demonstration, (2) showing proven pathways through the licensing and regulation process, (3) partnering with utilities to ensure commercial application, and (4) collaborating with industry to site new technologies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Electron-Donating para -Substituent (X) Enhances the Water Oxidation Activity of the Catalyst Ru(4'-X-terpyridine)(phenanthroline-SO 3 ) +

Recently, our group has developed a Ru-based water oxidation catalyst (WOC) with pendant sulfonate (1, Ru(4'-X-terpyridine)(phenanthroline-SO 3 )OTf (X = H, 1a) that shows high activity under both sacrificial oxidant (CAN, Ce(NH 4 ) 2 (NO 3 ) 6 , Ce IV ) and electrocatalytic conditions, in both acidic and neutral media. Here, we demonstrate that the functionalization of the 4'-X-terpyridine ligand with an electron-donating substituent X = OEt (1b) makes potentials of Ru II /Ru III redox catalysis more negative, whereas when X = NO 2 (1c) and CF 3 (1d), potentials are more positive. For 1b, full conversion of the sacrificial oxidant Ce IV occurred in 0.4 h (7 h for 1a), with an initial rate of 2.07 μmol O 2 s –1 and a turnover frequency of 7.6 s –1 , which is 30-fold faster than that for 1a at [cat] 0 = 20 μM. Under electrocatalytic conditions, water oxidation by 1b is three times faster than that by the parent catalyst 1a at close to the same potential. Extensive computations have identified differences in the initial PCET steps of the water oxidation by catalysts 1a, 1b, and 1d, and demonstrated the increased probability of the O 2 formation via the oxide relay pathway in the order 1b< 1a < 1d.

14 SOLAR ENERGY↗

BETO 2021 Peer Review - Cell Free and Immobilization Technologies (CFIT)

Today, several key factors negatively impact the production of fuels and chemicals from renewable sources. Common hindrances in the biological production of biochemicals are: (1) end-product or intermediate toxicity to the microbial biocatalyst, (2) the diversion of carbon to biomass formation, and (3) co-production of undesired byproducts. A particularly attractive alternative is to eliminate the biocatalyst entirely and instead operate the desired metabolic pathways in isolation, thus circumventing the roadblocks of biological toxicity, lower yields, and lack of specificity. However, cell-free enzyme systems still suffer from low productivities owing in part to the effects of free diffusion of intermediates, lack of long term enzyme stability, cofactor cost or inefficient recycling rates, and finally, the cost of enzyme production/purification. This project represents a new effort to propose innovative and cost competitive routes to producing biochemicals from a variety of feedstocks using cell free approaches. These routes will help reduce the current risk and cost associated with classical cell free production. Cell free technologies show promise for application to the production of toxic/inhibitory products or products difficult to separate from microbial growth media and can help reduce the production barriers in multiple areas of biological conversion of feedstocks to biochemicals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Technology pathways for energy- and water-efficient controlled environment agriculture: A review of technologies, implementation pathways, and regional use cases

Controlled Environment Agriculture (CEA) offers high-yield, climate-resilient food production, but high energy and resource demands challenge its sustainability. This paper synthesizes technologies that can improve outcomes across six categories—energy, CO 2 utilization, building envelope, hardware, water, and process—plus colocation strategies. We evaluate 80 technologies and define ten implementation pathways bundling complementary technologies to reduce energy use, optimize water consumption, and minimize emissions. Regional application is demonstrated through five U.S. case studies spanning different climates. A logic framework guides pathway selection for case studies based on climate, infrastructure, and regulatory context, informing context-sensitive technology deployment. Results show energy intensity reductions of 3–55 %, ranging from energy management programs to comprehensive lighting retrofits; water savings of 20–40 % through closed-loop recirculation; and emissions reductions of 3–100 %, with strategic energy management achieving 3–5 % and renewable electricity paired with electrified heating achieving up to 100 %. Text mining revealed that energy, hardware, and process technologies account for 91 % of literature coverage. Water, building envelope, and CO 2 utilization remain underexplored, indicating priorities for future research. This integrative approach to technology assessment supports growers, developers, and policymakers in aligning CEA system design with local conditions, improving resource efficiency and addressing gaps in cross-domain technology coverage.

Controlled environment agriculture↗

Pumped-Storage Hydropower using Abandoned Underground Mines (PSH-AUM) as an Innovative Energy Storage Technology for Fossil-Integrated Systems

Pumped-storage hydropower (PSH) provides around 95% of all utility-scale energy storage in the U.S. and globally. Additional deployment of PSH is hampered by excessively long permitting and commissioning requirements and is constrained to locations for which natural topography provides suitable elevation relief between the upper and lower reservoirs (the ΔH challenge). The purpose of this research was to evaluate Pumped-Storage Hydropower using Abandoned Underground Mines (PSH-AUM) as a means to solve the ΔH challenge and initiate the commercialization pathway for a promising new energy storage technology. Four primary tasks were conducted: Screening and ranking of candidate sites for project development; multiphase reservoir modeling to evaluate mine performance; techno-economic analysis and preliminary designs for PSH-AUM systems integrated with fossil-fuel power units; and stakeholder engagement to identify pathways to commercialization of this new technology. Key results were achieved in each of the four primary tasks. Candidate site screening determined that nearly 10,000 underground mines were spatially locatable, of which more than 100 sites appear suitable for integration with existing fossil power plants that are expected to remain in longer-term operation. Mine reservoir models were developed using PNNL’s STOMP simulator and parameterized using candidate site data to evaluate interactions with the surrounding groundwater system and confirm the potential for some mines to accommodate inflows and outflows on the order of 100 m3/s over 8-hour durations (1.6 GWh system) without excessive aqueous pressures. Techno-economic analysis resulted in a project cost optimization scheme to identify key sensitivities and the development of preliminary designs that can minimize overall costs of deployment. Finally, stakeholder engagement with industry, state government, and local economic development leaders confirmed the viability of PSH-AUM as a promising new technology. Our Phase I project results suggest that PSH-AUM technology has a domestic market potential on the order of $100+ Billion with ample space for technology development to commercialization within the next decade.

13 HYDRO ENERGY↗

Microbial production of fuels, commodity chemicals, and materials from sustainable sources of carbon and energy

Anthropogenic carbon emissions are driving rapid changes to the earth's climate, disrupting whole ecosystems and endangering the stability of human society. Innovations in engineered microbial fermentation enable the fossil resource-free production of fuels, commodity chemicals, and materials, thereby reducing the carbon emissions associated with these products. Microorganisms have been engineered to catabolize sustainable sources of carbon and energy (i.e., plant biomass, plastic waste, and one-carbon feedstocks) and biosynthesize carbon-neutral or carbon-negative products. These engineering efforts exploit and optimize natural biological pathways or generate unnatural pathways which can biosynthesize chemicals that have not yet been accessed using synthetic chemistry. Further, recent advances in microbial fermentation seek not only to maximize the titer, rate, and yield of desired products, but also to tailor microbial catabolism to utilize inexpensive feedstocks. Ultimately, these advances aim to lower the cost of bioproduction so that microorganism-derived chemicals can be economically competitive with fossil-derived chemicals.

09 BIOMASS FUELS↗

Rational designs to enable 10-min fast charging and long cycle life in lithium-ion batteries

A daunting challenge in the design of lithium ion batteries (LiBs) is enabling 10-min extreme fast charging (XFC) while achieving appreciable charge acceptance and cycle life. This desirable outcome requires both a comprehensive understanding of LiB operation and aging behavior at different length scales and careful optimization. Lithium plating has been a critical bottleneck because, at XFC rates, it consumes cyclable lithium causing distinct aging and safety concerns even in moderate-loading LiBs. Here, we propose combining multiple solutions, including materials-to-electrode design-to-charging protocols, that are intended to overcome limitations in lithium-ion transport in the electrolyte phase, thus enabling 10-min XFC in LiBs. Some implemented strategies include cathode chemistry, optimized carbon binder domain in the cathode, dual layer anode design, improved separator and advanced electrolyte. Further, innovative charging protocols in moderately loading (~3 mAh/cm 2 anode/2.7 mAh/cm 2 cathode) single-layer pouch cells are proposed, together with demonstrated 10-min XFC with higher charge acceptance between 87.3 and 92.1% (or 2–2.1 mAh/cm 2 ) for 600 cycles without lithium plating. This methodical study with well-defined cells shows promise in combining multiple solution strategies to enable 10-min XFC, charting a pathway to achieve XFC in higher-loading energy-optimized LiBs.

25 ENERGY STORAGE↗

A Review of Distributed Wind Interconnection Technology and Standards

The objectives of this report are to discuss the uniqueness of power converters in distributed wind (DW), identify challenges in complying with existing standards, prioritize technological innovations to facilitate interconnection of DW energy systems, and, where necessary, propose potential clarifications or revisions to standards. This report evaluates IEEE 1547-2018, IEEE 1547.1-2020, and UL 1741 SB standards and their implications for DW. A standards review and interviews of DW industry stakeholders were conducted to identify challenges in the application of current standards to DW. The study concludes with a combination of recommendations of pathways towards facilitating DW product commercialization and DW interconnection, which draws on participation from multiple stakeholders in the space. These solutions can continue to be explored to improve DW standards compliance, improve the applicability of the standards to DW, reduce certification testing barriers, and ensure the safe and reliable operation of DW energy resources and electric power systems.

17 WIND ENERGY↗

Mechanical Response and Processability of Wet-Laid Recycled Carbon Fiber PE, PA66 and PET Thermoplastic Composites

The interest in recycled carbon fiber (rCF) is growing rapidly and the supply chain for these materials is gradually being established. However, the processing routes, material intermediates and properties of rCF composites are less understood for designers to adopt them into practice. This paper provides a practical pathway for rCFs in conjunction with low cost and, for the most part, commodity thermoplastic resins, namely polyethylene (PE), polyamide 66 (PA66) and polyethylene terephthalate (PET). Industrially relevant wet-laid (WL) process routes have been adopted to produce mats using two variants of WL mats, namely (a) high speed wet-laid inclined wire to produce broad good ‘roll’ forms and (b) 3DEPTM process patented by Materials Innovation Technologies (MIT)-recycled carbon fiber (RCF), now Carbon Conversions, which involves mixing fibers and water and depositing the fibers on a water-immersed mold. These are referred to as ‘sheet’ forms. The produced mats were evaluated for their processing into composites as ‘fully consolidated mats’ and ‘non-consolidated’ as-produced mats. Comprehensive mechanical data in terms of tensile strength, tensile modulus and impact toughness for rCF C/PE, C/PA66 and C/PET are presented. The work is of high value to sustainable composite designers and modelers.

compression molding↗

Digital Microfluidics Sample Analyzer

Three innovations address the needs of the medical world with regard to microfluidic manipulation and testing of physiological samples in ways that can benefit point-of-care needs for patients such as premature infants, for which drawing of blood for continuous tests can be life-threatening in their own right, and for expedited results. A chip with sample injection elements, reservoirs (and waste), droplet formation structures, fluidic pathways, mixing areas, and optical detection sites, was fabricated to test the various components of the microfluidic platform, both individually and in integrated fashion. The droplet control system permits a user to control droplet microactuator system functions, such as droplet operations and detector operations. Also, the programming system allows a user to develop software routines for controlling droplet microactuator system functions, such as droplet operations and detector operations. A chip is incorporated into the system with a controller, a detector, input and output devices, and software. A novel filler fluid formulation is used for the transport of droplets with high protein concentrations. Novel assemblies for detection of photons from an on-chip droplet are present, as well as novel systems for conducting various assays, such as immunoassays and PCR (polymerase chain reaction). The lab-on-a-chip (a.k.a., lab-on-a-printed-circuit board) processes physiological samples and comprises a system for automated, multi-analyte measurements using sub-microliter samples of human serum. The invention also relates to a diagnostic chip and system including the chip that performs many of the routine operations of a central labbased chemistry analyzer, integrating, for example, colorimetric assays (e.g., for proteins), chemiluminescence/fluorescence assays (e.g., for enzymes, electrolytes, and gases), and/or conductometric assays (e.g., for hematocrit on plasma and whole blood) on a single chip platform.

Pollack, Michael G.↗

Integrating Carbon Capture, Utilization, & Sequestration into Chemical Pulp Mills

The U.S. pulp and paper industry presents a unique and largely untapped opportunity for large- scale carbon dioxide removal (CDR). Unlike most industrial sectors, pulp mills rely heavily on biomass, meaning that much of their carbon emissions originate from atmospheric CO₂ that was recently captured by plants. If this biogenic CO₂ can be captured and permanently stored, pulp mills can be transformed from carbon emitters into net carbon removal facilities. This project was motivated by that opportunity and aimed to develop and evaluate integrated, low-cost strategies for capturing, utilizing, and sequestering CO₂ within existing chemical pulping operations. The scope of this work focused on four complementary innovations designed to integrate seamlessly into kraft pulp mill infrastructure: (1) in situ CO₂ capture within the recovery cycle, (2) oxy-fuel retrofitting of the rotary lime kiln to produce a high-purity CO₂ stream, (3) ex situ CO₂ capture and mineralization using pulp mill residues (dregs, grits, and lime mud), and (4) beneficial reuse of these residues as mineral carbonate fertilizers. The project combined process modeling, laboratory experimentation, life cycle assessment (LCA), and field trials to evaluate the technical feasibility, economic viability, and environmental impact of these approaches. The results demonstrate that pulp mills can serve as effective platforms for carbon removal when equipped with integrated carbon capture systems. Process modeling showed that combining sodium spiking with oxy-fuel calcination significantly enhances CO₂ capture efficiency while reducing costs by up to 31% compared to conventional configurations. Experimental work further revealed that calcination behavior in high-CO₂ environments differs substantially from traditional systems, leading to the development of a new kinetic model that predicts reaction rates under these conditions. This model provides essential design guidance for next-generation decarbonized lime kilns. In parallel, the project demonstrated that alkaline mineral residues generated during pulping operations can be repurposed as a sustainable alternative to agricultural lime. Across a wide range of soils in the southeastern United States, these materials performed equivalently to commercial lime in adjusting soil pH while offering lower greenhouse gas emissions and reduced cost. Field and greenhouse studies confirmed that crop and tree growth responses were comparable, supporting their viability as a drop-in replacement. This co-product pathway provides a practical utilization strategy that offsets costs and improves overall system economics. A major contribution of this project is the first comprehensive life cycle assessment of carbon removal in pulp and paper systems across multiple system boundaries. Results show that retrofitted mills can achieve carbon removal efficiencies ranging from 12% to 92%, depending on how the system is defined. This finding highlights a critical issue in carbon accounting: reported performance is highly sensitive to methodological choices. By explicitly quantifying these differences, this work provides valuable guidance for policymakers, carbon registries, and project developers working to standardize carbon removal metrics. From a commercialization perspective, the technologies investigated in this project are well- aligned with existing industrial infrastructure, minimizing the need for entirely new facilities. 3 DE-EE0009413 Industry engagement throughout the project—including collaboration with pulp and paper companies, equipment manufacturers, and carbon removal developers—has accelerated the transition from research to deployment. Notably, a commercial developer is actively pursuing carbon capture projects at pulp mills in the southeastern United States and has cited this research as a contributing foundation. The emergence of voluntary carbon markets and long-term offtake agreements further strengthens the business case for implementation. The broader public benefits of this work are significant. By enabling large-scale carbon removal using existing industrial systems, this approach offers a near-term pathway to reduce atmospheric CO₂ concentrations while supporting domestic manufacturing and rural economies. The reuse of industrial residues as fertilizers reduces reliance on mined materials, lowers costs for farmers, and decreases environmental impacts associated with conventional lime production. In addition, the project has supported workforce development by training graduate students and researchers in carbon capture technologies, helping to build capacity in a critical area of national interest. In conclusion, this project demonstrates that integrated carbon capture, utilization, and sequestration in pulp mills is both technically feasible and economically promising. By combining process innovation, experimental validation, and systems-level analysis, the work advances the understanding of how biomass-based industries can contribute to climate mitigation. The findings provide a strong foundation for commercial deployment and offer a scalable solution for transforming a major U.S. industry into a source of durable carbon removal.

09 BIOMASS FUELS↗

Recent Advances and Future Perspectives of Low-Concentration CO 2 Enrichment and Emerging Applications

Low-concentration carbon dioxide (LCCO 2 ) streams, ranging from ambient air to industrial flue gas, represent a significant yet underutilized carbon resource. This review examines recent advances in technologies for enriching LCCO 2 and enabling its integration into a wide range of applications. It covers emerging materials and processes for CO 2 capture, including immobilized amines, metal oxides, polymers, porous carbons, and zeolites, with a focus on performance metrics, regeneration strategies, and process intensification. Beyond capture, the review explores the direct utilization of LCCO 2 through reactive capture pathways enabled by novel catalysts and processes, as well as nonreactive applications, such as greenhouse cultivation, enhanced weathering, and sustainable agriculture. Additionally, this review highlights the role of LCCO 2 in enhancing critical metal recovery. Finally, the review outlines crucial future research directions necessary to fully realize LCCO 2 enrichment’s potential within circular carbon economies and critical material supply chains, paving the way toward a more energy-innovative and resource-resilient industrial sector. The findings are significant for researchers in academia, industry, and government, as well as the public interested in extending the value of LCCO 2 .

atmospheric chemistry↗

Economic Extraction and Recovery of REEs and Production of Clean Value-Added Products from Low-Rank Coal Fly Ash

TechConnect World Innovation Conference & Expo, Washington, DC, June 13–15, 2022. The University of North Dakota (UND) Energy & Environmental Research Center (EERC) teamed with Pacific Northwest National Laboratory; the North Dakota Industrial Commission Lignite Research Program; and commercial partners Basin Electric Power Cooperative, Great River Energy, and Southern Company to execute a Cooperative Agreement funded by the U.S. Department of Energy’s National Energy Technology Laboratory (NETL) focused on identifying unique pathways and pretreatments to extract rare-earth elements (REEs) from low-rank coal (LRC) ash in a more economical and environmentally benign manner than current methods. By focusing on minimizing process steps and consumptive use of extraction solutions, a tunable, economically viable process for REE extraction from LRC ash was developed.

01 COAL, LIGNITE, AND PEAT↗

The Case for Recycling: Overview and Challenges in the Material Supply Chain for Automotive Li-Ion Batteries

Lithium ion batteries (LIB) continue to gain market share in response to the increasing demand for electric vehicles, consumer electronics, and energy storage. The increased demand for LIB has highlighted potential problems in the supply chain of raw materials needed for their manufacture. Some critical metals used in LIB, namely lithium, cobalt, and graphite are scarce, are not currently mined in large quantities, or are mined in only a few countries whose trade policies could limit availability and impact prices. The environmental and social impacts of mining these materials have also drawn attention as production ramps up to meet the increased demand. Closed-loop systems with recycling at the end-of-life provide a pathway to lower environmental impacts and a source of high value materials that can be used in producing new batteries. Because environmental regulations concerning end-of-life batteries are not fully developed or implemented, most of these batteries currently end up in the landfills, with a very small number of spent batteries sent to the existing recycling facilities. However, with proactive regulations, an increasing supply of spent batteries, and innovations in recycling technologies, end-of-life batteries could supply a significant fraction of the materials needed for manufacturing of new LIB. This paper reviews the current state of the LIB manufacturing supply chain, addresses some issues associated with battery end-of-life, and sheds light on the importance of LIB recycling from the environmental and value chain perspectives. We also discuss the expected benefits of recycling on the global LIB supply chain.

25 ENERGY STORAGE↗

First-principles chemical kinetic modeling of methyl trans -3-hexenoate epoxidation by HO 2

The design of innovative combustion processes relies on a comprehensive understanding of biodiesel oxidation kinetics. The present study aims at unraveling the reaction mechanism involved in the epoxidation of a realistic biodiesel surrogate, methyl trans -3-hexenoate, by hydroperoxy radicals using a bottom-up theoretical kinetics methodology. The obtained rate constants are in good agreement with experimental data for alkene epoxidation by HO 2 . The impact of temperature and pressure on epoxidation pathways involving H-bonded and non-H-bonded conformers was assessed. As a result, the obtained rate constant was finally implemented into a state-of-the-art detailed combustion mechanism, resulting in fairly good agreement with engine experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗