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DOE OSTI2024

A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis

The American Chemical Society (ACS) selects two groups of graduate students each year to plan and host a one-day symposium at each national meeting (both fall and spring).This year our Graduate Student Symposium Planning Committee (GSSPC), composed of seven students from four universities, proposal entitled “A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis” was selected for the “Crossroads in Chemistry” ACS Meeting that will take place March 23-26, 2023 in Indianapolis, IN. All members of our GSSPC are affiliated with the DOE Fuels from Sunlight Energy Innovation Hub, with two from the Liquid Sunlight Alliance (LiSA) and five from the Center for Hybrid Approaches in Solar Energy to Liquid Fuels (CHASE). Here we request funds to support this symposium. This symposium will highlight research progress and perspectives in the solar fuels generation field and seeks to advance the four priority research objectives (PROs) established by the Department of Energy’s Office of Basic Energy Sciences (DOE-BES) Roundtable Report that are also central to many research goals within LiSA and CHASE. The symposium will consist of research presentations from 10 invited senior researcher speakers on topics such as molecular catalyst design, computational modeling of electron transfer systems, microenvironmental effects on CO2 reduction and H2O oxidation catalysis, and intelligent design of semiconductor interfaces with ample time for discussions. These research topics fit very well with the Solar Photochemistry supported research areas of “light-driven electron and energy transfer in condensed phase and interfacial molecular systems,” “electrocatalysis and photocatalysis of solar fuels reactions,” and “semiconductor photoelectrochemistry.” More broadly, this symposium seeks to advance the DOE-BES’s mission to: “support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules” by providing a diverse atmosphere where such research will be disseminated, discussed, and debated. There will be a strong focus on Diversity, Equity, and Inclusivity (DEI) in our symposium. Of our 10 speakers, 7 will be from underrepresented demographics in STEM, including 5 who identify as women. Furthermore, we have representatives from academia accompanied by one national lab scientist and one officer from the Office of Fossil Energy and Carbon Management at the DOE. All speakers will be holding a short DEI moment ahead of their talks. In order to support the career development of attending early career scientists, we will also be hosting a luncheon specifically for graduate students and postdocs to provide them opportunities to network with the distinguished speakers and other attendees. DOE funds for this symposium will be used to support the attendance and participation of 15 graduate students from US institutions by defraying travel and registration costs. These funds will promote engagement and conversation between early career scientists in the solar fuels field, while disseminating solar fuels research funded by and relevant to the DOE.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2023

A global perspective on bacterial diversity in the terrestrial deep subsurface

While recent efforts to catalogue Earth’s microbial diversity have focused upon surface and marine habitats, 12–20% of Earth’s biomass is suggested to exist in the terrestrial deep subsurface, compared to ~1.8% in the deep subseafloor. Metagenomic studies of the terrestrial deep subsurface have yielded a trove of divergent and functionally important microbiomes from a range of localities. However, a wider perspective of microbial diversity and its relationship to environmental conditions within the terrestrial deep subsurface is still required. Our meta-analysis reveals that terrestrial deep subsurface microbiota are dominated by Betaproteobacteria, Gammaproteobacteria and Firmicutes, probably as a function of the diverse metabolic strategies of these taxa. Evidence was also found for a common small consortium of prevalent Betaproteobacteria and Gammaproteobacteria operational taxonomic units across the localities. This implies a core terrestrial deep subsurface community, irrespective of aquifer lithology, depth and other variables, that may play an important role in colonizing and sustaining microbial habitats in the deep terrestrial subsurface. An in silico contamination-aware approach to analysing this dataset underscores the importance of downstream methods for assuring that robust conclusions can be reached from deep subsurface-derived sequencing data. Understanding the global panorama of microbial diversity and ecological dynamics in the deep terrestrial subsurface provides a first step towards understanding the role of microbes in global subsurface element and nutrient cycling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Progress of 3D network binders in silicon anodes for lithium ion batteries

Prompted by its overwhelming benefits, silicon (Si) has evolved as one of the most promising anode materials for high-capacity lithium-ion batteries (LIBs). However, some of the intrinsic drawbacks such as low ionic conductivity and inevitable volume change during the alloying/dealloying process seriously hamper the commercialization of Si-based anodes in LIBs. Among the several strategies to overcome the challenges of the Si anode, the development of designed polymeric binders is imperative for enabling stable and satisfactory performance. The improved cell performance due to the designed binders is recognized as an economical and practical approach, especially from the industrial perspective. In addition to their conventional role in integrating electrode components, binders also play a significant role in alleviating the unfavorable phenomenon of volume expansion, and ultimately stabilizing the Si anode and Si-electrolyte interphase. The polymer architecture of the binders significantly influences the binder performance, and three-dimensional (3D) network binders are generally more effective at coping with the stress resulting from the huge volume change of the Si anode. To develop advanced 3D binders, substantial research efforts have been made including various crosslinking strategies in the past decade. In this review, we focus on diverse crosslinking methods including chemical-, physical-, and topological-crosslinking for rationally designing network binders for Si anodes and take a glance at dynamic interactions to construct healable binders for long-term stability.

25 ENERGY STORAGE↗

DOE OSTI2025

Undergraduate Women in STEM Internship Program

In collaboration with the Universities Research Association, Inc. (URA), establishment of the Undergraduate Women in STEM Internship pilot program assists Fermi Research Alliance, LLC (FRA) with honoring its commitment to increasing gender, racial and ethnic workforce diversity. This focused initiative is intended to invite, support and yield a qualified pipeline of alumnae underrepresented in FRA’s science and technology management and technical staff positions. Interns in this program spend 10-12 weeks at Fermilab working under the direct leadership, guidance and supervision of scientists, engineers, computing professionals, technicians and staff across all directorates performing hands-on research. In addition, the intern cohort meets with mentors and advisors to grow their professional networks, to take part in engaging and inclusive intellectual discussions, to directly benefit from workplace resources, and to participate in professional development and social engagement opportunities. The design of each research project and the supervision, mentorship and evaluation is conducted by a scientific, engineering, computing professional at Fermilab.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials

Incorporating different anions with varied ionic sizes and charges is a rapidly growing approach to bring out unusual physical properties among various classes of solid-state materials, pnictides and chalcogenides in particular. This minireview is focused on hetero-anionic materials based on the pnictogens, which have been demonstrated to offer an impressive diversity of crystal chemistry and electronic structures. In addition, many pnictide oxides or oxypnictides, over the course of the last decade, have been shown to exhibit a broad spectrum of superconducting, magnetic, and semiconducting properties. However, the structural diversity of the mixed-anion materials is far greater than the several known structure types, or their variants, of the well-known layered superconductive materials. Therefore, with this treatise, we aim to provide a comprehensive overview of the crystal chemistry of pnictide oxides by recounting almost 40 different structures of such ternary and multinary compounds. In addition to the structural aspects, we also highlight some of the challenges associated with the synthesis, and briefly summarize reported, to date, physical properties of this remarkable class of solids.

crystal structure↗

DOE OSTI2024

Quantifying Dissolution Dynamics in Porous Media Using a Spatial Flow Focusing Profile

Abstract The diverse range of patterns in porous media formed by dissolution processes depends on the relative magnitude of flow, transport, and chemical reactions at pore surfaces. However, distinguishing between regimes often relies solely on qualitative, visual comparisons of emergent structures. Here, we propose a quantitative measure capable of identifying different regimes using the concept of the spatial flow focusing profile, which segments the medium into cross sections along the flow direction to calculate the flow focusing index for each section. We employ this measure in numerical simulations of a dissolving porous medium using a pore network model. We obtain a morphological phase diagram of dissolution patterns, which we characterize using the flow focusing profile. In particular, we demonstrate that analyzing the temporal changes in the profile allows one to quantitatively distinguish between wormholing and channeling. The transition between them is shown to be affected by the heterogeneity of the system.

58 GEOSCIENCES↗

DOE OSTI2023

Update on Our Action Plan for Equity, Inclusion, and Diversity in Publishing at JGR: Biogeosciences

We made a commitment to better include underrepresented members of our community in the publication pipeline of JGR: Biogeosciences. This commitment consists of regular updates on our policies and practices, and concrete actions we intend to implement over the next year. So far, our progress to tackle biases and ensure equitable research in the biogeosciences has focused on improving diversity of our associate editor and reviewer pools, increasing awareness of unconscious bias in peer-review, and promoting inclusion in global collaborations. In this update, we explore manuscript submissions and manuscript decisions by gender, and we present a pilot that aims to promote ethical and equitable global collaborations in resource-poor settings. Here, we end our editorial by presenting our next set of actions that we plan on completing over the next year, which include a more thorough analysis of reviewer demographics.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Strigolactones: diversity, perception, and hydrolysis

Abstract Strigolactones (SLs) are a unique and novel class of phytohormones that regulate numerous processes of growth and development in plants. Besides their endogenous functions as hormones, SLs are exuded by plant roots to stimulate critical interactions with symbiotic fungi but can also be exploited by parasitic plants to trigger their seed germination. In the past decade, since their discovery as phytohormones, rapid progress has been made in understanding the SL biosynthesis and signaling pathway. Of particular interest are the diversification of natural SLs and their exact mode of perception, selectivity, and hydrolysis by their dedicated receptors in plants. Here we provide an overview of the emerging field of SL perception with a focus on the diversity of canonical, non-canonical, and synthetic SL probes. Moreover, this review offers useful structural insights into SL perception, the precise molecular adaptations that define receptor-ligand specificities, and the mechanisms of SL hydrolysis and its attenuation by downstream signaling components.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Sustainable forest management for carbon, wood and biodiversity must consider natural disturbance regimes

Abstract Forests provide multiple benefits that include sequestering carbon, supporting biodiversity, and providing wood products. Managing temperate forests to achieve these benefits sustainably is challenging given the legacy of past human impacts, the complexity of forest development, and increasing but unpredictable disturbances. These intricacies prompted debate about the most effective management of temperate forests to achieve climate mitigation while sustaining forest productivity, regeneration, and diversity. Most research focused on management impacts under relatively stable environmental conditions, whereas forests are facing increasingly frequent and more severe climatic and biotic disturbances. Here, we used a regionally calibrated forest growth model to simulate the effects of forest management on carbon, biodiversity, and wood production under prevalent natural disturbances in the northeastern US. We developed scenarios combining forest management and disturbance regimes based on assumptions of species-specific tree regeneration and mortality rates. We compared passive management with no cutting that prioritizes maintaining existing forest trees with two common regional harvest practices: exploitative timber harvest that prioritizes short-term wood production and regenerative timber harvest that prioritizes regenerating biodiverse native forest tree seedlings. In the absence of natural disturbance, no cutting provides 41% higher forest carbon storage and 50% higher tree structural diversity after 100 years than exploitative or regenerative practices. The presence of drought, windstorm, pest, and disease disturbances altered these outcomes. Regenerative forest management provides 25% higher forest carbon storage and 26% higher tree structural diversity after 100 years than no cutting. Our results demonstrate that wood products and their carbon storage and fossil emission avoidance are important for determining the total climate benefits of forest management under natural disturbances. Our findings highlight that natural disturbance regimes should be considered when selecting management to promote multiple forest benefits, suggesting the need for tailored as opposed to one-size-fits-all policies to sustainably manage temperate forests worldwide.

Liu, Weier (ORCID:0000000265914239)↗

DOE OSTI2022

A critical assessment of solutions to the galaxy diversity problem

Galactic rotation curves exhibit a diverse range of inner slopes. Observational data indicates that explaining this diversity may require a mechanism that correlates a galaxy's surface brightness with the central-most region of its dark matter halo. Here, in this work, we compare several concrete models that capture the relevant physics required to explain the galaxy diversity problem. We focus specifically on a Self-Interacting Dark Matter (SIDM) model with an isothermal core and two Cold Dark Matter (CDM) models with/without baryonic feedback. In contrast to the CDM case, the SIDM model can lead to the formation of an isothermal core in the halo, and is also mostly insensitive to baryonic feedback processes, which act on longer time-scales. Using rotation curves from 90 galaxies in the Spitzer Photometry & Accurate Rotation Curves (SPARC) catalog, we perform a comprehensive model comparison that addresses issues of statistical methodology from prior works. The best-fit halo models that we recover are consistent with standard CDM concentration-mass and abundance matching relations. We find that both the SIDM and feedback-affected CDM models are better than a CDM model with no feedback in explaining the rotation curves of low and high surface brightness galaxies in the sample. However, when compared to each other, there is no strong statistical preference for either the SIDM or the feedback-affected CDM halo model as the source of galaxy diversity in the SPARC catalog.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Potential virus-mediated nitrogen cycling in oxygen-depleted oceanic waters

Viruses play an important role in the ecology and biogeochemistry of marine ecosystems. Beyond mortality and gene transfer, viruses can reprogram microbial metabolism during infection by expressing auxiliary metabolic genes (AMGs) involved in photosynthesis, central carbon metabolism, and nutrient cycling. While previous studies have focused on AMG diversity in the sunlit and dark ocean, less is known about the role of viruses in shaping metabolic networks along redox gradients associated with marine oxygen minimum zones (OMZs). Here, we analyzed relatively quantitative viral metagenomic datasets that profiled the oxygen gradient across Eastern Tropical South Pacific (ETSP) OMZ waters, assessing whether OMZ viruses might impact nitrogen (N) cycling via AMGs. Identified viral genomes encoded six N-cycle AMGs associated with denitrification, nitrification, assimilatory nitrate reduction, and nitrite transport. The majority of these AMGs (80%) were identified in T4-like Myoviridae phages, predicted to infect Cyanobacteria and Proteobacteria, or in unclassified archaeal viruses predicted to infect Thaumarchaeota. Four AMGs were exclusive to anoxic waters and had distributions that paralleled homologous microbial genes. Together, these findings suggest viruses modulate N-cycling processes within the ETSP OMZ and may contribute to nitrogen loss throughout the global oceans thus providing a baseline for their inclusion in the ecosystem and geochemical models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Measurements of a quantum bulk acoustic resonator using a superconducting qubit

Phonon modes at microwave frequencies can be cooled to their quantum ground state using conventional cryogenic refrigeration, providing a convenient way to study and manipulate quantum states at the single phonon level. Phonons are of particular interest because mechanical deformations can mediate interactions with a wide range of different quantum systems, including solid-state defects, superconducting qubits, and optical photons when using optomechanically active constructs. Phonons, thus, hold promise for quantum-focused applications as diverse as sensing, information processing, and communication. Here, we describe a piezoelectric quantum bulk acoustic resonator (QBAR) with a 4.88 GHz resonant frequency, which, at cryogenic temperatures, displays large electromechanical coupling strength combined with a high intrinsic mechanical quality factor, Q i ≈ 4.3 × 10 4 . Using a recently developed flip-chip technique, we couple this QBAR resonator to a superconducting qubit on a separate die and demonstrate the quantum control of the mechanics in the coupled system. Furthermore, this approach promises a facile and flexible experimental approach to quantum acoustics and hybrid quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Market Implications of Alternative Operating Reserve Modeling in Wholesale Electricity Markets

Pricing and settlement mechanisms are crucial for efficient resource allocation, investment incentives, market competition, and regulatory oversight. In the United States, Regional Transmission Operators (RTOs) adopts a uniform pricing scheme that hinges on the marginal costs of supplying additional electricity. This study investigates the pricing and settlement impacts of alternative reserve constraint modeling, highlighting how even slight variations in the modeling of constraints can drastically alter market clearing prices, reserve quantities, and revenue outcomes. Focusing on the diverse market designs and assumptions in ancillary services by U.S. RTOs, particularly in relation to capacity sharing and reserve substitutions, the research examines four distinct models that combine these elements based on a large-scale synthetic power system test data. Our study provides a critical insight into the economic implications and the underlying factors of these alternative reserve constraints through market simulations and data analysis.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Review—Earth-Abundant, Mn-Rich Cathodes for Vehicle Applications and Beyond: Overview of Critical Barriers

Broadening the portfolio of cathode active materials for Li-ion battery applications is now more important than ever. Recent focus on enabling diversity and security in supply chains, as well as concerns over sustainability of a massively growing energy storage market, have put emphasis on enabling more Earth-abundant cathode materials as an attractive strategy. With respect to relatively near-term options, manganese-based cathodes are particularly interesting. In this work, we discuss some of the challenges associated with advancing the development of manganese-based oxides and, in particular, those that take advantage of complex local structures and/or over-lithiated compositions. Discussion centers on the representative, lithium- and manganese-rich class of cathodes and considerations to future development are given that range from the atomic-scale to the electrode level.

25 ENERGY STORAGE↗

DOE OSTI2023

Late-Stage Research Development and Demonstration Sub-Activities Updates

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Late-Stage Research Development and Demonstration Sub-activities Updates

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Late-Stage Research Development and Demonstration Sub-activities Updates – FY24 Q3

Oak Ridge National Laboratory (ORNL), in collaboration with the Pacific Northwest National Laboratory (PNNL), the National Renewable Energy Laboratory (NREL), the Lawrence Berkeley National Laboratory (LBNL), and the Hummingbird Firm (a specialized consulting firm focused on promoting diversity, equity, and inclusion considerations), has initiated a national initiative known as the Heat Pump (HP) and Heat Pump Water Heater (HPWH) Field Validation Partnership. This effort involves active participation from numerous critical entities involved in research and market transformation within the field. The ORNL team is responsible for leading Late-Stage Research Development and Demonstration (LSRDD) among the four different topics. The overall outcomes of this project will be: (1) A structured Field Validation Partnership between DOE, the national labs, research, implementation, and market transformation organizations. This will result in unique way to coordinate field validation plans and collect relevant data from around the country into the HP and HPWH Field Validation Database. (2) The Field Validation Partnership will result in a continuous stream of information between DOE and the major industry players in the space of HPs and HPWHs. If desired, DOE could use this information to inform roadmaps related to HP and HPWH market adoption and research going forward. (3) The structure of this Partnership provides a mechanism for sharing lessons learned directly between Late-Stage RD&D, Building Integration Barriers, Regional Market and Policy and Workforce Development efforts. The result will be training content that is well-reviewed by the Partnership which will lead to a workforce that meets the industry’s quality and workforce supply demands. (4) The structure of this Partnership also provides an opportunity for regions to share lessons learned on policy and market transformation with each other through the Market and Policy core Committee. This report includes an update in Late-Stage Research Development and Demonstration.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

PowerAmerica (Final Technical Report)

The U.S. Department of Energy’s Advanced Manufacturing Office (predecessor to AMMTO) established PowerAmerica in December 2014 to develop and accelerate the adoption of wide bandgap (WBG) semiconductor chips and power electronics in manufacturing. The objective was to spark early commercialization of energy efficient products; educate and train the workforce; create high-tech jobs; and nurture the growth of the U.S. WBG semiconductor manufacturing industry. PowerAmerica isled by North Carolina State University by way of a five-year, $140M cooperative agreement with DoE. This private-public partnership with DoE includes member companies ranging from startups and small-medium enterprises to large system integrators, world-class universities, and national labs. The WBG power electronic ecosystem formed by our diverse membership is focused on using advanced manufacturing to 1) lower the cost of silicon carbide and gallium nitride semiconductor devices to be comparable to silicon devices; 2) demonstrate the system benefits and energy efficiency advantages of WBG semiconductor power electronics through system demonstrations that validate their effectiveness; and 3) build an education pipeline for a skilled workforce to meet the future demand for emerging WBG semiconductor markets — and enhance U.S. economic competitiveness globally. PowerAmerica was initially funded in six budget periods, each lasting 12 to 18 months. By the end of Budget Period 6 (August 2023), PowerAmerica had achieved its major objectives in technology development, semiconductor device cost reduction, ecosystem growth and engagement, and education and workforce development. Through strategic foundry investments, we helped to establish the first U.S. SiC foundry (X-FAB) and supported a lab (Microchip) to start SiC volume production. We’ve helped bring together companies from different parts of the supply chain, resulting in several successful new partnerships and business relationships. Through projects with some of the largest manufacturers of energy-intensive equipment in the U.S. — John Deere, GE, United Technologies, Raytheon, Carrier, Toshiba, and others — we have successfully demonstrated the energy and system benefits of WBG technology. We have also harnessed the unique capabilities and facilities of national labs — the Naval Research Laboratory, National Renewable Energy Laboratory, and Argonne National Laboratory — to help solve challenging technical problems for industry. Thanks to our many webinars, tutorials, annual events, and presence at major energy and electronics conferences around the world, the PowerAmerica name has become synonymous with WBG technology advancement. The commercial interest in WBG technology is higher than ever; companies and governments around the world have announced hundreds of millions of dollarsin future investment to build capacity — and compete with silicon in many markets and applications. We have trained hundreds of engineering students, from universities across the U.S., through hands-on projects and WBG coursework. Working professionals have also benefited through the years from our many targeted short courses, tutorials, and technical webinars. In short, PowerAmerica has made great strides in each of our key objectives, and the organization has been operating without government or NC State

14 SOLAR ENERGY↗