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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2025

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Triton Initiative: FY22 Communications, Outreach, and Engagement End-of-Year Report

The Department of Energy (DOE) Water Power Technologies Office (WPTO) Triton Initiative supports the advancement of the marine energy (ME) industry through environmental monitoring research and technology development. This report presents the results and analysis of the Triton Initiative’s communications, outreach, and engagement (TCOE) efforts in fiscal year 2022. The primary TCOE goals were to: (1) educate and raise awareness of ME and the role of Triton's environmental monitoring research in supporting the industry; (2) build trust with audiences through transparent communications and outreach; and (3) evaluate and refine TCOE tactics based on feedback and metrics. To support these goals, the TCOE team used multiple platforms and approaches. Notable achievements include: (1) 12 newsletter issues sent to 185 subscribers with an average open rate of 56.4%. (2) 10 Triton Stories, resulting in 2,871 collective views contributing to 46% of all Triton website views. (3) 78 Triton-specific social media posts, which generated a total of 81,896 impressions, 1,037 post-clicks, and 7,814 video views. (4) 6,320 Triton website views with increased search engine optimization ranking in several categories. (5) 3 Triton researchers interviewed as guests on two different podcasts, Water Women and Big Deep: An Ocean Podcast. (6) A Triton special issue of the Journal of Marine Science and Engineering (JMSE) featuring 10 peer reviewed publications. All articles ranked in the top 25%, and two in the top 5%, for digital attention of all research outputs scored by Altmetric. (7) A seven-part webinar series called Triton Talks to share and discuss research and results from the research published in the JMSE special issue. Triton leveraged unique opportunities, particularly the JMSE special issue, to disseminate research results to end users, educate stakeholders, and gain valuable feedback. These concerted communication efforts increased exposure across platforms ultimately resulting in greater reach and access across audiences. Based on audience analyses of webinar attendees and newsletter subscribers, the TCOE team was able to successfully engage with general audiences, research partners, and ME stakeholders, including subject matter experts from government agencies, research organizations, and the regulatory community. The TCOE task established channels to gather input and create opportunities for two-way communication with people engaged with Triton’s outreach efforts. The feedback received will enable the TCOE team to support its goals for ongoing evaluation of outreach and engagement tools while continuing to build trust in the ME community and educate diverse audiences about the impactful research conducted by the Triton Initiative. This report is a Triton Initiative Fiscal Year 2022 Quarter 4 Milestone Deliverable due to the DOE WPTO Sponsor on 9/30/2022. An updated version to include data through 9/30/2022 will be delivered in October 2022.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Field trials reveal the complexities of deploying and evaluating the impacts of yeast-baited ovitraps on Aedes mosquito densities in Trinidad, West Indies

The use of lure-and-kill, large-volume ovitraps to control Aedes aegypti and Aedes albopictus populations has shown promise across multiple designs that target gravid females (adulticidal) or larvae post-oviposition (larvicidal). Here we report on a pilot trial to deploy 10 L yeast-baited ovitraps at select sites in Curepe, Trinidad, West Indies during July to December, 2019. Oviposition rates among ovitraps placed in three Treatment sites were compared to a limited number of traps placed in three Control areas (no Aedes management performed), and three Vector areas (subjected to standard Ministry of Health, Insect Vector Control efforts). Our goal was to gain baseline information on efforts to saturate the Treatment sites with ovitraps within 20–25 m of each other and compare oviposition rates at these sites with background oviposition rates in Control and Vector Areas. Although yeast-baited ovitraps were highly attractive to gravid Aedes females, a primary limitation encountered within the Treatment sites was the inability to gain access to residential compounds for trap placement, primarily due to residents being absent during the day. This severely limited our intent to saturate these areas with ovitraps, indicating that future studies must include plans to account for these inaccessible zones during trap placement.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Band Gap Engineering and Metastable Phase Discovery in Cu 2 BaSnS 4– x Se x Nanocrystals via Topotactic Anion Exchange

Earth-abundant multinary inorganic chalcogenides, such as Cu 2 BaSnS 4–x Se x (CBTSSe), have emerged as promising absorbers for next-generation solar cells. However, accessing colloidal CBTSSe nanocrystals, including metastable polymorphs with more favorable optoelectronic properties, remains a critical synthetic challenge. Herein, we report the first use of topotactic anion exchange to access metastable crystal structures in soft chemistry syntheses. By varying the stoichiometry of selenium precursors, we directly synthesize Cu 2 BaSnS 4–x Se x (0 ≤ x ≤ 4) nanocrystals with a broad band gap tunability of 1.51–2.04 eV. At x = 4, a new metastable trigonal phase of Cu 2 BaSnSe 4 is isolated. This phase arises via an in-situ topotactic anion exchange from sulfur-rich Cu 2 BaSnS 4–x Se x intermediates, while retaining both the cation sublattice and overall nanocrystal morphology. The trigonal Cu 2 BaSnSe 4 exhibits a nearly direct band gap that is 280 meV lower than its thermodynamically stable orthorhombic counterpart, aligning more closely with the optimal band gap for single-junction solar cells. In contrast, a post-synthetic anion exchange route leads to the thermodynamically preferred orthorhombic polymorph, pointing to the critical nature of the in-situ transformation. Our findings open a versatile pathway for both polymorphic and morphological control in colloidal nanocrystals, expanding the synthetic design space for new optoelectronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Phosphoserine Charge State Drives Ion Condensation and Spatial Polyamine Presentation in Multirepeat Silaffin

Diatom silaffins direct silica biomineralization through heavily post-translationally modified repeat domains, yet how these modifications reshape the multirepeat conformational ensemble remains unknown. We report all-atom MD simulations of a 195-residue construct spanning repeats R1–R7 of Sil1p from Cylindrotheca fusiformis, carrying the full complement of native PTMs: phosphoserine (pSer), long-chain polyamines (LCPA), dimethyllysine (MLY), and trimethylhydroxylysine phosphate (TPL). We simulated three variants (Native, P1/singly deprotonated phosphate, and P2/doubly deprotonated phosphate) at two NaCl concentrations in triplicate for 500 ns each. All systems disorder from the AlphaFold 3 starting structure. Phosphate charge state, not ionic strength, is the dominant control of ensemble compaction and ion organization. Doubly deprotonated phosphate organizes an extensive Na + condensation shell (∼100 ions, 20% of box Na + ) and a heterogeneous bridging network that integrates both pSer and TPL phosphate groups. The resulting ensemble is compact with LCPA side chains exhibiting above-median solvent accessibility in 84% of simulation frames in P2 at 300 mM. This is higher than any other condition we simulated and indicates that polyamine groups are preferentially surface-presented in the most compact, ion-organized state. A charge-neutralization control confirms that this compact state is a structured intermediate maintained by the bridging network, not a simple collapsed globule. Here, this repeat-scale spatial organization is not captured by single-repeat peptide studies. Understanding the dynamics, mechanism, and spatial organization of PTM-rich silaffin at the repeat scale is a step closer to hierarchical biomimetic materials beyond simple silica morphologies.

Amines↗
DOE OSTI2026

Primary defect production from molecular dynamics simulations of high-energy displacement cascades in NbMoTaW alloys

In this work, we report on large-scale molecular-dynamics (MD) simulations of displacement cascades in equiatomic NbMoTaW alloys at PKA energies ranging from 0.15 to 150 keV. We find defect production to be strongly dependent on recoil energy, scaling sublinearly up to 10 keV, and linearly thereafter. We find the sublinear regime to be defined by low values of surviving Frenkel pairs, typically found as isolated point defects or small defect clusters, while at higher recoil energies dense cascades become more frequent, leading to splitting into subcascades and the production of relatively large prismatic-dislocation loops with ⟨111⟩ and ⟨001⟩ Burgers vectors. These loops immobilize large fractions of defects, leading to a rapid growth of the number of surviving defects in the linear regime. We also anneal post-cascade defect configurations using object-kinetic Monte Carlo (OKMC) simulations to account for intracascade recombination on time scales not accessible to MD simulations. Cascade annealing is strongly temperature dependent, with the OKMC simulations only showing significant recovery at 1000 K but not below. Our results are in general agreement with existing published data for refractory concentrated alloys.

Zhou, Xinran [Lawrence Berkeley National Laborator↗
DOE OSTI2021

Characterizing Long COVID: Deep Phenotype of a Complex Condition

Background: Numerous publications describe the clinical manifestations of post-acute sequelae of SARS-CoV-2 (PASC or "long COVID"), but they are difficult to integrate because of heterogeneous methods and the lack of a standard for denoting the many phenotypic manifestations. Patient-led studies are of particular importance for understanding the natural history of COVID-19, but integration is hampered because they often use different terms to describe the same symptom or condition. This significant disparity in patient versus clinical characterization motivated the proposed ontological approach to specifying manifestations, which will improve capture and integration of future long COVID studies. Methods: The Human Phenotype Ontology (HPO) is a widely used standard for exchange and analysis of phenotypic abnormalities in human disease but has not yet been applied to the analysis of COVID-19. Funding: We identified 303 articles published before April 29, 2021, curated 59 relevant manuscripts that described clinical manifestations in 81 cohorts three weeks or more following acute COVID-19, and mapped 287 unique clinical findings to HPO terms. We present layperson synonyms and definitions that can be used to link patient self-report questionnaires to standard medical terminology. Long COVID clinical manifestations are not assessed consistently across studies, and most manifestations have been reported with a wide range of synonyms by different authors. Across at least 10 cohorts, authors reported 31 unique clinical features corresponding to HPO terms; the most commonly reported feature was Fatigue (median 45.1%) and the least commonly reported was Nausea (median 3.9%), but the reported percentages varied widely between studies. Interpretation: Translating long COVID manifestations into computable HPO terms will improve analysis, data capture, and classification of long COVID patients. If researchers, clinicians, and patients share a common language, then studies can be compared/pooled more effectively. Furthermore, mapping lay terminology to HPO will help patients assist clinicians and researchers in creating phenotypic characterizations that are computationally accessible, thereby improving the stratification, diagnosis, and treatment of long COVID.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Sustainable production of plastic degrading enzymes

The 21st century faces the challenge of transitioning to a climate-neutral economy. This hurdle will need to be addressed in a myriad of approaches, including all societal spheres, as highlighted in several UN and EU reports, including new and accessed technologies. Among them, biotechnology can play a core role by exploiting its environmental benefits (e.g., substituting fossil-based products and expected greenhouse emission reductions). In some cases, biotech can even outperform fossil counterparts' features (e.g., the biodegradability of some bioplastics). Microalga is an attractive bioplastic feedstock in this scenario since it directly substitutes petroleum and captures CO2. However, albeit its environmental benefits, the microalgal process still needs to be tipped economically and the net-positive ecological impact improved to drive adoption. To that end, we envisioned the use of a green alga as a source of bioplastic feedstock and industrial enzymes, combining natural traits of microalgae with engineered properties in a resourceful process to petroleum-based products replacement. As proof of concept, we demonstrated that we could use C. reinhardtii, a green algae, to produce plastic-degrading enzymes. We assemble a vector to secrete PHL7, a recently described PETase, capable of degrading post-consumer PET plastic. We successfully engineered the cell line to secrete the plastic-degrading enzyme. We confirmed the secretion of the enzyme by observing halos in agar plates supplemented with plastic dispersions, enzymatic assays, zymograms, and protein sequencing of supernatant samples. This approach allows using green algae to replace petrochemical-derived plastic while producing the tool necessary to recycle existing plastics sustainably.

Dutra Molino, Joao Vitor↗
DOE OSTI2022

Hybrid Analysis of Fusion Data for Online Understanding of Complex Science on Extreme Scale Computers

The current practice for fusion scientists running first principle simulations on high performance computing plat-forms is to either run their simulations and output their data for post-hoc analysis, or to place in situ analytics into their code. In this paper we examine a complex workflow using XGC fusions simulation run on the Oak Ridge Leadership Computing Facility's supercomputer Summit, which also involve three anal-yses as part of the results necessary for scientific discovery. We discuss the challenges faced when implementing these algorithms and present an original hybrid staging technique to help enable the physicists to make discoveries during the execution of the simulation. By creating this infrastructure, we can examine complicated physics results, which may not have been possible without the infrastructure. For example, our work enables the online visualization of turbulent homoclinic tangle around the magnetic X-point, breaking the last confinement surface. This visualization could help fusion scientists to better understand and improve the turbulence spread of plasma exhaust heat, which is crucial toward realizing plasmas beyond the currently accessible physics regimes of present-day tokamak reactors. The physics of turbulent homoclinic tangle will be reported in a future physics publication, by utilizing the original online analysis/visualization framework presented in this paper.

Suchyta, Eric↗
DOE OSTI2022

Candidacy Renewal Report for ICERR Designation

The International Atomic Energy Agency (IAEA) has established a designation for an International Centre based on Research Reactors (ICERR). The intention of this designation is to provide a vehicle for IAEA member states to access international research-reactor and ancillary nuclear research and development infrastructure. The U.S. Department of Energy (DOE) has made a commitment to world leadership in the development of advanced nuclear energy, science, and technology. To this end, DOE has established programs and initiatives to enhance this leadership role. ICERR designation constitutes an important step in achieving the DOE vision. DOE, represented by Idaho National Laboratory (INL) and Oak Ridge National Laboratory (ORNL), is submitting this application for re-designation as an IAEA ICERR. Both INL and ORNL have a decades-long and storied history that supports nuclear research, development, and deployment both nationally and internationally. Both have a history of safe and efficient nuclear operations and have demonstrated a track record of international collaboration and cooperation. INL and ORNL are home to two primary and two secondary research reactors. The primary reactors are Advanced Test Reactor at INL, and High-Flux Isotope Reactor at ORNL. Secondary reactors include: Neutron Radiography Reactor at INL, Transient Reactor Test (TREAT) Facility at INL, and INL Advanced Test Reactor: Critical Facility (ATRC). ICERR designation will also include numerous ancillary facilities at both laboratories, including the following: Multiple post-irradiation examination facilities at both INL and ORNL, Radiochemistry hot-cell facilities at ORNL, INL nuclear-fuel-fabrication and materials-science facilities, and INL and ORNL radiological and nuclear analytical capabilities.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Progress Report of Alloy 709 Performance in Liquid Sodium

With improved high-temperature properties, Alloy 709 shows great potential for advanced reactor applications. To understand the effects of sodium on A709, small tensile specimens were machined from two commercial heats and subject to sodium exposure in two forced convection loops operated by Argonne. Thermal aging experiments were also conducted in parallel to isolate any sodium-specific effects. An increasing trend in yield strength and a decrease trend in ultimate tensile strength can be seen with the increasing exposure time, suggesting microstructural changes at these temperatures. Nonetheless, the thermally aged and sodium exposed samples behaved similarly, implying no sodium-specific effect at these temperatures. In contrast, 316H SS exposed to sodium at 650°C showed a strong sodium effect. The different responses of A709 and 316H SS to sodium exposure is of interest and requires additional effort to understand. The cold traps of the sodium loop were replaced early in FY23. During a maintenance operation, an unexpected sodium leak incident occurred at one of the sodium loops, triggering an emergency response. An investigation into the incident revealed that the leak happened at a VCR fitting on the recently replaced cold trap. The metal gasket of the leaked VCR fitting was not compressed sufficiently. A dimensional mismatch between the new component and old piping configuration was responsible for a significant misalignment. A new cold trap with improved design is in production. The new design provides additional flexibility and an access point for post-installation helium leak check and for venting of trapped gas. These design features will make the system more error-tolerant and the installation quality verifiable. A thermodynamic analysis was performed to understand the carburization-decarburization behavior of A709 in sodium environment. The equilibrium carbon activity in the alloy was evaluated with M 23 C 6 , TiC, and NbC. The carburization-decarburization boundary was calculated with different methods developed previously. The results suggests that A709 will be carburized in SMT-1 and SMT-2, and can be decarburized in low-carbon-activity environments such as EBR-II at temperatures above 620-650°C. Nonetheless, A709 should be less likely to be decarburized than 316H SS when exposed to the same low-carbon-activity environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Observations of surface energy fluxes and meteorology in the seasonally snow-covered high-elevation East River watershed during SPLASH, 2021–2023

Abstract. From autumn 2021 through summer 2023, scientists from the National Oceanic and Atmospheric Administration (NOAA) and partners conducted the Study of Precipitation, the Lower Atmosphere, and Surface for Hydrometeorology (SPLASH) campaign in the East River watershed of Colorado. One objective of SPLASH was to observe the transfer of energy between the atmosphere and the surface, which was done at several locations. Two remote sites were chosen that did not have access to power utilities. These were along the valley floor near the East River in the vicinity of the unincorporated town of Gothic, Colorado. Energy balance measurements were made at these locations using autonomous, single-level flux towers referred to as atmospheric surface flux stations (ASFSs). The ASFSs were deployed on 28 September 2021 at the Kettle Ponds Annex site and on 12 October 2021 at the Avery Picnic site and operated until 19 July and 21 June 2023, respectively. Measurements included basic meteorology; upward and downward longwave and shortwave radiative fluxes and subsurface conductive flux, each at 1 min resolution; 3-D winds from a sonic anemometer and H2O/CO2 from an open-path gas analyzer, both at 20 Hz from which sensible, latent heat, and CO2 fluxes were derived; and profiles of soil properties in the upper 0.5 m (both sites) and temperature profiles through the snow (at Avery Picnic), each reported between 10 min and 6 h. The system uptime was 97 % (Kettle Ponds) and 90 % (Avery Picnic), and collectively 1184 d of data was obtained between the stations. The purpose of this article is to document the ASFS deployment at SPLASH, to document the data acquisition and post-processing of measurements, and to serve as a guide for interested users of the data sets, which are archived at Zenodo (https://doi.org/10.5281/zenodo.10313363, Cox et al., 2023b; https://doi.org/10.5281/zenodo.10327409, Cox et al., 2023c; https://doi.org/10.5281/zenodo.10313894, Cox et al., 2023d; https://doi.org/10.5281/zenodo.10307825, Cox et al., 2023e; https://doi.org/10.5281/zenodo.10310520, Cox et al., 2023f) with the Creative Commons Attribution 4.0 International license.

Cox, Christopher J. (ORCID:0000000322037173)↗
DOE OSTI2021

Equation-of-state Dependence of Gravitational Waves in Core-collapse Supernovae

Gravitational waves (GWs) provide unobscured insight into the birthplace of neutron stars and black holes in core-collapse supernovae (CCSNe). The nuclear equation of state (EOS) describing these dense environments is yet uncertain, and variations in its prescription affect the proto-neutron star (PNS) and the post-bounce dynamics in CCSN simulations, subsequently impacting the GW emission. In this study, we perform axisymmetric simulations of CCSNe with Skyrme-type EOSs to study how the GW signal and PNS convection zone are impacted by two experimentally accessible EOS parameters, (1) the effective mass of nucleons, m*, which is crucial in setting the thermal dependence of the EOS, and (2) the isoscalar incompressibility modulus, K sat . While K sat shows little impact, the peak frequency of the GWs has a strong effective mass dependence due to faster contraction of the PNS for higher values of m* owing to a decreased thermal pressure. These more compact PNSs also exhibit more neutrino heating, which drives earlier explosions and correlates with the GW amplitude via accretion plumes striking the PNS, exciting the oscillations. We investigate the spatial origin of the GWs and show the agreement between a frequency-radial distribution of the GW emission and a perturbation analysis. We do not rule out overshoot from below via PNS convection as another moderately strong excitation mechanism in our simulations. We also study the combined effect of effective mass and rotation. In all our simulations we find evidence for a power gap near ~1250 Hz; we investigate its origin and report its EOS dependence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Geographically Dependent Sustainability Indicators for Comparison of Conventional Vegetable Production to Controlled-Environment Agriculture

Many food system lifecycle analyses distill agricultural production and supply chain impacts into single-value sustainability metrics for various food categories. These studies provide an overview of the food supply system that highlight striking results such as the GHG impacts of meat production. The supply chain impacts of vegetable production occupy the middle ground; higher than average food loss and waste, lower than average overall energy use, etc. However, aggregated results obscure the sustainability implications of the location of food production, especially for vegetables. Moreover, the increasing instability of food production systems are not captured, as illustrated by a recent Washington Post article. According to a UC Merced study conducted for the state, California farmers left nearly 400,000 acres of agricultural land unplanted last year because of a lack of water. The result, the study found, was a direct economic cost to farmers of $1.1 billion and the loss of nearly 9,000 agricultural jobs. (The Washington Post, March 21, 2022.) Previous work quantified the food-energy-water nexus implications of transitioning vegetable production from large, centralized agricultural operations to smaller distributed production in controlled-environment farms (CEA). The importance of location-specific data is especially evident for water use. Water impacts of the food system are primarily local to the region where food is produced, water impacts vary significantly between locations, and water stress is a major concern in locations that currently host large agricultural operations. Location-specific data is needed to accurately assess the water impacts of transitioning to CEA. The location of farms in relation to consumers impacts transportation energy use, food loss and waste, and requirements for food processing (e.g., to reduce weight, preserve foods for long storage, and package foods to reduce damage and loss) Reducing transport is particularly relevant for agricultural products that could be grown in CEAs (fruits, vegetables, protein). Access to nutritious food is not evenly distributed in the population. Remote communities, communities in harsh environments, and economically-disadvantaged communities often have poor access to healthy foods. CEA is ideally suited to these environments. However, the energy and water use of CEA, while in many respects lower overall than conventional supply chains, are concentrated within communities and could have significant local impacts. This paper reports on development of sustainability metrics that seek to capture the tradeoffs between the current supply chain and a CEA supply chain for vegetables; focusing on the location-dependent implications of water use, the transition from largely fossil fuel based energy use to electricity, and the food access, resilience and wellbeing implications of urban versus rural food production.

controlled-environment agriculture↗
DOE OSTI2024

Exploring the fragmentation efficiency of proteins analyzed by MALDI-TOF-TOF tandem mass spectrometry using computational and statistical analyses

Matrix-assisted laser desorption/ionization time-of-flight-time-of-flight (MALDI-TOF-TOF) tandem mass spectrometry (MS/MS) is a rapid technique for identifying intact proteins from unfractionated mixtures by top-down proteomic analysis. MS/MS allows isolation of specific intact protein ions prior to fragmentation, allowing fragment ion attribution to a specific precursor ion. However, the fragmentation efficiency of mature, intact protein ions by MS/MS post-source decay (PSD) varies widely, and the biochemical and structural factors of the protein that contribute to it are poorly understood. With the advent of protein structure prediction algorithms such as Alphafold2, we have wider access to protein structures for which no crystal structure exists. In this work, we use a statistical approach to explore the properties of bacterial proteins that can affect their gas phase dissociation via PSD. We extract various protein properties from Alphafold2 predictions and analyze their effect on fragmentation efficiency. Our results show that the fragmentation efficiency from cleavage of the polypeptide backbone on the C-terminal side of glutamic acid (E) and asparagine (N) residues were nearly equal. In addition, we found that the rearrangement and cleavage on the C-terminal side of aspartic acid (D) residues that result from the aspartic acid effect (AAE) were higher than for E- and N-residues. From residue interaction network analysis, we identified several local centrality measures and discussed their implications regarding the AAE. We also confirmed the selective cleavage of the backbone at D-proline bonds in proteins and further extend it to N-proline bonds. Finally, we note an enhancement of the AAE mechanism when the residue on the C-terminal side of D-, E- and N-residues is glycine. To the best of our knowledge, this is the first report of this phenomenon. Our study demonstrates the value of using statistical analyses of protein sequences and their predicted structures to better understand the fragmentation of the intact protein ions in the gas phase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Insights from FEED studies for retrofitting existing fossil power plants with carbon capture technology

Recent United States Department of Energy (DOE) sponsored front-end engineering design (FEED) studies for retrofitting existing fossil-fueled power plants with state-of-the-art carbon capture technology contain previously overlooked real-world design considerations for near-term deployment of carbon capture. Insights from examining seven recently published FEED study reports are summarized in this paper. This includes a discussion of the design, performance, and cost implications associated with (1) location-specific considerations such as water availability, land availability, and accessibility; (2) host-plant-specific factors such as flue gas specifications, allowable degree of integration between the capture system and host plant, and operational mode; and (3) miscellaneous factors such as market conditions, permitting requirements, and business case incentives. In conclusion, this manuscript highlights (1) water availability as a key design and cost driver, with host plant steam extraction increasing capture system cooling water availability, (2) modularization and constructability impacts on the number of capture trains, (3) the impacts of host plant operational mode and capacity factor on the business case for installing capture, and (4) the merit of continued research, development, and demonstration efforts addressing steam extraction, host plant tie-in at the stack, solvent reclamation and air emissions control.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Overcoming Metastable CO 2 Adsorption in a Bulky Diamine-Appended Metal-Organic Framework

We report carbon capture at fossil fuel-fired power plants is a critical strategy to mitigate anthropogenic contributions to global warming, but widespread deployment of this technology is hindered by a lack of energy-efficient materials that can be optimized for CO 2 capture from a specific flue gas. As a result of their tunable, step-shaped CO 2 adsorption profiles, diamine-functionalized metal-organic frameworks (MOFs) of the form diamine-Mg 2 (dobpdc) (dobpdc 4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are among the most promising materials for carbon capture applications. Here, we present a detailed investigation of dmen-Mg 2 (dobpdc) (dmen = 1,2-diamino-2-methylpropane), one of only two MOFs with an adsorption step near the optimal pressure for CO 2 capture from coal flue gas. While prior characterization suggested that this material only adsorbs CO 2 to half capacity (0.5 CO 2 per diamine) at 1 bar, we show that the half-capacity state is actually a metastable intermediate. Under appropriate conditions, the MOF adsorbs CO 2 to full capacity, but conversion from the half-capacity structure happens on a very slow time scale, rendering it inaccessible in traditional adsorption measurements. Data from solid-state magic angle spinning nuclear magnetic resonance spectroscopy, coupled with van der Waals-corrected density functional theory, indicate that ammonium carbamate chains formed at half capacity and full capacity adopt opposing configurations, and the need to convert between these states likely dictates the sluggish post-half-capacity uptake. By use of the more symmetric parent framework Mg 2 (pc-dobpdc) (pc-dobpdc 4- = 3,3'-dioxidobiphenyl-4,4'-dicarboxylate), the metastable trap can be avoided and the full CO 2 capacity of dmen-Mg 2 (pc-dobpdc) accessed under conditions relevant for carbon capture from coal-fired power plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Calendar Year 2020 Post-Closure Monitoring Report for Corrective Action Unit 99: Rainier Mesa/Shoshone Mountain, Underground Test Area, Nevada National Security Site, Nevada (Rev. 1)

This report presents the results of monitoring conducted for water quality, water levels, and institutional controls in calendar year (CY) 2020 by the U.S. Department of Energy (DOE), Environmental Management (EM) Nevada Program’s Underground Test Area (UGTA) Activity at Corrective Action Unit (CAU) 99, Rainier Mesa/Shoshone Mountain (RM/SM), at the Nevada National Security Site (NNSS), Nevada. This report also presents analytical laboratory results (including results of quality assurance/quality control samples, such as field duplicates [FDs]), and verification of use restrictions (URs), institutional controls, and water usage. Groundwater samples were collected; water levels were measured; and well site surveillance was conducted in support of the Underground Test Area Closure Report (CR) for Corrective Action Unit 99: Rainier Mesa/Shoshone Mountain, Nevada National Security Site, Nevada (DOE/EMNV, 2020). Rainier Mesa (RM) was the site of 61 underground nuclear tests, and Shoshone Mountain (SM) was the site of 6 underground nuclear tests. As a result of these activities, which took place from 1957 to 1992, radionuclides (RNs) were released in the subsurface in the vicinity of the detonations. These 67 underground nuclear tests are associated with 66 specific corrective action site (CAS) numbers, as listed in the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended). Two tests, HURON LANDING and DIAMOND ACE (conducted simultaneously), are included within one CAS. The CR (DOE/EMNV, 2020) establishes the regulatory boundaries and regulatory boundary objectives, monitoring program, UR boundaries and URs, and other institutional controls agreed to by EM Nevada Program and the Nevada Division of Environmental Protection (NDEP) for closure of CAU 99. Regulatory boundaries for the RM/SM CAU were established to protect receptors of groundwater from RN contamination within the three downgradient groundwater basins that receive recharge from RM. The SM regulatory boundary was established to verify that RN contamination does not reach the lower carbonate aquifer below SM. The UR boundaries were established based on contaminant simulation forecasts from the flow and transport simulations with consideration of site-specific topographical controls. The URs associated with the UR boundaries were identified to protect onsite workers and the public from inadvertent exposure to contaminated groundwater as forecasted to occur assuming current conditions. The UR is intended to restrict activities that might expose workers to contaminated groundwater within the UR area. In addition to the URs, other institutional controls are established to monitor and limit access to groundwater. These include federal ownership and management in perpetuity, controlled access of the NNSS and surrounding areas, and reporting water use on the NNSS and surrounding hydrographic basins.

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