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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Catalytic Site Requirements for N2O Decomposition on Cu-, Co-, and Fe-SSZ-13 Zeolites

N2O decomposition is investigated on Cu, Co and Fe-exchanged SSZ-13 zeolite catalysts at relatively low metal loadings. The catalysts are synthesized by solution ion exchange, and subjected to X-ray diffraction (XRD), temperature-programed-reduction by H2 (H2-TPR), temperature-programed-reaction of N2O (N2O-TPR) coupled with in-situ transmission FTIR, and finally steady-state flow reaction tests. At low N2O pressures (< 0.05 kPa), all catalysts display pseudo first-order kinetics. From Arrhenius analysis, Cu and Fe-SSZ-13 display very different apparent activation energies but similar pre-exponential factors, suggesting their similar reaction mechanisms. N2O decomposition follows a dual-site mechanism, occurring on dimeric M-O-M sites in these catalysts, and O2 is formed by the combination of two O ad-atoms from two vicinal metal sites. Under low N2O pressure (0.05 kPa) and first-order kinetic regime, the reaction is limited by N-O cleavage on bare metal active sites. In comparison to Cu-SSZ-13, the much higher N2O decomposition rate over Fe-SSZ-13 is attributed to the much lower activation barriers for the N-O cleavage step. N2O decomposition occurs on isolated Co2+ ions in Co-SSZ-13. The rate-limiting step is N-O cleavage on an O-occupied Co site in the low-pressure first order kinetic regime. This single-site mechanism leads to much higher pre-exponential factors as compared to the dual-site mechanism. This beneficial factor for reaction rate enhancement, however, is compromised by the much higher activation barriers over this catalyst.

Lin, Fan↗
DOE OSTI2020

Balancing Water Sustainability and Productivity Objectives in Microalgae Cultivation: Siting Open Ponds by Considering Seasonal Water-Stress Impact Using AWARE-US

Microalgae have great potential as an energy crop. Scaling-up algal biofuel production in the United States (US) should be done with careful attention to water stress. This study evaluates the regional and seasonal water-stress impact of potential algae-pond deployments in the US. Three site-selection strategies focusing on biomass yield, water-use efficiency (WUE), and water-stress impact, respectively, are applied and compared to meet a US algae biomass production target of 30 million metric tons/yr ash-free dry weight, which converts to 20.8 billion L renewable diesel, via hydrothermal liquefaction. Ranking algae ponds based on biomass yield leads to freshwater consumption of 2.66 km3/yr, resulting in the highest water-stress impact (39.1 US equivalent km3). Under the WUE scenario, water consumption is reduced by 81%, but biomass yield is reduced by 12%. In contrast, adding a water-stress constraint to the biomass-yield ranking reduces water consumption by 50% and water-stress impact by 97%, with a small yield reduction (1.7%). Results show that pond location has a significant effect on water stress and that water stress is not proportional to water consumption or yield. Furthermore, capturing seasonal water patterns is critical for planning because sites in water-abundant regions can have short-term but significant water-stress impacts.

algae, Biofuel, water scarcity footprint, hydrothe↗
DOE OSTI2025

Active Site Dynamics in Molybdenum-Based Silica-Supported Olefin Metathesis Catalysts: Site Renewal and Decay Beyond the Chauvin Cycle

Heterogeneous olefin metathesis catalysts exhibit low active site densities and unpredictable kinetics due to dynamic active site formation and decay processes. Here, in this study, we establish a quantitative framework that captures active site generation, renewal, and decay in olefin metathesis over silica-supported molybdenum oxide catalysts, enabling a mechanistic explanation of catalytic behavior and strategies to achieve high, stable activity. Steady-state active site titrations reveal that 2,3-dimethyl-butene isomers (4MEs) cofeeding increases active site density by up to 4.3-fold, directly correlating with enhanced metathesis rates. Spectroscopic studies demonstrate that 4MEs facilitate Mo(VI) reduction to Mo(IV) and interact strongly with surface Si–OH groups, generating labile protons that promote active site formation via a 1,2-proton shift mechanism. Kinetic modeling indicates that ethylene acts as a decay promoter, shifting kinetic control away from the Chauvin cycle and suppressing metathesis activity. Comparative studies on catalysts with varying Mo loading reveal that promotion is most effective for dispersed molybdate species, with a decline at higher Mo loadings. These findings provide a unified mechanistic framework for heterogeneous olefin metathesis, offering new strategies to enhance active site accessibility, mitigate deactivation, and optimize catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Methanopyrus kandleri topoisomerase V contains three distinct AP lyase active sites in addition to the topoisomerase active site

Topoisomerase V (Topo-V) is the only topoisomerase with both topoisomerase and DNA repair activities. The topoisomerase activity is conferred by a small alpha-helical domain, whereas the AP lyase activity is found in a region formed by 12 tandem helix-hairpin-helix ((HhH) 2 ) domains. Although it was known that Topo-V has multiple repair sites, only one had been mapped. Here, we show that Topo-V has three AP lyase sites. The atomic structure and Small Angle X-ray Scattering studies of a 97 kDa fragment spanning the topoisomerase and 10 (HhH) 2 domains reveal that the (HhH) 2 domains extend away from the topoisomerase domain. A combination of biochemical and structural observations allow the mapping of the second repair site to the junction of the 9th and 10th (HhH) 2 domains. The second site is structurally similar to the first one and to the sites found in other AP lyases. The 3rd AP lyase site is located in the 12th (HhH) 2 domain. The results show that Topo-V is an unusual protein: it is the only known protein with more than one (HhH) 2 domain, the only known topoisomerase with dual activities and is also unique by having three AP lyase repair sites in the same polypeptide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Department of Energy – Office of Science: Pacific Northwest Site Office Environmental Monitoring Plan for the DOE-SC PNNL Site

The Pacific Northwest Site Office (PNSO) manages the contract for operations at the U.S. Department of Energy Office of Science (DOE-SC) Pacific Northwest National Laboratory (PNNL) Site in Richland, Washington. Radiological operations at the DOE-SC PNNL Site expanded in 2010 with the completion of facilities at the Physical Sciences Facility. As a result of the expanded radiological work at the site, the Washington State Department of Health (WDOH) has required that offsite environmental surveillance be conducted as part of the PNNL Site Radioactive Air Emissions License. The environmental monitoring and surveillance requirements of various orders, regulations, and guidance documents consider emission levels and subsequent risk of negative human and environmental impacts. This Environmental Monitoring Plan (EMP) describes air surveillance activities at the DOE-SC PNNL Site. The determination of offsite environmental surveillance needs evolved out of a Data Quality Objectives process (Barnett et al. 2010) and Implementation Plan (Snyder et al. 2010). The entire EMP is a compilation of several documents, which include: - the Main Document, this text, (PNNL-20919), - Attachment 1, Sampling and Analysis Plan (SAP) (PNNL-20919-1), - Attachment 2, Data Management Plan (DMP) (PNNL-20919-2), and - Attachment 3, Dose Assessment Guidance (DAG) (PNNL-20919-3). Although the EMP is considered the compilation of these documents, each covers topics that can be updated independently. As a result, each may have different publication dates. Current version dates can be verified with Effluent Management staff. The procedures, forms, and data management activities described herein may change with radiological research projects at the DOE-SC PNNL Site. The scope of this EMP will evolve as needed, during routine reviews or in response to changes in facility operations. This document provides the SAP, DMP, and DAG effective at the time of publication. Updates to this document will be published at the discretion of the Effluent Management group of PNNL.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Nevada National Security Site Environmental Report 2012, Attachment A: Site Description

This attachment expands on the general description of the Nevada National Security Site (NNSS) presented in the Introduction to the Nevada National Security Site Environmental Report 2012 (National Security Technologies, LLC [NSTec], 2013). Included are subsections that summarize the site’s geological, hydrological, climatological, and ecological setting and the cultural resources of the NNSS. The subsections are meant to aid the reader in understanding the complex physical and biological environment of the NNSS. An adequate knowledge of the site’s environment is necessary to assess the environmental impacts of new projects, design and implement environmental monitoring activities for current site operations, and assess the impacts of site operations on the public residing in the vicinity of the NNSS. The NNSS environment contributes to several key features of the site that afford protection to the inhabitants of adjacent areas from potential exposure to radioactivity or other contaminants resulting from NNSS operations. These key features include the general remote location of the NNSS, restricted access, extended wind transport times, the great depths to slow-moving groundwater, little or no surface water, and low population density. This attachment complements the annual summary of monitoring program activities and dose assessments presented in the main body of this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Lawrence Livermore National Laboratory Experimental Test Site (Site 300) Potable Water System Operations Plan

The existing Lawrence Livermore National Laboratory (LLNL) Site 300 drinking water system operation schematic is shown in Figures 1 and 2 below. The sources of water are from two Site 300 wells (Well #18 and Well #20) and San Francisco Public Utilities Commission (SFPUC) Hetch-Hetchy water through the Thomas shaft pumping station. Currently, Well #20 with 300 gallons per minute (gpm) pump capacity is the primary source of well water used during the months of September through July, while Well #18 with 225 gpm pump capacity is the source of well water for the month of August. The well water is chlorinated using sodium hypochlorite to provide required residual chlorine throughout Site 300. Well water chlorination is covered in the Lawrence Livermore National Laboratory Experimental Test Site (Site 300) Chlorination Plan (“the Chlorination Plan”; LLNL-TR-642903; current version dated August 2013). The third source of water is the SFPUC Hetch-Hetchy Water System through the Thomas shaft facility with a 150 gpm pump capacity. At the Thomas shaft station the pumped water is treated through SFPUC-owned and operated ultraviolet (UV) reactor disinfection units on its way to Site 300. The Thomas Shaft Hetch- Hetchy water line is connected to the Site 300 water system through the line common to Well pumps #18 and #20 at valve box #1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

LLNL Experimental Test Site (Site 300) Potable Water System Operations Plan

The existing Lawrence Livermore National Laboratory (LLNL) Site 300 drinking water system operation schematic is shown in Figures 1 and 2 below. The sources of water are from two Site 300 wells (Well #18 and Well #20) and San Francisco Public Utilities Commission (SFPUC) Hetch-Hetchy water through the Thomas shaft pumping station. Currently, Well #20 with 300 gallons per minute (gpm) pump capacity is the primary source of well water used during the months of September through July, while Well #18 with 225 gpm pump capacity is the source of well water for the month of August. The well water is chlorinated using sodium hypochlorite to provide required residual chlorine throughout Site 300. Well water chlorination is covered in the Lawrence Livermore National Laboratory Experimental Test Site (Site 300) Chlorination Plan (“the Chlorination Plan”; LLNL-TR-642903; current version dated August 2013). The third source of water is the SFPUC Hetch-Hetchy Water System through the Thomas shaft facility with a 150 gpm pump capacity. At the Thomas shaft station the pumped water is treated through SFPUC-owned and operated ultraviolet (UV) reactor disinfection units on its way to Site 300. The Thomas Shaft Hetch- Hetchy water line is connected to the Site 300 water system through the line common to Well pumps #18 and #20 at valve box #1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

2018 Nevada National Security Site Environmental Report Attachment A: Site Description

This attachment expands on the general description of the Nevada National Security Site (NNSS) presented in the Introduction to the Nevada National Security Site Environmental Report 2018. Included are subsections that summarize the site’s geological, hydrological, climatological, and ecological settings and the cultural resources of the NNSS. The subsections are meant to aid the reader in understanding the complex physical and biological environment of the NNSS. An adequate knowledge of the site’s environment is necessary to assess the environmental impacts of new projects, design and implement environmental monitoring activities for current site operations, and assess the impacts of site operations on the public residing in the vicinity of the NNSS. The NNSS environment contributes to several key features of the site that afford protection to the inhabitants of adjacent areas from potential exposure to radioactivity or other contaminants resulting from NNSS operations. These key features include the general remote location of the NNSS, restricted access, extended wind transport times, the great depths to slow-moving groundwater, little or no surface water, and low population density. This attachment complements the annual summary of monitoring program activities and dose assessments presented in the main body of this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

2019 Nevada National Security Site Environmental Report Attachment A: Site Description

This attachment expands on the general description of the Nevada National Security Site (NNSS) presented in the Introduction to the Nevada National Security Site Environmental Report 2019. Included are subsections that summarize the site’s geological, hydrological, climatological, and ecological settings and the cultural resources of the NNSS. The subsections are meant to aid the reader in understanding the complex physical and biological environment of the NNSS. An adequate knowledge of the site’s environment is necessary to assess the environmental impacts of new projects, design and implement environmental monitoring activities for current site operations, and assess the impacts of site operations on the public residing in the vicinity of the NNSS. The NNSS environment contributes to several key features of the site that afford protection to the inhabitants of adjacent areas from potential exposure to radioactivity or other contaminants resulting from NNSS operations. These key features include the general remote location of the NNSS, restricted access, extended wind transport times, the great depths to slow-moving groundwater, little or no surface water, and low population density. This attachment complements the annual summary of monitoring program activities and dose assessments presented in the main body of this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

H 2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

Isoreticular metal organic frameworks (IRMOFs) have shown high uptake capabilities for storage of H 2 (11.5 wt % at 77 K and 170 bar). A significant literature has employed fragment models and a single adsorbed H 2 to identify adsorption sites within IRMOFs, as well as the necessary adsorbate–adsorbent interactions needed to reach sufficient adsorption enthalpy for practical usage, however at high pressures it remains to be seen if H 2 ···H 2 intermolecular interactions may influence the energetics. This study focuses upon IRMOF-1 (also known as MOF-5), and examines the individual H 2 stabilization energies at different sites using Möller–Plesset perturbation theory and density functional theory alongside chemical models that consist of isolated fragment models and a cubic super cell cluster consisting of both the face- and edge-cube’s of IRMOF-1. Optimization of twenty stable configurations of singly adsorbed H 2 in the super-cell cluster is observed to be essential to obtain energy ordering of the five primary sites consistent with experiment and prior benchmark calculations (α >> β > γ > δ ≈ ε). To examine site-to-site interactions that may occur in the high-pressure regime, 64 co-adsorbed H2 within a super-cell cluster have been studied (a theoretical maximum of all adsorption sites, 14 wt %). There, delocalization and/or charge transfer of electrons is observed from the σ orbitals of the H 2 bound at the γ positions into the σ* orbitals of H 2 bound at the α sites leads to stabilization of the interaction of H 2 at the γ, by 1.4 kJ/mol, respectively (using M06-2X/LANL2DZ). Furthermore, this effect has been confirmed to be charge transfer, and not a manifestation of enhanced dispersion at high loading, through natural bond order (NBO) analysis and by comparisons of the square of off-diagonal NBO Fock matrix elements for both density functionals that account for dispersion interactions and Hartree–Fock calculations that ignore dispersion.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Site closeout of the Linde FUSRAP Site, Tonawanda, New York - 15441

The US Army Corps of Engineers (USACE) Buffalo District, with assistance from Argonne National Laboratory (Argonne), prepared a Site Closeout Report (SCOR) for the Linde Formerly Utilized Sites Remedial Action Program (FUSRAP) Site in accordance with Engineer Regulation (ER) 200-1-4 [1]. Under FUSRAP, USACE is authorized to investigate, and clean up or control sites contaminated as the result of actions by the Atomic Energy Commission (AEC) and its predecessor, the Manhattan Engineer District (MED), in support of the nation's early atomic energy and weapons program. The SCOR documents response actions conducted at the Linde FUSRAP Site between 1996 and 2013. These response actions include two non-time-critical removal actions and long-term remedies associated with the three operable units (OUs) at the site: 1) soils and structure surfaces (except Building 14), 2) Building 14, and 3) groundwater. The report summarizes the site history, previous investigations, selected remedies, remedial actions, waste disposal, community involvement, monitoring results, recycling, quality assurance/quality control practices, post-remediation dose assessment, remedial costs, and five year review requirements. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Why Cleanup Acceptance Is Running into Conflicts - Off-site Disposal Versus On Site Disposal - 19068

For years the U.S. Department of Energy (DOE) identified several sites to receive shipments of various types of wastes. However, with the backlog at the Waste Isolation Pilot Plant (WIPP), the inability to license Yucca Mountain, and the agency's desire to expedite cleanup, DOE is trying to 'dispose of' or 'store' more waste belonging to the Federal government on-site. Some states and communities that were 'promised' disposal of DoE's waste in geologic repositories and licensed landfills in arid locations, are now being told that on-site disposal is the best path forward. Competition for resources is forcing more sites to focus on near term cost savings of on-site disposal, rather than develop comprehensive life-cycle estimates representing a more realistic picture of costs associated with isolating radioactive and other hazardous materials on-site in perpetuity. The paper explores the issues and possible solutions in a case study on proposed on-site disposal of DOE waste, and concludes that DOE needs community support and community acceptance to successfully implement the agency's cleanup mission. Ongoing dialogue with the community saves both time and money but more importantly, cooperation helps ensure that effective long-term cleanup occurs. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Mechanistic Effects of Water on the Fe-Catalyzed Hydrodeoxygenation of Phenol. The Role of Brønsted Acid Sites

A mechanistic understanding of the roles of water is essential for developing highly active and selective catalysts for hydrodeoxygenation (HDO) reactions since water is ubiquitous in such reaction systems. Here, we present a study for phenol HDO on Fe catalysts using density functional theory which examines the effect of water on three elementary pathways for phenol HDO using an explicit solvation model. The presence of water is found to significantly decrease activation barriers required by hydrogenation reactions via two pathways. First, the proton transfer in the hydrogen bonding network of the liquid water phase is nearly barrierless, which significantly promotes the direct through space tautomerization of phenol. Second, due to the high degree of oxophilicity on Fe, liquid water molecules are found to be easily dissociated into surface hydroxyl groups that can act as Brønsted acid sites. These sites dramatically promote hydrogenation reactions on the Fe surface. As a result, the hydrogen assisted dehydroxylation becomes the dominant phenol HDO pathway. This work provides new fundamental insights into aqueous phase HDO of biomass-derived oxygenates over Fe-based catalysts; e.g., the activity of Fe-based catalysts can be optimized by tuning the surface coverage of Brønsted acid sites via surface doping.

Bronsted acid sites↗
DOE OSTI2022

Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding

The recently discovered lytic polysaccharide monooxygenases (LPMOs) are Cu-containing enzymes capable of degrading polysaccharide substrates oxidatively. The generally accepted first step in the LPMO reaction is the reduction of the active-site metal ion from Cu 2+ to Cu + . Here we have used a systematic diffraction data collection method to monitor structural changes in two AA9 LPMOs, one from Lentinus similis (LsAA9_A) and one from Thermoascus auranti­acus (TaAA9_A), as the active-site Cu is photoreduced in the X-ray beam. For LsAA9_A, the protein produced in two different recombinant systems was crystallized to probe the effect of post-translational modifications and different crystallization conditions on the active site and metal photoreduction. We can recommend that crystallographic studies of AA9 LPMOs wishing to address the Cu 2+ form use a total X-ray dose below 3 × 10 4 Gy, while the Cu + form can be attained using 1 × 10 6 Gy. In all cases, we observe the transition from a hexa­coordinated Cu site with two solvent-facing ligands to a T-shaped geometry with no exogenous ligands, and a clear increase of the θ 2 parameter and a decrease of the θ 3 parameter by averages of 9.2° and 8.4°, respectively, but also a slight increase in θ T . Thus, the θ 2 and θ 3 parameters are helpful diagnostics for the oxidation state of the metal in a His-brace protein. On binding of cello-oligosaccharides to LsAA9_A, regardless of the production source, the θ T parameter increases, making the Cu site less planar, while the active-site Tyr—Cu distance decreases reproducibly for the Cu 2+ form. Thus, the θ T increase found on copper reduction may bring LsAA9_A closer to an oligosaccharide-bound state and contribute to the observed higher affinity of reduced LsAA9_A for cellulosic substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗