Search NASA⌕ Search

SEARCH · Search NASA

Results for “Permitting process”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core

The molecular events that permit the spike glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) to bind and enter cells are important to understand for both fundamental and therapeutic reasons. Spike proteins consist of S1 and S2 domains, which recognize angiotensin-converting enzyme 2 (ACE2) receptors and contain the viral fusion machinery, respectively. Ostensibly, the binding of spike trimers to ACE2 receptors promotes dissociation of the S1 domains and exposure of the fusion machinery, although the molecular details of this process have yet to be observed. We report the development of bottom-up coarse-grained (CG) models consistent with cryo-electron tomography data, and the use of CG molecular dynamics simulations to investigate viral binding and S2 core exposure. We show that spike trimers cooperatively bind to multiple ACE2 dimers at virion-cell interfaces in a manner distinct from binding between soluble proteins, which processively induces S1 dissociation. We also simulate possible variant behavior using perturbed CG models, and find that ACE2-induced S1 dissociation is primarily sensitive to conformational state populations and the extent of S1/S2 cleavage, rather than ACE2 binding affinity. These simulations reveal an important concerted interaction between spike trimers and ACE2 dimers that primes the virus for membrane fusion and entry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

National Reactor Innovation Center NRC Early Site Permit Roadmap

The National Reactor Innovation Center (NRIC) at Idaho National Laboratory (INL) in Idaho Falls, Idaho, was authorized under the Nuclear Energy Innovation Capabilities Act (Public Law 115–248) to provide private sector technology developers with resources and infrastructure for testing, demonstration, and performance assessment to accelerate deployment of new advanced reactor technology concepts. NRIC’s mission is to enable clean, affordable, reliable energy by supporting U.S. government investments in nuclear energy research, development, demonstration, and commercialization of new nuclear energy systems. It intends to provide existing facilities and other undeveloped and previously developed sites at INL to advanced reactor vendors for prototype technology testing and deployment. Some of these demonstration projects may be subject to DOE authorization, while other projects may require approval by the U.S. Nuclear Regulatory Commission (NRC) prior to construction and operation. NRIC and INL are considering whether to pursue one or more ESPs to help facilitate new reactor deployment at the INL Site. An ESP would allow early investment in licensing infrastructure in advance of a reactor design being ready to deploy. Through the ESPs, NRIC would help reduce the cost and time required to deploy demonstration reactors at the INL Site. This also will allow INL to bring its nuclear and siting experience to the ESP development process allowing for better and more efficient improvements and utilization of the Site. A preapproved ESP at INL will also remove the uncertainty of NRC siting approvals from the demonstration project proponents, who may not be well positioned to complete the analyses in a timely manner. The purpose of this NRIC ESP roadmap is to provide rigor and understanding needed for INL and DOE decision-makers to make data-informed decisions on pursuing NRC ESPs in support of future advanced reactor demonstrations at INL. The roadmap provides a structured method for addressing potential challenges and identifying options for resolution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

National Reactor Innovation Center NRC Early Site Permit Roadmap

The National Reactor Innovation Center (NRIC) at Idaho National Laboratory (INL) in Idaho Falls, Idaho, was authorized under the Nuclear Energy Innovation Capabilities Act (Public Law 115–248) to provide private sector technology developers with resources and infrastructure for testing, demonstration, and performance assessment to accelerate deployment of new advanced reactor technology concepts. NRIC’s mission is to enable clean, affordable, reliable energy by supporting U.S. government investments in nuclear energy research, development, demonstration, and commercialization of new nuclear energy systems. It intends to provide existing facilities and other undeveloped and previously developed sites at INL to advanced reactor vendors for prototype technology testing and deployment. Some of these demonstration projects may be subject to DOE authorization, while other projects may require approval by the U.S. Nuclear Regulatory Commission (NRC) prior to construction and operation. NRIC and INL are considering whether to pursue one or more ESPs to help facilitate new reactor deployment at the INL Site. An ESP would allow early investment in licensing infrastructure in advance of a reactor design being ready to deploy. Through the ESPs, NRIC would help reduce the cost and time required to deploy demonstration reactors at the INL Site. This also will allow INL to bring its nuclear and siting experience to the ESP development process allowing for better and more efficient improvements and utilization of the Site. A preapproved ESP at INL will also remove the uncertainty of NRC siting approvals from the demonstration project proponents, who may not be well positioned to complete the analyses in a timely manner. The purpose of this NRIC ESP roadmap is to provide rigor and understanding needed for INL and DOE decision-makers to make data-informed decisions on pursuing NRC ESPs in support of future advanced reactor demonstrations at INL. The roadmap provides a structured method for addressing potential challenges and identifying options for resolution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Aspects of Assessment of Packages with Wood Filled Impact Limiters during Fire Tests - 17191

Packages for the transport of radioactive material are often equipped with impact limiters consisting of wood, encapsulated by steel sheets. These impact limiters shall ensure that the transport casks meet the mechanical and thermal IAEA regulatory test requirements. According to the accident conditions of transport it is mandatory to expose the specimens to a cumulative effect by mechanical and thermal impacts. The mechanical tests consist of a free drop from 9 m onto a flat unyielding target and a 1 m drop onto a puncture bar. After damage caused by mechanical test sequences the package has to withstand a severe fire scenario. Corresponding to the IAEA advisory material it is required that the impact attitudes for the 9 m drop test and for the puncture test have to be such as to produce maximum damage, taking into account the thermal test. Moreover, any damage, which would give rise to increased radiation or loss of containment or affect the confinement system after the thermal test, should be considered. During and following the thermal test, the specimen shall not be artificially cooled and any combustion of materials of the package shall be permitted to proceed naturally. Different works from the French Institute for Radiological Protection and Nuclear Safety (IRSN) and BAM show that additional energy supply from a pre-damaged impact limiter to the cask could occur. This effect should be considered within the safety assessment of the containment. Thermal effects at the closure system of the cask, which might result in an elevated activity release, have to be excluded. BAM conducted small scale tests with wood filled metal buckets showing continuing combustion processes during the cooling down phase. These test results are presented. As not much is known about smouldering processes in wood filled impact limiters, it is highly complex to define pre-damage of impact limiters, which are conservative, regarding the maximum damaging energy flow from the impact limiter to the containment system. More research has to be done to develop models to examine the effects of smouldering impact limiters on the containment of packages for the transport of radioactive material. Aspects of assessment and its difficulties are shown. BAM as a competent authority for the approval of transport casks for radioactive material in Germany operates the test facilities to examine the issue of mechanical damage, combustion and heat transfer for such kind of package systems. For this purpose, the knowledge from real drop tests with casks of a mass partly over 100 tons was transferred to a test application. A thermal test will take place with a wood filled test specimen with a diameter of about 2.3 meters. The aim is to understand the phenomena of smouldering under the consideration of relevant regulatory boundary conditions. The process of smouldering is described with regard to the requirements in the thermal assessment of safety of packages for the transport of radioactive material. Requirements concerning the pre-damage of packages for the maximum damage of impact limiters are discussed. Parameters influencing the smouldering process are identified. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Simulating Observations of Southern Ocean Clouds and Implications for Climate

Southern Ocean (S. Ocean) clouds are important for climate prediction. Yet previous global climate models failed to accurately represent cloud phase distributions in this observation-sparse region. In this study, data from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES) experiment is compared to constrained simulations from a global climate model (the Community Atmosphere Model, CAM). Nudged versions of CAM are found to reproduce many of the features of detailed in situ observations, such as cloud location, cloud phase, and boundary layer structure. The simulation in CAM6 has improved its representation of S. Ocean clouds with adjustments to the ice nucleation and cloud microphysics schemes that permit more supercooled liquid. Comparisons between modeled and observed hydrometeor size distributions suggest that the modeled hydrometeor size distributions represent the dual peaked shape and form of observed distributions, which is remarkable given the scale difference between model and observations. Comparison to satellite observations of cloud physics is difficult due to model assumptions that do not match retrieval assumptions. Some biases in the model's representation of S. Ocean clouds and aerosols remain, but the detailed cloud physical parameterization provides a basis for process level improvement and direct comparisons to observations. This is crucial because cloud feedbacks and climate sensitivity are sensitive to the representation of S. Ocean clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Advanced Manufacturing for Thermal and Environmental Control Systems: Achieving National Energy Goals

This project was part of a regional initiative in the five counties of Central New York (CNY) that received funding from the U.S. Department of Energy (DOE) and four other federal agencies through the 2012 Advanced Manufacturing Jobs and Innovation Accelerator Challenge (AMJIAC). The CNY initiative was focused on cultivating the emergent regional cluster in “Advanced Manufacturing for Thermal and Environmental Control (AM-TEC).” As one component of the CNY AM-TEC initiative, the DOE-funded project supported five research & development seed projects that strategically targeted: 1) needs and opportunities of CNY AM-TEC companies, and 2) the goal of DOE’s Advanced Manufacturing Office (AMO) to reduce energy consumption by 50% across product life-cycles over 10 years. The project also sought to fulfill the AMO mission of developing and demonstrating new, energy-efficient processing and materials technologies at a scale adequate to prove their value to manufacturers and spur investment. The five seed projects demonstrated technologies and processes that can reduce energy intensity and improve production as well as use less energy throughout their lifecycles. The project was conducted over three years in two 18-month budget periods. During the first budget period, two projects proposed in the original AMJAIC application were successfully completed: Seed Project 1 focused on saving energy in heat transfer processes via development of nano structured surfaces to significantly increase heat flux; Seed Project 2 addressed saving energy in data centers via subzero cooling of the computing processors. Also during the first budget period, a process was developed and executed to select a second round of seed projects via a competitive request for proposals from regional companies and university collaborators. Applicants were encouraged to form industry-academic partnerships to leverage experience and resources of public and private sectors in the CNY region. Proposals were evaluated by a national panel of experts. Three projects were selected for awards and were completed successfully during the second budget period: Seed Project 3 focused on enabling self-powered furnaces to permit residents to shelter in place during power outages; Seed Project 4 addressed development of a novel method of controlling air conditioning systems that could enable flexible load matching in market segments not possible with existing technologies; and Seed Project 5 focused on the creation of smarter occupancy sensors to enable effective highly localized demand based ventilation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Capillary absorption spectrometer and process for isotopic analysis of small samples

A capillary absorption spectrometer and process are described that provide highly sensitive and accurate stable absorption measurements of analytes in a sample gas that may include isotopologues of carbon and oxygen obtained from gas and biological samples. It further provides isotopic images of microbial communities that allow tracking of nutrients at the single cell level. It further targets naturally occurring variations in carbon and oxygen isotopes that avoids need for expensive isotopically labeled mixtures which allows study of samples taken from the field without modification. The method also permits sampling in vivo permitting real-time ambient studies of microbial communities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Development of Electrodeposited CIGS Solar Cells: Cooperative Research and Development Final Report, CRADA Number CRD-09-357

At present, most PV materials are fabricated by vacuum technologies. Some of the many disadvantages of vacuum technology are complicated instrumentation, material waste, high cost of deposition per surface area, and instability of some compounds at the deposition temperature. Solution-based approaches for thin-film deposition on large areas are particularly desirable because of the low capital cost of the deposition equipment, relative simplicity of the processes, ease of doping, uniform deposition on a variety of substrates (including interior and exterior of tubes and various nonplanar devices), and potential compatibility with high-throughput (e.g., roll-to-roll) processing. Of the nonsilicon solar photovoltaic device modules that have been deployed to date, those based on the n-CdS/p-CdTe is a leading candidate. Two features in the optical characteristics of CdTe absorber are particularly attractive for photovoltaic conversion of sunlight; (a) its energy bandgap of 1.5 eV, which provides an optimal match with the solar spectrum and thus facilitates its efficient utilization and (b) the direct mode of the main optical transition which results in a large absorption coefficient and turn permits the use of thin layer (1-2 um) of active material. Thin films of CdTe required for these devices have been fabricated by a variety of methods (e.g., vapor transport deposition, vacuum deposition, screen printing and close-spaced sublimation). Electrodeposition is another candidate deserves more attention. This project will focus on delivering low-cost, high efficiency electrodeposited CdTe-based device.

14 SOLAR ENERGY↗
DOE OSTI2019

Path of Disposal for Hazardous and Non-hazardous Waste from Cradle to Grave

Hazardous waste is a threat to human health and the environment and must be managed and disposed of properly. A Solid Waste is defined as any material (solid, liquid, containerized gas) which has been discarded, abandoned (no longer needed), or recycled. The Resource Conservation Recovery Act (RCRA) is a law that creates the framework for the proper management of solid waste. Under RCRA, EPA has developed a program which ensures hazardous waste is managed safely from the moment it is generated to its final disposal (cradle-to-grave)2. To educate about how waste is handled at the Savannah River Research Campus (SRRC) under RCRA, the path it takes from point of generation (cradle) to disposal (grave), and the responsibilities of every person involved in the process. Researcher or other laboratory personnel that generates waste as a result of their work Responsibilities: - Fill out inventory log sheet and corresponding container sheet which includes the constituents of the waste; - Properly label waste container with SAA/WSA ID no., generator's name, what it is, the hazards, and date; - Place waste in designated waste storage area. Laboratory Custodian Responsibilities: - Ensures waste is handled and stored properly; - Ensures inventory is updated; - Ensures all container sheets are completed; - Ensures only authorized personal have access to waste storage areas. Environmental Compliance Authority Responsibilities: - Develops waste procedures; - Provide waste training; - Inspects for improperly handled waste; - Establishes or closes waste storage areas as needed; - Determines if waste can be recycled; - Determines if waste is RCRA hazardous: Is it U or P listed? - Unused commercial chemical products; Is it F listed - Spent solvents; Is it characteristic? - Flammable/Oxidizer, Corrosive, Reactive, Toxic; - Weighs waste to ensure laboratory has not exceeded its monthly or total storage limits; - Maintains waste records; - Determines how waste should be disposed: Trash - Nonhazardous solids; Drain - Nonhazardous Liquids; Labpack; - Prepares waste for shipment with Vendor and Department of Transportation (DOT) personnel. Packages, Transports, and Treats Hazardous Waste Responsibilities: - Must be EPA permitted and approved by the Department of Energy - Picks up hazardous waste for transport to a treatment, storage or disposal facility depending on waste disposal requirements - Must meet all Department of Transportation regulations for transporting hazardous waste - Dispose of waste according to RCRA regulations. Due to the potential risks to human health and the environment, waste must be handled safely through the chain of possession from cradle to grave. To ensure proper handling, there are many safety checks as required by RCRA and DOT regulations. This includes proper labeling, inventory, and characterization to ensure all hazards are known, inspections by the Custodian, ECA, and the state regulator (SCDHEC), and transportation verifications and manifesting. One of the best ways to reduce the risks that waste presents is to minimize or eliminate the creation of waste. This can be accomplished through source reduction which includes: Inventory control, material substitution, process modification, improved housekeeping, and preventative maintenance and recycling.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

On the Prediction of Uniaxial Tensile Behavior Beyond the Yield Point of Wrought and Additively Manufactured Ti-6Al-4V

In this paper, phenomenological relationships are presented that permit the prediction of the plastic regime of stress–strain curves using a limited number of parameters. These relationships were obtained from both conventional (wrought + β annealed) and additively manufactured (i.e., “3D printed”) Ti-6Al-4V. Three different methods of additive manufacturing have been exploited to produce the materials, including large-volume electron beam additive manufacturing, large-volume laser hot wire additive manufacturing, and small-volume selective laser melting. The general fundamental expressions are independent not only of the additive manufacturing process, but also of a wide variety of post-deposition heat treatments, however the coefficients are specific to material states. Thus, this work demonstrates that it is possible to predict not only the ultimate tensile strength, but also the full true stress, true strain curves, if certain parameters of the material are known. In general, the prediction of ultimate tensile strength are within 5% of the experimentally measured values across all additive manufacturing variants and subsequent heat treatments. The absolute values of ultimate tensile strength range from ~ 910 MPa to ~ 1170 MPa for the single alloy Ti-6Al-4V. Data representing 113 explicit samples are included in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The influence of actor capacities on EIA system performance in low and middle income countries —Cases from Georgia and Ghana

In this paper, we aim to better understand the factors that contribute to the substantive performance of EIA systems in low and middle income countries. Substantive performance is defined as the extent to which the EIA process contributes to the EIA objectives for the long term, namely environmental protection or, even more ambitious, sustainable development. We have therefore developed a conceptual model in which we focus on the key actors in the EIA system, the proponent and the EIA authority and their level of ownership as a key capacity to measure their performance, and we distinguish procedural performance and some contextual factors. This conceptual model is then verified and refined for the EIA phase and the EIA follow-up phase (permitting, monitoring and enforcement) by means of 12 case studies from Ghana (four cases) and Georgia (eight cases), both lower–middle income countries. We observe that in most cases the level of substantive performance increases during the EIA phase but drops during the EIA follow-up phase, and as a result only five out of 12 operational cases are in compliance with permit conditions or national environmental standards. We conclude, firstly that ownership of the proponent is the most important factor explaining the level of substantive performance; the higher the proponent's level of ownership the higher the level of substantive performance. The influence of the EIA authority on substantive performance is limited. Secondly, the influence of procedural performance on substantive performance seems less important than expected in the EIA phase but more important during the EIA follow-up phase. In order to improve substantive performance we learned two lessons. Firstly, increasing the proponent's level of ownership seems obvious, but direct change is probably difficult. However, where international finance institutes are involved they can increase ownership. Despite the limited influence of the EIA authority, a proactive strategy of, for example, working together with international finance institutes has a slightly larger influence than a reactive strategy. - Highlights: • Ownership of the proponent is the most important factor explaining the level of substantive performance. • The influence of the EIA authority on substantive performance is limited. • The influence of procedural performance on substantive performance seems less important than expected in the EIA phase but more important during the EIA follow-up phase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

An Initial Evaluation of Siting Considerations on Current and Future Wind Deployment

This report provides a deeper understanding of the wind project development process, from desktop studies to a successful project in the ground. It examines three siting consideration categories that wind project sponsors must include in the development process: wildlife (species that live in, near, or migrate through the area where wind development is possible), radar (wind turbines can cause interference with radar signals), and public engagement (representing communities and stakeholders who live near wind power projects). The research shows that although this country's abundant wind resource provides numerous options for addressing siting considerations, actually siting individual projects is becoming more difficult because of regulatory and other uncertainties. Model results are based on the premise that developers will be able to site, permit, and build successful projects, which is not always the case in reality.

17 WIND ENERGY↗
DOE OSTI2020

Assessing impacts of selective logging on water, energy, and carbon budgets and ecosystem dynamics in Amazon forests using the Functionally Assembled Terrestrial Ecosystem Simulator

Abstract. Tropical forest degradation from logging, fire, and fragmentation not only alters carbon stocks and carbon fluxes, but also impacts physical land surface properties such as albedo and roughness length. Such impacts are poorly quantified to date due to difficulties in accessing and maintaining observational infrastructures, as well as the lack of proper modeling tools for capturing the interactions among biophysical properties, ecosystem demography, canopy structure, and biogeochemical cycling in tropical forests. As a first step to address these limitations, we implemented a selective logging module into the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) by mimicking the ecological, biophysical, and biogeochemical processes following a logging event. The model can specify the timing and aerial extent of logging events, splitting the logged forest patch into disturbed and intact patches; determine the survivorship of cohorts in the disturbed patch; and modifying the biomass and necromass (total mass of coarse woody debris and litter) pools following logging. We parameterized the logging module to reproduce a selective logging experiment at the Tapajós National Forest in Brazil and benchmarked model outputs against available field measurements. Our results suggest that the model permits the coexistence of early and late successional functional types and realistically characterizes the seasonality of water and carbon fluxes and stocks, the forest structure and composition, and the ecosystem succession following disturbance. However, the current version of FATES overestimates water stress in the dry season and therefore fails to capture seasonal variation in latent and sensible heat fluxes. Moreover, we observed a bias towards low stem density and leaf area when compared to observations, suggesting that improvements are needed in both carbon allocation and establishment of trees. The effects of logging were assessed by different logging scenarios to represent reduced impact and conventional logging practices, both with high and low logging intensities. The model simulations suggest that in comparison to old-growth forests the logged forests rapidly recover water and energy fluxes in 1 to 3 years. In contrast, the recovery times for carbon stocks, forest structure, and composition are more than 30 years depending on logging practices and intensity. This study lays the foundation to simulate land use change and forest degradation in FATES, which will be an effective tool to directly represent forest management practices and regeneration in the context of Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Towards catchment classification in data-scarce regions

Assessing spatial variation in hydrologic processes can help to inform freshwater management and advance ecological understanding, yet many areas lack sufficient flow records on which to base classifications. Seeking to address this challenge, we apply concepts developed in data-rich settings to public, global data in order to demonstrate a broadly replicable approach to characterizing hydrologic variation. The proposed approach groups the basins associated with reaches in a river network according to key environmental drivers of hydrologic conditions. This initial study examines Colorado (USA), where long-term streamflow records permit comparison to previously distinguished flow regime types, and the Republic of Ecuador, where data limitations preclude such analysis. The flow regime types assigned to gages in Colorado corresponded reasonably well to the classes distinguished from environmental features. The divisions in Ecuador reflected major known biophysical gradients while also providing a higher resolution supplement to an existing depiction of freshwater ecoregions. Although freshwater policy and management decisions occur amidst uncertainty and imperfect knowledge, this classification framework offers a rigorous and transferrable means to distinguish catchments in data-scarce regions. The maps and attributes of the resulting ecohydrologic classes offer a departure point for additional study and data collection programs such as the placement of stations in under-monitored classes, and the divisions may serve as a preliminary template with which to structure conservation efforts such as environmental flow assessments.

13 HYDRO ENERGY↗
DOE OSTI2018

Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a “Capping Arene” Ligand: Access to Aerobic Catalysis

Alkyl and alkenyl arenes are used in a wide range of products. Yet, the synthesis of 1-phenylalkanes or their alkenyl variants from arenes and alkenes is not accessible with current commercial acid-based catalytic processes. Here, it is reported that an air-stable Rh(I) complex, (5-FP)Rh(TFA)(η 2 -C 2 H 4 ) (5-FP = 1,2-bis( N -7-azaindolyl)benzene; TFA = trifluoroacetate), serves as a catalyst precursor for the oxidative conversion of arenes and alkenes to alkenyl arenes that are precursors to 1-phenylalkanes upon hydrogenation. It has been demonstrated that coordination of the 5-FP ligand enhances catalyst longevity compared to unligated Rh(I) catalyst precursors, and the 5-FP-ligated catalyst permits in situ recycling of the Cu(II) oxidant using air. The 5-FP ligand offers a Rh catalyst that can maintain activity for arene alkenylation over at least 2 weeks in reactions at 150 °C that involve multiple Cu(II) regeneration steps using air. Conditions to achieve >13 000 catalytic turnovers with an 8:1 linear:branched (L:B) ratio have been demonstrated. In addition, the catalyst is active under aerobic conditions using air as the sole oxidant. At 80 °C, an 18:1 L:B ratio of alkenyl arenes has been observed, but the reaction rate is substantially reduced compared to 150 °C. Quantum mechanics (QM) calculations compare two predicted reaction pathways with the experimental data, showing that an oxidative addition/reductive elimination pathway is energetically favored over a pathway that involves C–H activation by concerted metalation–deprotonation. In addition, our QM computations are consistent with the observed selectivity (11:1) for linear alkenyl arene products.

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

Conducting Gamma Radiation Surveys on Municipal Roadways in Support of the Port Hope Area Initiative - 16602

The Port Hope Area Initiative (PHAI) is a community-based solution for the long-term management of historic low level radioactive waste (LLRW) resulting from 60 years of uranium and radium processing operations in the Town of Port Hope, Ontario. The project aims to remediate approximately 1.7 million cubic metres LLRW through the consolidation of waste within two Long-term Waste Management facilities to be constructed within the municipalities of Port Hope and Clarington. Within the Town of Port Hope, surveys are being conducted at approximately 5000 individual properties to confirm the presence of LLRW, delineate its extent and develop cost estimates for remediation. Identification of the presence of LLRW is based on multiple lines of evidence including reviews of historical information, gamma radiation surveys and sampling for four signature contaminants. Of the 5000 properties, a number are municipal rights of way, largely municipal roads, that may have been impacted through spillage of LLRW when it was historically transported through the community for disposal and/or through its use as construction backfill. This paper describes the completion of gamma radiation surveys on these municipal rights of way and the challenges that needed to be addressed working on travelled roadways in an active community. To maximize efficiency and minimize inconvenience to motorists the gamma surveys are conducted using a mobile platform that provides high resolution spectral gamma logging coupled to GPS for geo-spatial referencing. The system employs large volume, spectroscopy grade, sodium iodide detectors that permit the collection radiological spectra allowing for effective discrimination of gamma radiation signals emitted from naturally occurring background sources (e.g. potassium 40) from the gamma emissions associated with the specific contaminants of concern (e.g. Ra-226). The system can be deployed on any platform including a backpack. For the majority of the roadways surveyed a small, self-contained, road-legal trailer attached to a motorized tow vehicle (e.g. side-by-side UTV or small pick-up truck) is used as the survey platform. This accommodates the mounting of multiple detectors and allows the surveys to be conducted without the need for closing traffic lanes thus improving productivity and safety while minimizing inconvenience to motorists. Data quality objectives are readily achieved through the use of multiple passes over the same target area providing a geo-spatially rich dataset for post-processing and imaging. Topics covered in the paper include: the logistics of completing high quality gamma surveys on travelled roadways; health, safety and traffic considerations; community outreach and response; and a comparison of isotopically-speciated data vs total gamma readings evaluating the influence of background sources. The lessons learned will be applicable to anyone planning on conducting similar surveys in urban settings. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Structural hierarchy as a key to complex phase selection in Al-Sm

Investigating the unknown structure of the complex cubic phase, previously observed to crystallize from melt-spun amorphous Al–10 at.% Sm alloy, we determine the structure in full site-occupancy detail, highlighting several critical structural features that govern the far-from-equilibrium phase selection pathway. Using an efficient genetic algorithm combining molecular dynamics, density functional theory, and x-ray diffraction, the structure is clearly identified as body-centered cubic Im¯3m (No. 229) with ~140 atoms per cubic unit cell and a lattice parameter of 1.4 nm. The complex structure is further refined to elucidate the detailed site occupancy, revealing full Sm occupancy on 6b sites and split Sm/Al occupancy on 16f sites. Based on the refined site occupancy associated with the experimentally observed phase, we term this phase ε–Al 60 Sm 11 (bcc), corresponding to the limiting situation when all 16f sites are occupied by Sm. However, it should be recognized that the range of solubility enabled by split occupancy at Sm sites is an important feature in phase selection under experimental conditions, permitting an avenue for transition with little or no chemical partitioning. Our analysis shows that the ε–Al 60 Sm 11 (bcc) exhibits a “3-6-6-1” first-shell packing around Sm centers on 16f sites, the same dominant motif exhibited by the undercooled liquid. Here, the coincident motif supports the notion that liquid/glass ordering at high undercooling may give rise to topological invariants between the noncrystalline and crystalline states that provide kinetic pathways to metastable phases that are not accessible during near-equilibrium processing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

The oxidative dehydrogenation of propane over supported vanadium oxide catalysts poses significant computational challenges due to complex electronic structure changes along the reaction coordinate, driven primarily by changes in the oxidation states of vanadium. To address these challenges, we systematically test quantum chemical methods, including multireference (MR) approaches, domain-based local pair natural orbital coupled cluster theory (DLPNO-CCSD(T)), and density functional theory (DFT). The initial C–H bond-breaking transition state requires MR treatment due to its multireference character, while subsequent steps permit efficient single-reference calculations. For the rate-limiting C–H activation step mediated by the vanadyl moiety, complete 1 active space second-order perturbation theory (CASPT2) yields an apparent activation barrier (E app 600K ) of 138 kJ/mol, consistent with experimental values (134 ± 4 kJ/mol; Gruene et al. Catal. Today 2010, 157, 137). In contrast, DLPNO-CCSD(T) overestimates this barrier (198 kJ/mol), whereas DFT predictions span 125–150 kJ/mol, depending on the functional. Our multireference investigation of this transition metal oxide-catalyzed process demonstrates that an active space that incorporates the C–H σ and V=O σ/π bonding orbitals, oxygen lone pairs, and their antibonding counterparts adequately captures electronic structure changes along the chemical transformation. Furthermore, these findings provide a general strategy for active space selection in transition metal oxide-catalyzed C/O–H bond activation reactions. The reference dataset from this work, which includes MR calculations with manually selected active spaces for all intermediates and transition states in the propane ODH reaction network, will serve as a benchmark for automating active space selection in similar systems.

Catalysts↗