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All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Sandia National Laboratories performance assessment methodology for long-term environmental programs : the history of nuclear waste management.

Sandia National Laboratories (SNL) is the world leader in the development of the detailed science underpinning the application of a probabilistic risk assessment methodology, referred to in this report as performance assessment (PA), for (1) understanding and forecasting the long-term behavior of a radioactive waste disposal system, (2) estimating the ability of the disposal system and its various components to isolate the waste, (3) developing regulations, (4) implementing programs to estimate the safety that the system can afford to individuals and to the environment, and (5) demonstrating compliance with the attendant regulatory requirements. This report documents the evolution of the SNL PA methodology from inception in the mid-1970s, summarizing major SNL PA applications including: the Subseabed Disposal Project PAs for high-level radioactive waste; the Waste Isolation Pilot Plant PAs for disposal of defense transuranic waste; the Yucca Mountain Project total system PAs for deep geologic disposal of spent nuclear fuel and high-level radioactive waste; PAs for the Greater Confinement Borehole Disposal boreholes at the Nevada National Security Site; and PA evaluations for disposal of high-level wastes and Department of Energy spent nuclear fuels stored at Idaho National Laboratory. In addition, the report summarizes smaller PA programs for long-term cover systems implemented for the Monticello, Utah, mill-tailings repository; a PA for the SNL Mixed Waste Landfill in support of environmental restoration; PA support for radioactive waste management efforts in Egypt, Iraq, and Taiwan; and, most recently, PAs for analysis of alternative high-level radioactive waste disposal strategies including repositories deep borehole disposal and geologic repositories in shale and granite. Finally, this report summarizes the extension of the PA methodology for radioactive waste disposal toward development of an enhanced PA system for carbon sequestration and storage systems. These efforts have produced a generic PA methodology for the evaluation of waste management systems that has gained wide acceptance within the international community. This report documents how this methodology has been used as an effective management tool to evaluate different disposal designs and sites; inform development of regulatory requirements; identify, prioritize, and guide research aimed at reducing uncertainties for objective estimations of risk; and support safety assessments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

2011 Performance Assessment Community of Practice Technical Exchange – Summary

The Performance Assessment Community of Practice (PA CoP) was developed in 2008 to improve consistency and quality in the preparation of performance assessments (PAs) and risk assessments across the Department of Energy (DOE) Complex. The term, PA, is used to represent all of these modeling applications in this report. The PA CoP goals are to foster the exchange of information among PA practitioners and to share lessons learned from PAs conducted for DOE, commercial disposal facilities, and international entities. Technical exchanges and workshops are a cornerstone of PA CoP activities. Previous technical exchanges have addressed Engineered Barriers (2009 - http://www.cresp.org/education/workshops/pacop/), the Advanced Simulation Capability for Environmental Management and the Cementitious Barriers Partnership (2010 - http://srnl.doe.gov/copexchange/links.htm). Each technical exchange also includes summary presentations regarding activities at DOE, the Nuclear Regulatory Commission (NRC) and other organizations (e.g., International Atomic Energy Agency (IAEA)) as well as a number of presentations from selected sites to provide insight and perspective from on-going modeling activities. Through the deployment of PA Assistance Teams, the PA CoP has also been engaged in the development of new PAs across the DOE Complex. As a way of improving consistency in the preparation of new PAs, the teams provide technical advice and share experiences, noteworthy practices, and lessons learned from previous Low-Level Waste Disposal Facility Federal Review Group (LFRG) reviews. Teams have provided support for PAs at Hanford, Idaho, Paducah and Portsmouth. The third annual PA CoP Technical Exchange was held on May 25-26, 2011 in Atlanta, GA. The PA CoP Steering Committee Meeting held its first meeting on May 24 prior to the Technical Exchange. Decision making using models and software quality assurance were the topical emphasis for the exchange. A new feature at the 2011 technical exchange was the use of panel discussions to solicit feedback from regulators and practitioners. This report summarizes discussions and recommendations from the steering committee meeting and presentations and feedback obtained at the technical exchange. Appendix I includes the steering committee meeting agenda and Appendix II includes the agenda for the technical exchange and a screenshot of the presentations and video files that are available online.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1988

Aircraft noise prediction program propeller analysis system IBM-PC version user's manual version 2.0

The IBM-PC version of the Aircraft Noise Prediction Program (ANOPP) Propeller Analysis System (PAS) is a set of computational programs for predicting the aerodynamics, performance, and noise of propellers. The ANOPP-PAS is a subset of a larger version of ANOPP which can be executed on CDC or VAX computers. This manual provides a description of the IBM-PC version of the ANOPP-PAS and its prediction capabilities, and instructions on how to use the system on an IBM-XT or IBM-AT personal computer. Sections within the manual document installation, system design, ANOPP-PAS usage, data entry preprocessors, and ANOPP-PAS functional modules and procedures. Appendices to the manual include a glossary of ANOPP terms and information on error diagnostics and recovery techniques.

Nolan, Sandra K.↗
NASA NTRS1993

Pseudo Aircraft Systems - A multi-aircraft simulation system for air traffic control research

Pseudo Aircraft Systems (PAS) is a computerized flight dynamics and piloting system designed to provide a high fidelity multi-aircraft real-time simulation environment to support Air Traffic Control research. PAS is composed of three major software components that run on a network of computer workstations. Functionality is distributed among these components to allow the system to execute fast enough to support real-time operation. PAS workstations are linked by an Ethernet Local Area Network, and standard UNIX socket protocol is used for data transfer. Each component of PAS is controlled and operated using a custom designed Graphical User Interface. Each of these is composed of multiple windows, and many of the windows and sub-windows are used in several of the components. Aircraft models and piloting logic are sophisticated and realistic and provide complex maneuvering and navigational capabilities. PAS will continually be enhanced with new features and improved capabilities to support ongoing and future Air Traffic Control system development.

Weske, Reid A.↗
NASA NTRS1997

A Users Guide for the NASA ANOPP Propeller Analysis System

The purpose of this report is to document improvements to the Propeller Analysis System of the Aircraft Noise Prediction Program (PAS-ANOPP) and to serve as a users guide. An overview of the functional modules and modifications made to the Propeller ANOPP system are described. Propeller noise predictions are made by executing a sequence of functional modules through the use of ANOPP control statements. The most commonly used ANOPP control statements are discussed with detailed examples demonstrating the use of each control statement. Originally, the Propeller Analysis System included the angle-of-attack only in the performance module. Recently, modifications have been made to also include angle-of-attack in the noise prediction module. A brief description of PAS prediction capabilities is presented which illustrate the input requirements necessary to run the code by way of ten templates. The purpose of the templates are to provide PAS users with complete examples which can be modified to serve their particular purposes. The examples include the use of different approximations in the computation of the noise and the effects of synchrophasing. Since modifications have been made to the original PAS-ANOPP, comparisons of the modified ANOPP and wind tunnel data are also included. Two appendices are attached at the end of this report which provide useful reference material. One appendix summarizes the PAS functional modules while the second provides a detailed discussion of the TABLE control statement.

Nguygen, L. Cathy↗
NASA NTRS1985

The effects of some polyamine biosynthetic inhibitors on growth and morphology of phytopathogenic fungi

We have studied the effects of two polyamine biosynthetic inhibitors, alpha-difluoromethylornithine (DFMO) and alpha-difluoromethylarginine (DFMA), and of polyamines (PAs), alone and in combination, on mycelial growth and morphology of four phytopathogenic fungi: Botrytis sp, B. cinerea, Rhizoctonia solani and Monilinia fructicola. The inhibitors were added to a Czapek agar medium to get final concentrations of 0.1, 0.5 and 1.0 mM. DFMO and DFMA, suicide inhibitors of ornithine decarboxylase (ODC) and arginine decarboxylase (ADC) respectively, inhibited mycelial growth strongly; the effect was generally more pronounced with DFMA than with DFMO, but each fungus had its own response pattern. The addition of the PAs putrescine (Put) and spermidine (Spd) to the culture medium resulted in a promotion of growth. In Botrytis sp and Monilinia fructicola exposed to inhibitors plus PAs, mycelial growth was actually increased above control values. Mycelial morphology was altered and cell size dramatically reduced in plates containing inhibitors alone, whereas with PAs alone, or in combination with inhibitors, morphology was normal, but cell length and diameters increased considerably. These results suggest that PAs are essential for growth in fungal mycelia. The inhibition caused by DFMA may be due to its arginase-mediated conversion to DFMO.

NASA Discipline Plant Biology↗
NASA NTRS2014

Power, Avionics and Software - Phase 1.0:

This report describes Power, Avionics and Software (PAS) 1.0 subsystem integration testing and test results that occurred in August and September of 2013. This report covers the capabilities of each PAS assembly to meet integration test objectives for non-safety critical, non-flight, non-human-rated hardware and software development. This test report is the outcome of the first integration of the PAS subsystem and is meant to provide data for subsequent designs, development and testing of the future PAS subsystems. The two main objectives were to assess the ability of the PAS assemblies to exchange messages and to perform audio testing of both inbound and outbound channels. This report describes each test performed, defines the test, the data, and provides conclusions and recommendations.

Communiocations↗
NASA NTRSDate not supplied

Supervised Autonomous Assembly to Create and Evolve Persistent Assets

Supervised autonomous assembly (SAA) will create a paradigm shift in the planning and design of future persistent assets (PAs), both in near zero-g environments and on planetary surfaces. SAA refers to an autonomy approach that has the benefits of autonomous assembly as well as the benefits provided by a supervisor (operator) who is available to resolve unexpected situations. SAA provides both increased design freedom as well as reduced programmatic risk. SAA enables evolution of future PAs over decades as in-space operations transition from single purpose missions to creation of PAs, such as laboratories and experimental stations which more closely resembling terrestrial laboratories that can easily adapt and evolve to new missions leveraging repeated visits to the PA. The ability to evolve enables PAs to rapidly respond to changing objectives resulting from new questions as our understanding improves. A recently initiated National Aeronautics and Space Administration (NASA) project in the Space Technology Mission Directorate (STMD) Game Changing Development (GCD) Program called the Precision Assembled Space Structure (PASS), leverages the advantages of SAA to develop technologies that enable efficient creation and evolution of hexagonal topologies; both planar (example: fuel depots) and curved (examples: telescopes and shelters). PASS will be used to provide context for the philosophy and concepts discussed as well as the decision and selections made. PASS objectives are: a) Develop confidence in SAA and on-orbit servicing, assembly and manufacturing (OSAM) technologies by executing a test campaign that uses a path-to-flight autonomous precision assembly process directly applicable to future space telescopes. b) Test autonomous technologies including automated path planning and error recovery, to emphasize a robust approach that relies on generic robots and special purpose tools. c) Validate critical component models using a digital twin that includes the assembled primary mirror support structure and assembly process. A digital twin is a high-fidelity simulation of the asset capable of predicting the on-orbit performance. The paper concludes after identifying the critical need for a modest assembly flight experiment to validate and develop confidence in the SAA paradigm, thus accelerating adoption of the benefits described. SAA is a game changing paradigm that enhances the ability of an organization to infuse new technology through rapid evolution of PAs while leveraging OSAM technologies.

Structural Modeling↗
NASA NTRSDate not supplied

Cleanroom Microbes Survive Drying, Vacuum, and Proton Irradiation

Introduction : The goal of planetary protection at NASA is to mitigate the risk of contaminating sensitive target bodies with biological life. While many cleaning procedures have been put in place to reduce bioburden on spacecraft, microbes are experts at evolving to survive harsh conditions. Specifically, the dry, low-nutrient environment of a cleanroom (commonly used for assembly of spacecraft) can represent an environment where extremophiles can survive. Methods : Scientists at NASA MSFC wished to gather a snapshot of the microbial population within a variety of cleanrooms on site. A study was undertaken to collect air, surface, and floor samples from clean-rooms and isolate unique morphologies. From this study, 95 isolates were collected and saved in a microbial library. About 86% of these were identified at least to a genus level. Following identification, 24 microbes were selected, based on a literature review, as potential extremophiles. These were grown in liquid cultures, diluted to a set optical density, washed with water, and then applied to a sterilized Kapton coupon. Droplets were allowed to dry overnight in a biosafety cabinet. Coupons were then installed in a pelletron and pumped down to high vacuum (~1E-6 Torr). Samples were then subjected 100 keV protons at a fluence of 2x10 15 p+/cm 2 up to 4x10 15 p+/cm 2 . Following exposure, samples were returned to the microbiology lab where they were pro-cessed by submerging in water, vortexing, and then plating either droplets or spread plates. Recovery data collected was qualitative with a ranking or +, minor, or – for growth. Some selected radiotolerant strains were sequenced using the Illumina sequencing platform. The resulting genomes were annotated with the Rapid Annotations using Subsystems Technology (RAST) server and analyzed for conserved and unique stress response relevant genomic signatures to identify clues related to specific tolerances. Results and Discussion : After five rounds of proton radiation, we narrowed our isolates to five, non-spore forming bacteria that demonstrated survival: Arthrobacter koreensis, Paenarthrobacter nitroguajacolicus, Mycetocola manganoxydans , and an Erwinia sp. Furthermore, we exposed these four microbes to 254 nm wavelength light at an intensity of 80 W/m 2 at a distance of ~18 cm for 10 minutes. Only A. koreensis demonstrated survival following UV exposure. Finally, we performed whole genome sequencing on the four strains to look for genetic markers of stress resistance. When we compared the genomes of the four strains, we found that genes coding for GGDEF and EAL domains with PAS/PAC sensors were only found in A. koreensis . These domains, modulated by PAS/PAC sensors, are hypothesized to facilitate survival under drying, desiccation, and proton irradiation. Drying and Desiccation : PAS domains sense hydration changes and modulate GGDEF and EAL domain activity to adjust c-di-GMP levels, enhancing resistance to desiccation. For instance, in Pseudomonas aeruginosa , the PAS domain of RbdA modulates activity under varying hydration conditions, affecting stress responses [1]. Proton Irradiation : Proton irradiation causes oxidative stress, leading to ROS generation. PAS domains detect this stress and modulate GGDEF and EAL domains to manage oxidative stress responses. In Shewanella , EAL domain proteins modulated by PAS sensors help bacteria adapt to extreme conditions [2]. These genes upregulate other stress response genes, protecting membrane function, protein stability, DNA repair, and antioxidant defenses. The modulation of c-di-GMP by PAS domains is crucial for bacterial adaptation to stress conditions, enabling dynamic physio-logical adjustments [3]. Understanding these mechanisms provides insights into bacterial stress responses and strategies for controlling bacterial growth [4]. Conclusions : These findings indicate that clean-rooms harbor extremophile microbes that may be able to survive conditions in deep space. Furthermore, while we identified certain stress-response genes that may be at least partly responsible for the phenotypes observed in this study, there are likely unidentified genes or characteristics about A. koreensis , and other bacteria, that may allow them to survive in harsh environments. Future studies will focus on identifying these unknown genes and characteristics, further elucidating the mechanisms of extremophile survival and potentially informing the development of new biotechnologies for space exploration and other extreme environments.

Chelsi Cassilly↗
DOE OSTI2013

Evolution Of USDOE Performance Assessments Over 20 Years

Performance assessments (PAs) have been used for many years for the analysis of post-closure hazards associated with a radioactive waste disposal facility and to provide a reasonable expectation of the ability of the site and facility design to meet objectives for the protection of members of the public and the environment. The use of PA to support decision-making for LLW disposal facilities has been mandated in United States Department of Energy (USDOE) directives governing radioactive waste management since 1988 (currently DOE Order 435.1, Radioactive Waste Management). Prior to that time, PAs were also used in a less formal role. Over the past 20+ years, the USDOE approach to conduct, review and apply PAs has evolved into an efficient, rigorous and mature process that includes specific requirements for continuous improvement and independent reviews. The PA process has evolved through refinement of a graded and iterative approach designed to help focus efforts on those aspects of the problem expected to have the greatest influence on the decision being made. Many of the evolutionary changes to the PA process are linked to the refinement of the PA maintenance concept that has proven to be an important element of USDOE PA requirements in the context of supporting decision-making for safe disposal of LLW. The PA maintenance concept represents the evolution of the graded and iterative philosophy and has helped to drive the evolution of PAs from a deterministic compliance calculation into a systematic approach that helps to focus on critical aspects of the disposal system in a manner designed to provide a more informed basis for decision-making throughout the life of a disposal facility (e.g., monitoring, research and testing, waste acceptance criteria, design improvements, data collection, model refinements). A significant evolution in PA modeling has been associated with improved use of uncertainty and sensitivity analysis techniques to support efficient implementation of the graded and iterative approach. Rather than attempt to exactly predict the migration of radionuclides in a disposal unit, the best PAs have evolved into tools that provide a range of results to guide decision-makers in planning the most efficient, cost effective, and safe disposal of radionuclides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Evolution of US DOE Performance Assessments Over 20 Years - 13597

Performance assessments (PAs) have been used for many years for the analysis of post-closure hazards associated with a radioactive waste disposal facility and to provide a reasonable expectation of the ability of the site and facility design to meet objectives for the protection of members of the public and the environment. The use of PA to support decision-making for LLW disposal facilities has been mandated in United States Department of Energy (US DOE) directives governing radioactive waste management since 1988 (currently DOE Order 435.1, Radioactive Waste Management). Prior to that time, PAs were also used in a less formal role. Over the past 20+ years, the US DOE approach to conduct, review and apply PAs has evolved into an efficient, rigorous and mature process that includes specific requirements for continuous improvement and independent reviews. The PA process has evolved through refinement of a graded and iterative approach designed to help focus efforts on those aspects of the problem expected to have the greatest influence on the decision being made. Many of the evolutionary changes to the PA process are linked to the refinement of the PA maintenance concept that has proven to be an important element of US DOE PA requirements in the context of supporting decision-making for safe disposal of LLW. The PA maintenance concept is central to the evolution of the graded and iterative philosophy and has helped to drive the evolution of PAs from a deterministic compliance calculation into a systematic approach that helps to focus on critical aspects of the disposal system in a manner designed to provide a more informed basis for decision-making throughout the life of a disposal facility (e.g., monitoring, research and testing, waste acceptance criteria, design improvements, data collection, model refinements). A significant evolution in PA modeling has been associated with improved use of uncertainty and sensitivity analysis techniques to support efficient implementation of the graded and iterative approach. Rather than attempt to exactly predict the migration of radionuclides in a disposal unit, the best PAs have evolved into tools that provide a range of results to guide decision-makers in planning the most efficient, cost effective, and safe disposal of radionuclides. (authors)

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

Radionuclide Risk Coefficient Uncertainty Distributions for Use in Performance Assessments - 19156

Traditionally, radiation dose has been used as the regulatory criterion for decision making in performance assessments (PAs), despite the concept of cancer risk arguably being a more easily understood endpoint than dose for the public, and a preferable metric for decision analysis. However, the United States Environmental Protection Agency (EPA) has developed risk parameters for use in risk assessments and PAs in the form of radionuclide-specific risk coefficients, or RCs, which are published in various Federal Guidance Reports (FGRs). RCs are employed as scalars to convert environmental radionuclide exposure (via ingestion, inhalation, and external exposure) estimates to incremental lifetime cancer risk (ILCR). ILCR is the additional cancer risk averaged over a lifetime, over-and-above all-cause cancer risk, associated with carcinogen exposure. Uncertainties associated with RCs are discussed in FGR 13 and in a joint report published by EPA and Oak Ridge National Laboratory, but statistical distributions for the RCs were not directly developed. The uncertainty assessments in the EPA/ONRL report were based on dosimetric modeling and elicitation of nine experts. From these sources, five uncertainty categories were defined based on ratios of the 5. and 95. quantiles of uncertainty. Thus, the representations of uncertainty defined by EPA/ORNL are not distributions in a traditional sense. Furthermore, the authors only addressed uncertainty in RCs for inhalation and ingestion pathways. We develop a methodology for assigning statistical distributions to EPA's published mortality RC values (i.e. to estimate the probability of dying from radiation-induced cancers) for the inhalation (slow, medium, and fast absorption types), ingestion (water, food, and soil), and external exposure pathways associated with all cancer types. We employed the same dosimetric concepts and assumptions as EPA/ORNL, including cancer risk (dose-response) distributional information from a previous expert elicitation, which was also employed by EPA/ORNL in their work. We assumed that uncertainty in RCs can be described by lognormal distributions based on the modeling conducted previously by EPA/ORNL, and that point estimates tabulated in FGR 13 represent median values of the distributions. We also extended EPA/ORNL's uncertainty ratios to statistical distributions for external exposure RCs. The results are a set of radionuclide-specific distributions that are applicable in PAs that focus on cancer mortality. These distributions are currently and will subsequently be employed in PAs at various sites, in addition to the required regulatory dose limits. Quantification of ILCRs and associated uncertainty in PAs will provide regulators and the public with additional information for good decision making. Future directions include further refinement of the distributions and development of statistical distributions for morbidity RCs, which are used to estimate the probability of developing, but not necessarily dying as a result of, radiation-induced cancer. (authors)

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

Non-conservative Management of Placenta Accreta Spectrum in the Hybrid Operating Room: A Retrospective Cohort Study

Introduction: Hysterectomy is the standard of care in placenta accreta spectrum (PAS). To reduce the risks of obstetric hemorrhage during surgery, endovascular interventions have been proposed. Our aim is to evaluate the feasibility and safety of the overall non-conservative management of PAS in the hybrid operating room (OR) to replace the classic two-step procedure (catheterization in the interventional radiology suite and transfer to conventional OR). Materials and Methods: This is a retrospective study of series of patients with histopathologic confirmation of PAS treated in the hybrid OR at the same university hospital. We used for comparison our historical cohort managed with the standard two-step procedure. Results: We included 110 patients, 80 in the conventional OR and 30 in the hybrid OR. There were no cases of major complications attributable to the endovascular procedures. In the two-step procedure, there were 10 (12.5%) intra-arterial catheter displacements that required repositioning in the conventional OR under mobile C-arm fluoroscopy and no cases in the hybrid OR (p = 0.04). The mean operative time was 380 + 42 min in the conventional OR and 296 + 66 min in the hybrid OR (p = .00001). There were no differences in the gestational age at delivery, postoperative length of stay, or large-volume blood transfusion. There were no maternal deaths. Conclusions: The overall non-conservative management of PAS in the hybrid OR has shown to be feasible and safe in our series, offering potential advantages to replace the classic two-step procedure. More studies are needed to evaluate whether this strategy is cost-effective and whether it may improve maternal and perinatal outcomes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Phosphonic acid modifiers for enhancing selective hydrodeoxygenation over Pt catalysts: The role of the catalyst support

Bifunctional catalysts comprised of both noble metal and Bronsted acid sites are of growing interest for many reactions, such as the hydrodeoxygenation (HDO) of oxygenates produced by the deconstruction of lignocellulosic biomass. One method of preparing a bifunctional metal-acid catalyst is to modify the supporting material of a metal catalyst with acid-containing ligands, such as phosphonic acids (PAs), which provide tunable Bronsted acid sites at the metal-support interface. Here, we explore the potential for PA modification to improve HDO rates on Al 2 O 3 , TiO 2 , CeO 2 , and SiO 2 -Al 2 O 3 supports. PAs containing either alkyl or carboxylic acid (CA) tails were used to modify Pt catalysts on each support. PA modification improved HDO rates for the model compound benzyl alcohol when applied to Pt supported by Al 2 O 3 , TiO 2 , and CeO 2 , but had a negative effect on the HDO rate of Pt/SiO 2 -Al 2 O 3 . Measurements of the relative strength of Bronsted acid sites present on the modified and unmodified catalysts suggested that PAs improved HDO when they provided new or stronger Bronsted acid sites. Additionally, the strength of the Bronsted acid sites provided by PA modifiers were tunable by altering the tail functionality, which affected the rates of HDO. These results suggest that PAs can be used to modify a variety of supports to prepare bifunctional acid-metal catalysts.

09 BIOMASS FUELS↗
DOE OSTI2026

Understanding the effect of organic coatings on 4-nitrostyrene hydrogenation selectivity over Pt/TiO 2 catalysts

The hydrogenation of 4-nitrostyrene was investigated over Pt/TiO 2 catalysts to understand the effects of different catalyst coatings on product selectivity and reaction rates. This reaction is a much-investigated selectivity probe due to difficulty in controlling reactivity between the nitro and vinyl groups of 4-nitrostyrene, with C=C reduction generally being more favorable. 4-Nitrostyrene hydrogenation reactions were carried out in a batch reactor using uncoated, organothiol coated, phosphonic acid (PA) coated, and ion-conducting polymer (ionomer) coated catalysts. Thiols form dense coatings on Pt surfaces, whereas PAs preferentially accumulate on TiO 2 ; ionomer binding preference is unknown for this type of catalyst. The coating densities of the thiols and PAs were varied to observe the effects of loading on catalytic activity and reaction selectivity relative to the uncoated catalyst. Changes in selectivity were observed for catalysts with all coatings, with thiol coatings shifting selectivity towards the nitro reduction product, 4-vinylaniline (4-VA), and both ionomer and PA coatings shifting towards 4-ethylnitrobenzene, the olefin hydrogenation product. It was observed that selectivity toward 4-VA increased with thiol coating density, where 1,2-benzenedithiol (BDT) coated catalysts exhibited a selectivity of >99%. These changes were attributed to the identity of the adsorption sites blocked by the different coatings: blocking of metal sites via thiols decreased the rate of C=C hydrogenation, whereas blocking of TiO 2 sites by PAs decreased the rate of nitro group hydrogenation. The changes observed for ionomer and PA coatings suggested that ionomers, like PAs, bind preferentially to the metal oxide support rather than the active metal. This work provides new support to the proposal that nitro group hydrogenation preferentially occurs on TiO 2 sites after hydrogen spillover and underscores how selection of ligand functionality can be used to tune catalyst selectivity.

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

Positron annihilation spectroscopy of defects in nuclear and irradiated materials- a review

Positron is the only probe that can detect individual atomic vacancies and small and large vacancy clusters induced by irradiation with remarkable sensitivity, providing information about their size, concentration, and chemical environment. The focus of this review article is to provide guidance to facilitate applications of positron annihilation spectroscopy (PAS) in irradiation-induced defect studies to advance the development of new radiation-tolerant materials. The principle of PAS, its techniques, and data analysis methods are described. PAS studies of defects in nuclear and irradiated materials are reviewed and discussed in depth. Future developments to advance PAS applications in nuclear materials research and studies of materials under extreme environments are presented.

Atomic scale defects↗
DOE OSTI2017

Cathepsin-Mediated Cleavage of Peptides from Peptide Amphiphiles Leads to Enhanced Intracellular Peptide Accumulation

Peptides synthesized in the likeness of their native interaction domain(s) are natural choices to target protein protein interactions (PPIs) due to their fidelity of orthostatic contact points between binding partners. Despite therapeutic promise, intracellular delivery of biofunctional peptides at concentrations necessary for efficacy remains a formidable challenge. Peptide amphiphiles (PAs) provide a facile method of intracellular delivery and stabilization of bioactive peptides. PAs consisting of biofunctional peptide headgroups linked to hydrophobic alkyl lipid-like tails prevent peptide hydrolysis and proteolysis in circulation, and PA monomers are internalized via endocytosis. However, endocytotic sequestration and steric hindrance from the lipid tail are two major mechanisms that limit PA efficacy to target intracellular PPIs. To address these problems, we have constructed a PA platform consisting of cathepsin-B cleavable PAs in which a selective p53-based inhibitory peptide is cleaved from its lipid tail within endosomes, allowing for intracellular peptide accumulation and extracellular recycling of the lipid moiety. We monitor for cleavage and follow individual PA components in real time using a resonance energy transfer (FRET)-based tracking system. Using this platform, components in real time using a Forster we provide a better understanding and quantification of cellular internalization, trafficking, and endosomal cleavage of PAs and of the ultimate fates of each component.

Acar, Handan↗
DOE OSTI2021

Scaling Theory of Neutral Sequence-Specific Polyampholytes

The primary sequence of charged monomers in a polyampholyte has a profound effect on its conformational properties. In this work, theory and simulations are used to predict how the sequence influences the single-chain behavior of globally neutral polyampholytes (PAs) under salt-free conditions. We consider PAs with Markov statistics of charges, where charge “blockiness” is defined by the correlation λ along the chain. These PAs cover a wide spectrum of primary sequences ranging from alternating (λ = –1) to ideally random (λ = 0) to diblock (λ → 1). In a theta solvent, sufficiently long PAs of any primary sequence form globules, but their internal structure, as well as the position and sharpness of the coil–globule transition, crucially depends on λ. Further, using scaling arguments, we demonstrate that the excess charge of the globule correlation volume (blob) increases with increasing λ, thereby inducing stronger Coulomb attractions between neighboring blobs of opposite charge and leading to higher density PA globules. Scaling predictions are supported by the results of the random phase approximation (RPA) and coarse-grained molecular dynamics simulations. A generalization to good and poor solvents is presented that enables the construction of the resulting scaling diagram of PA conformations in terms of solvent quality and charge blockiness, thereby providing a comprehensive molecular understanding of the role of the PA primary sequence in the chain structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗