ESR and X-ray Structure Investigations on the Binding and Mechanism of Inhibition of the Native State of Myeloperoxidase with Low Molecular Weight Fragments
Abstract not provided
Chavali, Balagopalakrishna↗
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Results of Modeling and Simulation Support to Specia Nuclear Material Handling Facility Operations - 16053
Newport News Shipbuilding (NNS) is the sole designer and provider of nuclear powered aircraft carriers and one of only two companies in the United States to build nuclear powered submarines. As part of the upkeep of aircraft carriers, the ships return to NNS once in their lifetime for a complex overhaul and to be refueled. In support of overhaul operations NNS maintains a state of the art Special Nuclear Material (SNM) handling facility. Due to the complex nature of the operations that occur within this facility, during the design and initial operation of the building NNS developed a facility simulation model to provide decision support during the project planning and operational phases. This tool allows users to experiment with process times, process order, equipment utilization, personnel utilization and spatial utilization. By capturing the planned operations, time distributions for operations, equipment sizes and uses and personnel requirements, the tool accurately reflects the planned use of the facility. This realism allows the user to experiment with any aspect of the facility, in a controlled and cost effective space, and determine how changes or potential delays may impact overall facility operations. Thus the model allows for rapid exploration of multiple scenarios to determine likely outcomes, allowing a user to identify risks well ahead of their realization and explore mitigation strategies in a controlled space, to determine the ideal path forward. The tool was successful during the initial operation of the facility in helping to identify and mitigate risks related to the complex operations occurring during SNM handling. The tool is now in use to support planning for the next series of operations that will occur within the facility. The initial operations the model supported occurred during the deactivation of the USS Enterprise, and future operation will focus on the overhaul of Nimitz class aircraft carriers. The NNS planning team is currently using the tool to assess potential risks and challenges that are identified as potentially impacting the schedule and timelines for these overhaul processes. In addition, the NNS development team is working to add new operational steps to the model, capturing work that is occurring near the facility, but which directly impacts the facilities operational abilities. In conjuncture with the engineering planning division, the NNS development team has run over 20 complex scenarios through the tool. The team has provided output from these scenarios to both NNS personnel and government representatives. To date the model has successfully supported the identification of several feasible paths to incorporate new processes, dictated by the work to support a overhaul vs a deactivation. The model also provides a spatial arrangement component that allows users to experiment with different equipment placement within the facility. Due to the fidelity of the model, arranging equipment with the spatial component allows a user to set up the facility in an experimental layout and run the processes inside the facility to determine if the layout will be feasible, or if it would impact operational capabilities. Additionally, the spatial component allows for visual collaboration between stakeholders to ensure all operational personnel are aware of the current and planned layout, and that they do not locate equipment or work stations in locations that would interfere with facility operations. The spatial component, in combination with the simulation component, has resulted in several documented improvements in process. These include: the identification of additional equipment which could be stored outside the facility, without impacting operations, to increase space; confirmation of the ideal placement of a large water tank; and identification of several risks related to planned equipment storage area, allowing the team to develop new plans and avoid realizing the risk. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Modeling and Simulation of Phased Array Antennas to Support Next-Generation Satellite Design
Developing enhanced simulation capabilities has become a significant priority for the Space Communications and Navigation (SCaN) project at NASA as new space communications technologies are proposed to replace aging NASA communications assets, such as the Tracking and Data Relay Satellite System (TDRSS). When developing the architecture for these new space communications assets, it is important to develop updated modeling and simulation methodologies, such that competing architectures can be weighed against one another and the optimal path forward can be determined. There have been many simulation tools developed here at NASA for the simulation of single RF link budgets, or for the modeling and simulation of an entire network of spacecraft and their supporting SCaN network elements. However, the modeling capabilities are never fully complete and as new technologies are proposed, gaps are identified. One such gap is the ability to rapidly develop high fidelity simulation models of electronically steerable phased array systems. As future relay satellite architectures are proposed that include optical communications links, electronically steerable antennas will become more desirable due to the reduction in platform vibration introduced by mechanically steerable devices. In this research, we investigate how modeling of these antennas can be introduced into out overall simulation and modeling structure. The ultimate goal of this research is two-fold. First, to enable NASA engineers to model various proposed simulation architectures and determine which proposed architecture meets the given architectural requirements. Second, given a set of communications link requirements for a proposed satellite architecture, determine the optimal configuration for a phased array antenna. There is a variety of tools available that can be used to model phased array antennas. To meet our stated goals, the first objective of this research is to compare the subset of tools available to us, trading-off modeling fidelity of the tool with simulation performance. When comparing several proposed architectures, higher- fidelity modeling may be desirable, however, when iterating a proposed set of communication link requirements across ranges of phased array configuration parameters, the practicality of performance becomes a significant requirement. In either case, a minimum simulation - fidelity must be met, regardless of performance considerations, which will be discussed in this research. Given a suitable set of phased array modeling tools, this research then focuses on integration with current SCaN modeling and simulation tools. While properly modeling the antenna elements of a system are vital, this is only a small part of the end-to-end communication path between a satellite and the supporting ground station and/or relay satellite assets. To properly model a proposed simulation architecture, this toolset must be integrated with other commercial and government development tools, such that the overall architecture can be examined in terms of communications, reliability, and cost. In this research, integration with previously developed communication tools is investigated.
Phased Array↗
Extrapolating active layer thickness measurements across Arctic polygonal terrain using LiDAR and NDVI data sets
Landscape attributes that vary with microtopography, such as active layer thickness (ALT), are labor intensive and difficult to document effectively through in situ methods at kilometer spatial extents, thus rendering remotely sensed methods desirable. Spatially explicit estimates of ALT can provide critically needed data for parameterization, initialization, and evaluation of Arctic terrestrial models. In this work, we demonstrate a new approach using high-resolution remotely sensed data for estimating centimeter-scale ALT in a 5 km 2 area of ice-wedge polygon terrain in Barrow, Alaska. We use a simple regression-based, machine learning data-fusion algorithm that uses topographic and spectral metrics derived from multisensor data (LiDAR and WorldView-2) to estimate ALT (2 m spatial resolution) across the study area. Comparison of the ALT estimates with ground-based measurements, indicates the accuracy (r 2 = 0.76, RMSE ±4.4 cm) of the approach. While it is generally accepted that broad climatic variability associated with increasing air temperature will govern the regional averages of ALT, consistent with prior studies, our findings using high-resolution LiDAR and WorldView-2 data, show that smaller-scale variability in ALT is controlled by local eco-hydro-geomorphic factors. This work demonstrates a path forward for mapping ALT at high spatial resolution and across sufficiently large regions for improved understanding and predictions of coupled dynamics among permafrost, hydrology, and land-surface processes from readily available remote sensing data.
58 GEOSCIENCES↗
Employing the Dynamics of the Electrochemical Interface in Aqueous Zinc-Ion Battery Cathodes
Intrinsically stable materials are desirable for constructing energy storage devices, which aim to demonstrate durability under the harsh electrochemical conditions that are detrimental to their lifespan. However, in this study it is demonstrated that the intrinsic instability of an electrochemical interface can be converted from an obstacle into an advantage. In aqueous zinc-ion batteries, manganese oxide (MnO 2 ) exhibits considerable dissolution even in electrolyte containing Mn 2+ salt. Balancing with redeposition alleviates the harmful impact of dissolution on performance and alters the trajectory of the active phase. Inclusion of Mn 2+ salt in the electrolyte induces MnO 2 deposition on all conductive surfaces, requiring that distracting side reactions be eliminated to isolate the dynamics of the active phase. Under conditions favoring dissolution, capacity decreases dramatically and a highly crystalline tetragonal ZnMn 2 O 4 phase forms, while redeposition helps maintain capacity and promotes a disordered cubic Zn-rich phase. Ultimately, this work aims to illuminate a path forward to unlock the potential of batteries made with materials that are fundamentally unstable in their operating environment.
25 ENERGY STORAGE↗
Delineating the Impact of Transition‐Metal Crossover on Solid‐Electrolyte Interphase Formation with Ion Mass Spectrometry
Abstract Lithium‐metal batteries (LMB) employing cobalt‐free layered‐oxide cathodes are a sustainable path forward to achieving high energy densities, but these cathodes exhibit substantial transition‐metal dissolution during high‐voltage cycling. While transition‐metal crossover is recognized to disrupt solid‐electrolyte interphase (SEI) formation on graphite anodes, experimental evidence is necessary to demonstrate this for lithium‐metal anodes. In this work, advanced high‐resolution 3D chemical analysis is conducted with time‐of‐flight secondary‐ion mass spectrometry (TOF‐SIMS) to establish spatial correlations between the transition metals and electrolyte decomposition products found on cycled lithium‐metal anodes. Insights into the localization of various chemistries linked to crucial processes that define LMB performance, such as lithium deposition, SEI growth, and transition‐metal deposition are deduced from a precise elemental and spatial analysis of the SEI. Heterogenous transition‐metal deposition is found to perpetuate both heterogeneous SEI growth and lithium deposition on lithium‐metal anodes. These correlations are confirmed across various lithium‐metal anodes that are cycled with different cobalt‐free cathodes and electrolytes. An advanced electrolyte that is stable to higher voltages is shown to minimize transition‐metal crossover and its effects on lithium‐metal anodes. Overall, these results highlight the importance of maintaining uniform SEI coverage on lithium‐metal anodes, which is disrupted by transition‐metal crossover during operation at high voltages.
Chemistry↗
Binder-Free Graphite Anodes for Next-Generation High-Performance Lithium-Ion Batteries
High-energy density anodes are crucial for next-generation lithium-ion batteries (LIBs) particularly for electric vehicle (EV) applications. Sluggish lithium-diffusion kinetics coupled with conventional anode fabrication processes containing polymeric binders hinder fast-charging capabilities and high-energy density of graphite. Herein, we introduce a binder-free graphite anode fabrication strategy using the electrospinning technique that contains ~2.41% carbon nanotubes (CNTs). Our strategy relies on the formation of an interconnecting conductive CNT network coupled with an ultrathin N-doped carbon coating on graphite particles from sacrificial binders. This combination enhances both structural integrity and electrical conductivity and, in turn, improves fast-charging capabilities and high energy density of LIBs. The binder-free graphite anode achieves ~335.0 mAh g–1 capacity at C/3 rate over 400 cycles with capacity retention of >95% and average Coulombic efficiencies >99.95%. These promising results suggest that the binder-free anode fabrication with a multifunctional design approach could elevate the energy-density limits of the graphite anodes, solving high-energy density requirements of EVs, and potentially provides a path forward for the development of economically feasible energy storage systems for various applications.
Ozcan, Muca [ORNL] (ORCID:0000000320020474)↗
Identification and expression of small multidrug resistance transporters in early‐branching anaerobic fungi
Abstract Membrane‐embedded transporters impart essential functions to cells as they mediate sensing and the uptake and extrusion of nutrients, waste products, and effector molecules. Promiscuous multidrug exporters are implicated in resistance to drugs and antibiotics and are highly relevant for microbial engineers who seek to enhance the tolerance of cell factory strains to hydrophobic bioproducts. Here, we report on the identification of small multidrug resistance (SMR) transporters in early‐branching anaerobic fungi (Neocallimastigomycetes). The SMR class of transporters is commonly found in bacteria but has not previously been reported in eukaryotes. In this study, we show that SMR transporters from anaerobic fungi can be produced heterologously in the model yeast Saccharomyces cerevisiae , demonstrating the potential of these proteins as targets for further characterization. The discovery of these novel anaerobic fungal SMR transporters offers a promising path forward to enhance bioproduction from engineered microbial strains.
59 BASIC BIOLOGICAL SCIENCES↗
Regulatory utility of physiologically based pharmacokinetic modeling for assessing food impact in bioequivalence studies: A workshop summary report
This workshop report summarizes the presentations and panel discussion related to the use of physiologically based pharmacokinetic (PBPK) modeling approaches for food effect assessment, collected from Session 2 of Day 2 of the workshop titled “Regulatory Utility of Mechanistic Modeling to Support Alternative Bioequivalence Approaches.” The US Food and Drug Administration in collaboration with the Center for Research on Complex Generics organized this workshop where this particular session titled “Oral PBPK for Evaluating the Impact of Food on BE” presented successful cases of PBPK modeling approaches for food effect assessment. Recently, PBPK modeling has started to gain popularity among academia, industries, and regulatory agencies for its potential utility during bioavailability (BA) and/or bioequivalence (BE) studies of new and generic drug products to assess the impact of food on BA/BE. Considering the promises of PBPK modeling in generic drug development, the aim of this workshop session was to facilitate knowledge sharing among academia, industries, and regulatory agencies to understand the knowledge gap and guide the path forward. This report collects and summarizes the information presented and discussed during this session to disseminate the information into a broader audience for further advancement in this area.
60 APPLIED LIFE SCIENCES↗
Zeolite Nanosheets Stabilize Catalyst Particles to Promote the Growth of Thermodynamically Unfavorable, Small–Diameter Carbon Nanotubes
A challenge in the synthesis of single–wall carbon nanotubes (SWCNTs) is the lack of control over the formation and evolution of catalyst nanoparticles and the lack of control over their size or chirality. Here, zeolite MFI nanosheets (MFI–Ns) are used to keep cobalt (Co) nanoparticles stable during prolonged annealing conditions. Environmental transmission electron microscopy (ETEM) shows that the MFI–Ns can influence the size and shape of nanoparticles via particle/support registry, which leads to the preferential docking of nanoparticles to four or fewer pores and to the regulation of the SWCNT synthesis products. The resulting SWCNT population exhibits a narrow diameter distribution and SWCNTs of nearly all chiral angles, including sub–nm zigzag (ZZ) and near–ZZ tubes. Theoretical simulations reveal that the growth of these unfavorable tubes from unsupported catalysts leads to the rapid encapsulation of catalyst nanoparticles bearing them; their presence in the growth products suggests that the MFI–Ns prevent nanoparticle encapsulation and prologue ZZ and near–ZZ SWCNT growth. Furthermore, these results thus present a path forward for controlling nanoparticle formation and evolution, for achieving size– and shape–selectivity at high temperature, and for controlling SWCNT synthesis.
36 MATERIALS SCIENCE↗
Revealing the landscape of globally color-dual multi-loop integrands
Abstract We report on progress in understanding how to construct color-dual multi-loop amplitudes. First we identify a cubic theory, semi-abelian Yang-Mills, that unifies many of the color-dual theories studied in the literature, and provides a prescriptive approach for constructingD-dimensional color-dual numerators through one-loop directly from Feynman rules. By a simple weight counting argument, this approach does not further generalize to two-loops. As a first step in understanding the two-loop challenge, we use aD-dimensional color-dual bootstrap to successfully construct globally color-duallocaltwo-loop four-point nonlinear sigma model (NLSM) numerators. The double-copy of these NLSM numerators with themselves, pure Yang-Mills, and$$\mathcal{N}$$= 4 super-Yang-Mills correctly reproduce the known unitarity constructed integrands of special Galileons, Born-Infeld theory, and Dirac-Born-Infeld-Volkov-Akulov theory, respectively. Applying our bootstrap to two-loop four-point pure Yang-Mills, we exhaustively search the space of local numerators and find that it fails to satisfy global color-kinematics duality, completing a search previously initiated in the literature. We pinpoint the failure to the bowtie unitarity cut, and discuss a path forward towards non-local construction of color-dual integrands at generic loop order.
Physics↗
Sign flip triangulations of the amplituhedron
We present new triangulations of the m = 4 amplituhedron relevant for scattering amplitudes in planar N = 4 super-Yang-Mills, obtained directly from the combinatorial definition of the geometry. Using the “sign flip” characterization of the amplituhedron, we reproduce the canonical forms for the all-multiplicity next-tomaximally helicity violating (NMHV) and next-to-next-to-maximally helicity violating (N2MHV) tree-level as well as the NMHV one-loop cases, without using any input from traditional amplitudes methods. Our results provide strong evidence for the equivalence of the original definition of the amplituhedron [1] and the topological one [2], and suggest a new path forward for computing higher loop amplitudes geometrically. In particular, we realize the NMHV one-loop amplituhedron as the intersection of two amplituhedra of lower dimensionality, which is reflected in the novel structure of the corresponding canonical form.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Beyond relationships between homogeneous and heterogeneous catalysis
Scientists who regard catalysis as a coherent field have been striving for decades to articulate the fundamental unifying principles. But because these principles seem to be broader than chemistry, chemical engineering, and materials science combined, catalytic scientists commonly interact within the sub-domains of homogeneous, heterogeneous, and bio-catalysis, and increasingly within even narrower domains such as organocatalysis, phase-transfer catalysis, acid-base catalysis, zeolite catalysis, etc. Attempts to unify catalysis have motivated researchers to find relationships between homogeneous and heterogeneous catalysis and to mimic enzymes. These themes have inspired vibrant international meetings and workshops, and we have benefited from the idea exchanges and have some thoughts about a path forward.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Predicting the reliability of an additively-manufactured metal part for the third Sandia fracture challenge by accounting for random material defects
We describe an approach to predict failure in a complex, additively-manufactured stainless steel part as defined by the third Sandia Fracture Challenge. A viscoplastic internal state variable constitutive model was calibrated to fit experimental tension curves in order to capture plasticity, necking, and damage evolution leading to failure. Defects such as gas porosity and lack of fusion voids were represented by overlaying a synthetic porosity distribution onto the finite element mesh and computing the elementwise ratio between pore volume and element volume to initialize the damage internal state variables. These void volume fraction values were then used in a damage formulation accounting for growth of these existing voids, while new voids were allowed to nucleate based on a nucleation rule. Blind predictions of failure are compared to experimental results. The comparisons indicate that crack initiation and propagation were correctly predicted, and that an initial porosity field superimposed as higher initial damage may provide a path forward for capturing material strength uncertainty. Here, the latter conclusion was supported by predicted crack face tortuosity beyond the usual mesh sensitivity and variability in predicted strain to failure; however, it bears further inquiry and a more conclusive result is pending compressive testing of challenge-built coupons to de-convolute materials behavior from the geometric influence of significant porosity.
36 MATERIALS SCIENCE↗
Stellarator Research Opportunities: A Report of the National Stellarator Coordinating Committee
This paper is the product of a stellarator community workshop, organized by the National Stellarator Coordinating Committee and referred to as Stellcon, that was held in Cambridge, Massachusetts in February 2016, hosted by MIT. The workshop was widely advertised, and was attended by 40 scientists from 12 different institutions including national labs, universities and private industry, as well as a representative from the Department of Energy. The final section of this document describes areas of community wide consensus that were developed as a result of the discussions held at that workshop. Areas where further study would be helpful to generate a consensus path forward for the US stellarator program are also discussed. The program outlined in this document is directly responsive to many of the strategic priorities of FES as articulated in “Fusion Energy Sciences: A Ten-Year Perspective (2015–2025)” [1]. The natural disruption immunity of the stellarator directly addresses “Elimination of transient events that can be deleterious to toroidal fusion plasma confinement devices” an area of critical importance for the US fusion energy sciences enterprise over the next decade. Another critical area of research “Strengthening our partnerships with international research facilities,” is being significantly advanced on the W7-X stellarator in Germany and serves as a test-bed for development of successful international collaboration on ITER. Finally, this report also outlines how materials science as it relates to plasma and fusion sciences, another critical research area, can be carried out effectively in a stellarator. Additionally, significant advances along two of the Research Directions outlined in the report; “Burning Plasma Science: Foundations—Next-generation research capabilities”, and “Burning Plasma Science: Long pulse—Sustainment of Long-Pulse Plasma Equilibria” are proposed.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Fusion Innovation and the Valley of Death—Lessons from Fission
Over the past several decades, the United States (U.S.) and other countries have done important research and development in advanced nuclear energy technologies, both fission and fusion. The urgency of our current climate, energy, and security needs have prompted a concerted effort by innovators, investors, and the public sector to transition from research and development (R&D) to demonstration and commercialization—to cross the proverbial “valley of death.” The stakes are high: humanity needs clean energy options, and the failure of any promising alternative will lower our odds of success. The process of moving an innovation into use has often been described in phases that begin with early research and end with deployment at scale. Between those two phases lies an area often referred to as the “valley of death” because it can require a long period of time, large investments, and often includes significant challenges related to regulation, standardization, and entering markets already structured around incumbent technologies. What can we learn from recent experience with fission to inform our path forward with fusion? At least five key lessons rise to the top: 1) Set bold targets; 2) Empower the private sector; 3) Engage with regulators and the public; 4) Address costs and markets; and 5) Deliver results. Here, this editorial will consider each of these in turn.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Invited Review Paper in Commemoration of Over 50 Years of Oxidation of Metals: Addressing the Role of Water Vapor on Long-Term Stainless Steel Oxidation Behavior
In the past 20 years, it has become clear that the long-term exposure of chromia-forming austenitic stainless steels to air containing ~ 10 vol% water vapor at 650–800 °C significantly increases the Cr consumption rate compared to laboratory air. However, a similar acceleration does not occur in 100% steam because O 2 is not available to form volatile CrO 2 (OH) 2 . As the research has shown, this accelerated Cr loss is particularly important for thin-walled components like gas turbine recuperators. Typically, conventional austenitic stainless steels exhibit accelerated attack (i.e., rapid formation of Fe-rich oxide nodules), while higher alloyed steels resist this type of degradation until the alloy surface becomes Cr depleted. The development of strategies and solutions for this issue are reviewed. Model Fe–Cr–Ni alloys have been used to study composition effects on this behavior. For example, increasing the Mn content up to ~ 4 wt% was not beneficial, but increasing the Ni content improved oxidation resistance in this environment. However, at 650–700 °C even highly alloyed steels showed surface Cr depletion at alloy grain boundaries resulting in Fe-rich oxide nodule formation. The path forward for this issue will require more refined mechanistic understanding and increased used of modeling to develop better application-specific lifetime models to identify the most cost-effective alloy solutions.
36 MATERIALS SCIENCE↗
A Review of Abrupt Permafrost Thaw: Definitions, Usage, and a Proposed Conceptual Framework
Purpose of ReviewWe review how ‘abrupt thaw’ has been used in published studies, compare these definitions to abrupt processes in other Earth science disciplines, and provide a definitive framework for how abrupt thaw should be used in the context of permafrost science.Recent FindingsWe address several aspects of permafrost systems necessary for abrupt thaw to occur and propose a framework for classifying permafrost processes as abrupt thaw in the future. Based on a literature review and our collective expertise, we propose that abrupt thaw refers to thaw processes that lead to a substantial persistent environmental change within a few decades. Abrupt thaw typically occurs in ice-rich permafrost but may be initiated in ice-poor permafrost by external factors such as hydrologic change (i.e., increased streamflow, soil moisture fluctuations, altered groundwater recharge) or wildfire.SummaryPermafrost thaw alters greenhouse gas emissions, soil and vegetation properties, and hydrologic flow, threatening infrastructure and the cultures and livelihoods of northern communities. The term ‘abrupt thaw’ has emerged in scientific discourse over the past two decades to differentiate processes that rapidly impact large depths of permafrost, such as thermokarst, from more gradual, top-down thaw processes that impact centimeters of near-surface permafrost over years to decades. However, there has been no formal definition for abrupt thaw and its use in the scientific literature has varied considerably. Our standardized definition of abrupt thaw offers a path forward to better understand drivers and patterns of abrupt thaw and its consequences for global greenhouse gas budgets, impacts to infrastructure and land-use, and Arctic policy- and decision-making.
Webb, Hailey↗