Emerging materials and design principles for wurtzite-type ferroelectrics
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Lee, Cheng-Wei↗
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Design Principles for Efficient and Stable Water Splitting Photoelectrocatalysts
Photoelectrochemical water splitting is a promising avenue for sustainable production of hydrogen used in the chemical industry and hydrogen fuel cells. The basic components of most photoelectrochemical water splitting systems are semiconductor light absorbers coupled to electrocatalysts, which perform the desired chemical reactions. A critical challenge for the design of these systems is the lack of stability for the majority of desired semiconductors under operating water splitting conditions. One strategy to address this issue is to protect the semiconductor by covering it with a stabilizing insulator layer, creating a metal–insulator–semiconductor (MIS) architecture, which has demonstrated improved stability. In addition to enhanced stability, the insulator layer may significantly affect the electron and hole transfer, which governs the recombination rates. Furthermore, the insertion of an insulator layer leads to the introduction of additional insulator/electrocatalyst and insulator/semiconductor interfaces. These interfaces can impact the system’s performance significantly, and they need to be carefully engineered to optimize the efficiencies of MIS systems. In this Account, we describe our recent progress in shedding light on the critical role of the insulator and the interfaces on the performance of MIS systems. We discuss our findings by focusing on the concrete example of planar n-type Si protected by a HfO 2 insulator layer and coupled to a Ni or Ir electrocatalyst that performs the oxygen evolution reaction, one of the water splitting half-reactions. To improve our fundamental understanding of the insulator layer, we precisely control the HfO 2 insulator thickness using atomic layer deposition (ALD), and we perform a series of rigorous electrochemical experiments coupled with theory and modeling. We demonstrate that by tuning the insulator thickness, we can control the flux and recombination of photogenerated electrons and holes to optimize the generated photovoltage. Despite optimizing the thickness, we find that the maximum generated photovoltage in MIS systems is often significantly lower than the upper performance limit, i.e., there are additional losses in the system that could not be addressed by optimizing the insulator thickness. We identify the sources of these losses and describe strategies to minimize them by a combination of improving the semiconductor light absorption, removing nonidealities associated with interfacial defects, and finding alternative insulators with improved charge carrier selectivity. Finally, we quantify the improvements that can be obtained by implementing these specific strategies. Our collective work outlines strategies to analyze MIS systems, identify the sources of efficiency losses, and optimize the design to approach the fundamental performance limits. Furthermore, these general approaches are broadly applicable to photoelectrochemical materials that utilize sunlight to produce value-added chemicals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The Spatial Vision Tree: A Generic Pattern Recognition Engine- Scientific Foundations, Design Principles, and Preliminary Tree Design
New foundational ideas are used to define a novel approach to generic visual pattern recognition. These ideas proceed from the starting point of the intrinsic equivalence of noise reduction and pattern recognition when noise reduction is taken to its theoretical limit of explicit matched filtering. This led us to think of the logical extension of sparse coding using basis function transforms for both de-noising and pattern recognition to the full pattern specificity of a lexicon of matched filter pattern templates. A key hypothesis is that such a lexicon can be constructed and is, in fact, a generic visual alphabet of spatial vision. Hence it provides a tractable solution for the design of a generic pattern recognition engine. Here we present the key scientific ideas, the basic design principles which emerge from these ideas, and a preliminary design of the Spatial Vision Tree (SVT). The latter is based upon a cryptographic approach whereby we measure a large aggregate estimate of the frequency of occurrence (FOO) for each pattern. These distributions are employed together with Hamming distance criteria to design a two-tier tree. Then using information theory, these same FOO distributions are used to define a precise method for pattern representation. Finally the experimental performance of the preliminary SVT on computer generated test images and complex natural images is assessed.
Rahman, Zia-ur↗
Safe Operations at Roadway Junctions - Design Principles from Automated Guideway Transit
Herein this paper describes a system-level view of a fully automated transit system comprising a fleet of automated vehicles (AVs) in driverless operation, each with an SAE level 4 Automated Driving System, along with its related safety infrastructure and other system equipment. This AV system-level control is compared to the automatic train control system used in automated guideway transit technology, particularly that of communications-based train control (CBTC). Drawing from the safety principles, analysis methods, and risk assessments of CBTC systems, comparable functional subsystem definitions are proposed for AV fleets in driverless operation. With the prospect of multiple AV fleets operating within a single automated mobility district, the criticality of protecting roadway junctions requires an approach like that of automated fixed-guideway transit systems, in which a guideway switch zone "interlocking" at each junction location deconflicts railway traffic, affirming safe passage. The analogous AV protection safety subsystem is defined as fail-safe equipment that monitors roadway intersections and junctions, communicates traffic signal status, perceives and communicates alerts and signals to AV connected vehicles concerning potential unsafe conditions, and performs related primary safety functions. Conclusions are drawn that the AV protection roadway intersection functions must be performed by local roadside equipment dedicated to protecting each roadway intersection and junction. Further, it is concluded that the communications technology connecting the infrastructure with the vehicle to perform this vital, fail-safe protection should meet specific functional and performance criteria.
33 ADVANCED PROPULSION SYSTEMS↗
Design Principles for High-Capacity Mn-Based Cation-Disordered Rocksalt Cathodes
Abstract not provided
Lun, Zhengyan↗
Leveraging Triphenylphosphine-Containing Polymers to Explore Design Principles for Protein-Mimetic Catalysts
Complex interactions between noncoordinating residues are significant yet commonly overlooked components of macromolecular catalyst function. While these interactions have been demonstrated to impact binding affinities and catalytic rates in metalloenzymes, the roles of similar structural elements in synthetic polymeric catalysts remain underexplored. Using a model Suzuki–Miyuara cross-coupling reaction, we performed a series of systematic studies to probe the interconnected effects of metal–ligand cross-links, electrostatic interactions, and local rigidity in polymer catalysts. To achieve this, a novel bifunctional triphenylphosphine acrylamide (BisTPPAm) monomer was synthesized and evaluated alongside an analogous monofunctional triphenylphosphine acrylamide (TPPAm). In model copolymer catalysts, increased initial reaction rates were observed for copolymers untethered by Pd complexation (BisTPPAm-containing) compared to Pd-cross-linked catalysts (TPPAm-containing). Further, incorporating local rigidity through secondary structure-like and electrostatic interactions revealed nonmonotonic relationships between composition and the reaction rate, demonstrating the potential for tunable behavior through secondary-sphere interactions. Lastly, through rigorous cheminformatics featurization strategies and statistical modeling, we quantitated relationships between chemical descriptors of the substrate and reaction conditions on catalytic performance. Collectively, these results provide insights into relationships among the composition, structure, and function of protein-mimetic catalytic copolymers.
Catalysts↗
Design principles for nickel-hydrogen cells and batteries
Nickel-hydrogen cells and, more recently, bipolar batteries have been built by a variety of organizations. The design principles that have been used by the technology group at the NASA Lewis Research Center draw upon their extensive background in separator technology, alkaline fuel cell technology, and several alkaline cell technology areas. These design principles have been incorporated into both the more contemporary individual pressure vessel (IPV) designs that were pioneered by other groups, as well as the more recent bipolar battery designs using active cooling that are being developed at NASA Lewis Research Center and under contract. These principles are rather straightforward applications of capillary force formalisms, coupled with the slowly developing data base resulting from careful post test analyses. The objective of this overall effort is directed towards the low-Earth-orbit (LEO) application where the cycle life requirements are much more severe than the geosynchronous-orbit (GEO) application. A summary of the design principles employed is presented along with a discussion of the recommendations for component pore sizes and pore size distributions, as well as suggested materials of construction. These will be made based on our experience in these areas to show how these design principles have been translated into operating hardware.
Thaller, L. H.↗
Design principles for nickel-hydrogen cells and batteries
Nickel-hydrogen cells and, more recently, bipolar batteries have been built by a variety of organizations. The design principles that have been used by the technology group at the NASA Lewis Research Center draw upon their extensive background in separator technology, alkaline fuel cell technology, and several alkaline cell technology areas. These design principles have been incorporated into both the more contemporary individual pressure vessel (IPV) designs that were pioneered by other groups, as well as the more recent bipolar battery designs using active cooling that are being developed at NASA Lewis Research Center and under contract. These principles are rather straightforward applications of capillary force formalisms, coupled with the slowly developing data base resulting from careful post test analyses. The objective of this overall effort is directed towards the low-earth-orbit (LEO) application where the cycle life requirements are much more severe than the geosynchronous-orbit (GEO) application. A summary of the design principles employed is presented along with a discussion of the recommendations for component pore sizes and pore size distributions, as well as suggested materials of construction. These will be made based on our experience in these areas to show how these design principles have been translated into operating hardware.
Thaller, L. H.↗
Design principles and physical properties of two-dimensional heterostructured borides
Principles of design to create dynamically stable transition metal-, lanthanide-, and actinide-based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thick heterostructures. Similar or dissimilar layered borides can be stacked on top of each other in a layer-by-layer fashion creating compounds that can be fundamentally different from the individual layers, opening a rich playground to explore novel physical properties and new materials. Functionalities such as multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon branches are studied. The combination of appealing electronic properties and physical realization makes of predicted layered borides promising materials to integrate a new generation of two-dimensional materials.
2-dimensional systems↗
Applying design principles to fusion reactor configurations for propulsion in space
We applied three design principles (DPs) to adapt and optimize three candidate-terrestrial-fusion-reactor configurations for propulsion in space. The three design principles are: (1) provide maximum direct access to space for waste radiation, (2) operate components as passive radiators to minimize cooling-system mass, and (3) optimize the plasma fuel, fuel mix, and temperature for best specific Jet power. The three candidate-terrestrial-fusion-reactor configurations are: (1) the thermal-barrier-tandem-mirror (TBTM), (2) field-reversed-mirror (FRM), and (3) levitated-dipole-field (LDF). The resulting three candidate-space-fusion-propulsion systems have their initial-mass-to-LEO minimized and their specific jet power and reusability maximized. We performed a preliminary rating of these configurations and concluded that the leading engineering-design solution to space fusion propulsion is a modified TBTM that we call the Mirror Fusion Propulsion System.
Carpenter, Scott A.↗
Design principles for intrinsically circular polymers with tunable properties
This perspective discusses a set of design principles for next-generation kinetically trapped, intrinsically circular polymers (iCPs) that are inherently, selectively, and expediently depolymerizable to their monomer state once their kinetic barriers of deconstruction are overcome, thereby enabling not only the ideal shortest chemical circularity but also tunable performance properties. After describing four elements of the design principles - thermodynamics and kinetics, strategies to overcome trade-offs and unify conflicting properties, predictive modeling, and supply-chain life-cycle assessment and techno-economic analysis, which are illustrated with state-of-the-art examples - it concludes with presenting key challenges and opportunities for sustainable development of iCPs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Design principles of a rotating medium speed mechanism
Design principles of a medium speed mechanism (MSM) are presented, including discussion on the relative merits of beryllium and aluminium as structural materials. Rotating at a speed of 60 rpm, the application envisaged for the MSM was as a despin bearing for the despun platform or despun antenna of a spin stabilized satellite. The MSM was built and tested to qualification level and is currently undergoing real time life testing.
Hostenkamp, R. G.↗
Design principles for nickel hydrogen cells and batteries
Nickel hydrogen cells, and more recently, bipolar batteries have been built by a variety of organizations. The design principles that have been used by the technology group at the Lewis Research Center draw upon their extensive background in separator technology, alkaline fuel cell technology, and several alkaline cell technology areas. These design principles have been incorporated into both the more contemporary individual pressure vessel (IPV) designs that were pioneered by other groups, as well as the more recent bipolar battery designs using active cooling that are being developed at LeRC and their contractors. These principles are rather straightforward applications of capillary force formalisms, coupled with the slowly developing data base resulting from careful post test analyses. The objective of this overall effort is directed towards the low Earth orbit (LEO) application where the cycle life requirements are much more severe than the geosynchronous orbit (GEO) application. Nickel hydrogen cells have already been successfully flown in an increasing number of GEO missions.
Thaller, L. H.↗
Applying design principles to fusion reactor configurations for propulsion in space
The application of fusion power to space propulsion requires rethinking the engineering-design solution to controlled-fusion energy. Whereas the unit cost of electricity (COE) drives the engineering-design solution for utility-based fusion reactor configurations; initial mass to low earth orbit (IMLEO), specific jet power (kW(thrust)/kg(engine)), and reusability drive the engineering-design solution for successful application of fusion power to space propulsion. We applied three design principles (DP's) to adapt and optimize three candidate-terrestrial-fusion-reactor configurations for propulsion in space. The three design principles are: provide maximum direct access to space for waste radiation, operate components as passive radiators to minimize cooling-system mass, and optimize the plasma fuel, fuel mix, and temperature for best specific jet power. The three candidate terrestrial fusion reactor configurations are: the thermal barrier tandem mirror (TBTM), field reversed mirror (FRM), and levitated dipole field (LDF). The resulting three candidate space fusion propulsion systems have their IMLEO minimized and their specific jet power and reusability maximized. We performed a preliminary rating of these configurations and concluded that the leading engineering-design solution to space fusion propulsion is a modified TBTM that we call the Mirror Fusion Propulsion System (MFPS).
Carpenter, Scott A.↗
Design principles for an interactive program derivation system
The main design principles of an interactive program transformation system called FOCUS are outlined. Its important characteristics are its human-oriented deduction techniques based replacement, emphasis on small search spaces, and the use of a tree structure to organize program derivations. The tree structure presents to the user a static picture of the derivation process and promotes flexibility in the development of derivations. The system keeps track of dependencies between different parts of derivations, and records the derivation activity for later use in automatic replay.
Reddy, Uday S.↗
The PDS4 Information Model Design Principles - How Well Did They Work?
The Planetary Data System (PDS) recently released Version 1.5 of the PDS4 Information Model, the primary component of the PDS4 Information Architecture. The Information Model is now stable and is in use by three active missions and several missions in various phases of development. The Information Model drives the PDS4 Information System using a multi-level governance structure that provides for common, discipline, and mission level management of the system’s information standards. For the development of the PDS4 Information Model several design principles were adopted. This paper will describe each design principle and then explain how well they worked, problems encountered during development and their solutions, and how well the results meet the requirements of the multi-discipline planetary science community.
Martin, Michael↗