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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14

Solar water splitting Pt-nanoparticle photosystem I thylakoid systems: Catalyst identification, location and oligomeric structure

In this study, photosynthetic conversion of light energy into chemical energy occurs in sheet-like membrane-bound compartments called thylakoids and is mediated by large integral membrane protein-pigment complexes called reaction centers (RCs). Oxygenic photosynthesis of higher plants, cyanobacteria and algae requires the symbiotic linking of two RCs, photosystem II (PSII) and photosystem I (PSI), to split water and assimilate carbon dioxide. Worldwide there is a large research investment in developing RC-based hybrids that utilize the highly evolved solar energy conversion capabilities of RCs to power catalytic reactions for solar fuel generation. Of particular interest is the solar-powered production of H 2 , a clean and renewable energy source that can replace carbonbased fossil fuels and help provide for ever-increasing global energy demands. Recently, we developed thylakoid membrane hybrids with abiotic catalysts and demonstrated that photosynthetic Z-scheme electron flow from the light-driven water oxidation at PSII can drive H 2 production from PSI. One of these hybrid systems was created by self-assembling Pt-nanoparticles (PtNPs) with the stromal subunits of PSI that extend beyond the membrane plane in both spinach and cyanobacterial thylakoids. Using PtNPs as site-specific probe molecules, we report the electron microscopic (EM) imaging of oligomeric structure, location and organization of PSI in thylakoid membranes and provide the first direct visualization of photosynthetic Z-scheme solar water-splitting biohybrids for clean H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancing perovskite electrocatalysis through synergistic functionalization of B-site cation for efficient water splitting

The family of perovskite oxides is a promising class of catalysts for diverse energy conversion processes including water splitting. In this work, a facile two-step manipulation (in-situ exsolution and post-sulfurization) strategy was proposed and applied to LaCo 0.2 Fe 0.8 O 3 (LCF) perovskite parent, through which, the electronic state, spatial immersion and intrinsic activity of B-site cobalt (Co) were stepwise tuned at nanoscale proximity accordingly (i.e., lattice Co ions segregated Co 0 → embedded CoS 2 ). Impressively, the as-prepared catalyst (S-LCF) obtains an emergent oxygen deficient microstructure seamlessly pinned with uniformly distributed CoS 2 nanoparticles (NPs), which demonstrates enhanced performance toward both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), and shows good stability in overall water splitting. The density functional theory (DFT) calculations illustrate the optimized metal-oxygen covalency and hydrogen adsorption Gibbs free energy (Δ G H *) on S-LCF, which further buttresses the prominence of our B-site cation engineering tactics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-driven selection of stiff chemistry ODE solver in operator-splitting schemes

Most computational fluid dynamics simulations of practical combustion applications employ operator-splitting schemes, where chemistry and transport are separated and integrated with distinct numerical methods. The changes in composition due to chemistry are evaluated by solving ordinary differential equations (ODE) in each cell of the computational domain, which typically dominates the computational cost when detailed chemistry is considered. In this work, a data-driven approach for the selection of chemistry ODE solvers in operator-splitting schemes is presented. Neural networks are used to predict the ODE solvers CPU times and errors for a given thermochemical state. This allows the selection of an optimal ODE solver on a cell-by-cell, timestep-by-timestep basis. The models are trained using a wide set of thermochemical states generated through partially-stirred reactors and flames simulations. The methodology is validated by quantifying the prediction errors, the classification accuracy, and the computational speedup. The model predicts the optimal ODE solver for 70 to 95% of the validation cases and decreases the computional cost by a factor of 3 or more. The generalizability of the methodology to different chemical mechanisms and different fuels is assessed and it is shown that the model’s performance is only slightly degraded and its applicability is significantly enhanced if the inputs to the neural networks are restricted to a small set of thermochemical state variables present in most chemical mechanisms. In conclusion, the models are used in an homogeneous reactor case and a multi-dimensional CFD simulation of a diesel spray at high pressure where a speedup of more than 3 is achieved.

42 ENGINEERING↗

W-induced morphological modification of NiFe layered double hydroxides as efficient electrocatalysts for overall water splitting

Layered double hydroxides (LDHs) are one of the most efficient electrocatalysts for water splitting due to their nanosheet features and compositional flexibilities. This work explored the impact of W precursor concentration (0 ~ 10 mM) on LDH morphologies and performance in hydrogen production. Using an electrodeposition W-doping process, W-induced NiFe LDHs (NiFeW-LDHs) were in-situ grown on carbon fiber papers for water splitting. A performance peak was found at a W doping of 5 mM with well-aligned nanosheets, which not only boosted the charge transfer ability and gas evolution but also offered more than a four-fold electrochemical surface area increase compared to film-like NiFe hydroxides. The NiFeW-LDHs exhibited remarkable performance compared to NiFe hydroxides, showing decreased overpotentials of 31 mV and 114 mV for the oxygen evolution reactions (OERs) and hydrogen evolution reactions (HERs) at 10 mA/cm 2 and -10 mA/cm 2 , respectively, in alkaline media. The performance enhancement at 5 mM W-doping was linked to the well-aligned NiFeW-LDH nanosheets; smaller, less-textured nanosheets were observed with lower or higher W precursor concentrations (2.5 mM or >7.5 mM), leading to inferior OER and HER performances. Hence, an appropriate W doping is crucial to generating the morphologies that contribute to the higher performance of NiFeW-LDHs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrated simulation, machine learning, and experimental approach to characterizing fracture instability in indentation pillar-splitting of materials

Measuring fracture toughness of materials at small scales remains challenging due to limited experimental testing configurations. A recently developed indentation pillar-splitting method has shown promise of improved flexibility in fracture toughness measurements at the microscale, partly due to the occurrence of an unusual fracture instability, i.e., a transition from stable to unstable crack propagation. In spite of growing interest in this method, the underlying mechanism of this phenomenon is yet to be elucidated. Furthermore, we provide a comprehensive description of fracture instability in indentation pillar-splitting by combining in situ experiments with high-fidelity simulations based on cohesive zone and J-integral methods. In addition, a machine-learning-based solution for predicting the critical indentation load of fracture instability is established through Gaussian processes regression for broad use of this method by the community.

36 MATERIALS SCIENCE↗

Structural conserved moiety splitting of a stoichiometric matrix

Characterising biochemical reaction network structure in mathematical terms enables the inference of functional biochemical consequences from network structure with existing mathematical techniques and spurs the development of new mathematics that exploits the peculiarities of biochemical network structure. The structure of a biochemical network may be specified by reaction stoichiometry, that is, the relative quantities of each molecule produced and consumed in each reaction of the network. A biochemical network may also be specified at a higher level of resolution in terms of the internal structure of each molecule and how molecular structures are transformed by each reaction in a network. The stoichiometry for a set of reactions can be compiled into a stoichiometric matrix N ϵ Z mxn where each row corresponds to a molecule and each column corresponds to a reaction. We demonstrate that a stoichiometric matrix may be split into the sum of m - rank(N) moiety transition matrices, each of which corresponds to a subnetwork accessible to a structurally identifiable conserved moiety. The existence of this moiety matrix splitting is a property that distinguishes a stoichiometric matrix from an arbitrary rectangular matrix.

59 BASIC BIOLOGICAL SCIENCES↗

Cost-efficiency enhancement of X- and Ku-band split waveguides for industrial accelerators

Compact microwave electron linear accelerators must operate at high frequencies in order to maintain tight SWaP (size, weight, and power) requirements, set by modern applications. Currently, the frequencies are practically limited to X- and Ku-bands because of the availability of MW-class magnetrons, required to achieve beam energies of several MeV, and tight fabrication tolerances. The latter is associated with micron-level accuracy and further waveguide frequency tuning process, both increasing its costs dramatically. By implying a novel split structure fabrication approach, it is possible to relax these tolerances to the values of 10–20 μm and eliminate the tuning step, greatly reducing their total costs. Finally, this paper presents the results of microwave measurements of split X- and Ku-band accelerating structures of different types and discusses the benefits of our fabrication approach.

43 PARTICLE ACCELERATORS↗

Constructing Ultrathin W-Doped NiFe Nanosheets via Facile Electrosynthesis as Bifunctional Electrocatalysts for Efficient Water Splitting

Exploring cost-effective and efficient bifunctional electrocatalysts via simple fabrication strategies is strongly desired for practical water splitting. Herein, an easy and fast one-step electrodeposition process is developed to fabricate W-doped NiFe (NiFeW)-layered double hydroxides with ultrathin nanosheet features at room temperature and ambient pressure as bifunctional catalysts for water splitting. Notably, the NiFeW nanosheets require overpotentials of only 239 and 115 mV for the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), respectively, to reach a current density of 10 mA/cm 2 in alkaline media. Their exceptional performance is further demonstrated in a full electrolyzer configuration with the NiFeW as both anode and cathode catalysts, which achieves a low cell voltage of 1.59 V at 10 mA/cm 2 , 110 mV lower than that of the commercial IrO 2 (anode) and Pt (cathode) catalysts. Moreover, the NiFeW nanosheets are superior to various recently reported bifunctional electrocatalysts. Such remarkable performances mainly ascribe to W doping, which not only effectively modulates the electrocatalyst morphology but also engineers the electronic structure of NiFe hydroxides to boost charge-transfer kinetics for both the OER and HER. Hence, the ultrathin NiFeW nanosheets with an efficient fabrication strategy are promising as bifunctional electrodes for alkaline water electrolyzers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prediction of Complex Observed Shear Wave Splitting Patterns at Ryukyu Subduction Zone Using a Strong Intra-Slab Anisotropy Model

Complex shear wave splitting (SWS) patterns in subduction zones are often interpreted geodynamically as resulting from complex mantle flow; however, this may not always be necessary. We analyzed 7,093 high-quality SWS measurements from teleseismic S waves recorded by Hi-net stations across the Ryukyu arc in Japan. Our findings show a systematic rotation of the fast S polarization from trench-parallel to trench-perpendicular depending on the earthquake backazimuth. For the same earthquake, the measured splitting patterns also vary spatially across the southwest Japan. Using full-wave seismic modeling, we showed that a dipping slab with ~30% shear anisotropy of the tilted transverse isotropy (TTI) type, with a symmetry axis perpendicular to the slab interface, can predict the observed delay times and polarization rotation. Our results highlight the importance of considering dipping anisotropic slabs in interpreting SWS at subduction zones.

58 GEOSCIENCES↗

Engineering a new tripartite split-ccGFP system from Corynactis californica for detecting protein–protein interactions

Protein-protein interactions (PPIs) are critical to a range of biological processes and, consequently, aberrant interactions are implicated in many disorders. The study of the complex networks of PPIs promises to elucidate undiscovered roles in cellular processes and the mechanisms of disease. To accomplish this, tools to effectively sense PPIs are necessary. Effective PPI sensors must rapidly detect interactions in real-time with high sensitivity without perturbing the proteins of interest (POIs) under study. Split fluorescent proteins have previously been used to successfully monitor PPIs, in part due to the small size of the tags. Here, we developed an optimized tripartite split GFP system based on Corynactis californica GFP (ccGFP) to detect PPIs in vitro. In this sensor system, ccGFP fragments ccGFP10 and ccGFP11 are tagged to two POIs. PPIs can then be detected via fluorescence by complementation to the third fragment, ccGFP1-9, which reconstitutes functional ccGFP. The optimized ccGFP system shows improved detection kinetics and pH and temperature stability compared to a previous system. We then validated the sensor by monitoring PPIs in two model systems: attractive/repulsive coiled-coils and rapamycin-inducible FRB/FKBP heterodimerization. Finally, we developed an anti-tripartite ccGFP single-chain variable fragment (scFv), which could enable versatile detection of identified protein-protein complexes.

59 BASIC BIOLOGICAL SCIENCES↗

Surface photovoltage spectroscopy observes junctions and carrier separation in gallium nitride nanowire arrays for overall water-splitting

Gallium nitride (GaN) nanowire arrays on silicon are able to drive the overall water-splitting reaction with up to 3.3% solar-to-hydrogen efficiency. Photochemical charge separation is key to the operation of these devices, but details are difficult to observe experimentally because of the number of components and interfaces. Here, we use surface photovoltage spectroscopy to study charge transfer in i-, n-, and p-GaN nanowire arrays on n+ -Si wafers in the presence and absence of Rh/Cr 2 O 3 co-catalysts. The effect of the space charge layer and sub-bandgap defects on majority and minority carrier transport can be clearly observed, and estimates of the built-in potential of the junctions can be made. Transient illumination of the p-GaN/n + -Si junction generates up to -1.4 V surface photovoltage by carrier separation along the GaN nanowire axis. This process is central to the overall water-splitting function of the n + -Si/p-GaN/Rh/Cr 2 O 3 nanowire array. Overall, these results improve our understanding of photochemical charge transfer and separation in group III–V semiconductor nanostructures for the conversion of solar energy into fuels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A perspective on ordered vacancy compound and parent chalcopyrite thin film absorbers for photoelectrochemical water splitting

Chalcopyrites could fill the gap between the low-cost, poor-efficiency single junction metal oxide photoelectrochemical (PEC) water splitting cells and the high efficiency, yet costly III–V tandems. In this Perspective, we first review the key barriers that must be addressed by the community to enable economical chalcopyrite-based PEC water splitting. Then, we highlight how theoretical modeling can be used to identify promising ordered vacancy compound absorbers with improved energetics compared to their chalcopyrite parents. Finally, we describe how advanced spectroscopic analysis performed on chalcopyrite photocathodes after PEC testing uncovered a new passivation layer candidate for prolonged durability.

08 HYDROGEN↗

Experimental studies of a high-gradient X-band welded hard-copper split accelerating structure

We report on recent research on high-gradient radio frequency (RF) accelerating structures indicates that the use of hard copper alloys provides improvement in high gradient performance over annealed copper. Such structures are made by bonding individually manufactured parts. However, there are no well-established bonding techniques that preserve the hardness, surface finish and cleanliness required for high gradient operation. To preserve the copper hardness, RadiaBeam has developed a novel high-gradient split accelerating structure, based on electron beam welding joining technique. This technique provides efficient bonding with strong, clean welds and minimal thermal loading, while maintaining a clean inner RF environment. Our RF design and fabrication methodology limits the small heat affected zone to the outer cavity envelop, with virtually no distortions or thermal loading of critical RF surfaces. It also incorporates provisions to precisely control the gap despite conventional issues with weld joint shrinkage. To date we have manufactured and validated an RF accelerating structure joined by electron-beam welding that incorporates a novel open split design to significantly reduce the assembly complexity and cost. In this paper, we will present the electromagnetic design of this structure, discuss bonding, and present the results of high-power tests, where the accelerating gradients of 140 MV m -1 with surface peak fields of 400 MV m -1 were achieved for flat-top pulse length of 600 ns with an RF breakdown rate of 10 -4 1/(pulsecm).

43 PARTICLE ACCELERATORS↗

Solar Thermochemical Carbon Dioxide Splitting Using Ceria and Iron Aluminate Foam Devices and Simulation of a Plant System for Demonstration

An international research project has been undertaken to integrate a unique solar thermal processing reactor system with ceria and iron aluminate as active redox materials for CO2 splitting. Experimental investigations for CO2 splitting were conducted using a solar simulator and tube furnace at Niigata University, followed by demonstrations using a high-flux solar furnace (HFSF) at the National Renewable Energy Laboratory (NREL) in Golden, CO. Each experimental setup consisted of foam devices composed of reticulated porous ceramic (RPC). The RPC has a full ceria or iron aluminate body. It fabricated using the replica method and subjected to a two-step redox reaction, which iteratively separated a stream of CO2 into O2 and CO. Reactivity was evaluated using CO production per mass of the reactive material. The tubular furnace yielded a CO production of 6.41 mL/g at a reduction temperature of 1600degrees C, showcasing a higher CO production rate and total amount than those obtained from experiments conducted with solar simulators and solar furnace setups. For iron aluminate RPC, the productivity was measured as 3.57 mL/g using HFSF at a reduction temperature of 1450degrees C. These results are somewhat higher than those of the previous experiment at lower reduction temperatures of 1400degrees C-1500degrees C. Additionally, the production of CO in the case of ceria RPC was compared with the steady flow model simulation, which assumed chemical equilibrium at various levels of oxygen partial pressure during the reduction process. On the basis of these results, this study proposes a solar fuel system with an open receiver that uses a high-temperature heat transfer fluid.

carbon dioxide thermochemical splitting↗

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗

Substation-Level Grid Topology Optimization Using Bus Splitting

Operations of substation circuit breakers are important for maintenance needs and topology reconfiguration in power systems. Bus splitting is one type of topology change where the two bus bars at a substation can become electrically disconnected under certain actions of circuit breakers. Because these events involve detailed substation modeling, they are typically not considered in routine power system operation and control. In this paper, an improved substation-level topology optimization framework is developed by expanding traditional line switching decisions by breaker-level bus splitting, which can further reduce grid congestion and generation costs. A tight McCormick relaxation is proposed to reformulate the bilinear terms in the resultant optimization problem to linear inequality constraints. Thus, a tractable mixed-integer linear program reformulation is attained that allows for efficient solutions in real-time operations. Numerical studies on the IEEE 14-bus and 118-bus systems demonstrate the computational performance and economic benefits of the proposed topology optimization approach.

bus split↗

Long-Term Stability Metrics of Photoelectrochemical Water Splitting

Photoelectrochemical (PEC) water splitting, one of the most promising technologies for clean hydrogen generation, has drawn considerable attention over the past few decades. Achieving simultaneous highly efficient and stable unassisted PEC water splitting has been the “holy grail” in clean and renewable fuel generation. State-of-the-art photoelectrodes have shown relatively high efficiencies (∼10–20%). Still, their stability is limited due to photoelectrode chemical instability, electrolyte resistance, mass transfer issues, and an often unoptimized experimental setup. In this work, we present a framework and a set of protocols for conducting long-term stability experiments and further provide details on several critical factors such as light source calibration, choosing the right counter electrode, the configuration of the PEC cell, and photoelectrode sample preparation.

08 HYDROGEN↗

The Splitting of the Nucleus of Comet Shoemaker-Levy 9

The breakup of comet Shoemaker-Levy 9 is discussed both in the context of splitting as a cometary phenomenon, comparing this object with other split comets, and as an event with its own idiosyncrasies. The physical appearance of the comet is described, features diagnostic of the nature of the tidal disruption are identified, and the implications for modelling the event are spelled out.

comet Shoemaker-Levy 9 comet nucleus comet splitti↗