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N-doped carbon/FeCoCu catalysts exhibit excellent ORR performance, demonstrating outstanding rechargeability in Zn–air batteries. DFT calculations reveal enhanced conductivity and a favorable surface electronic structure for oxygen reactions.
Qualitative and quantitative orbital properties such as bonding/antibonding character, localization, and orbital energies are critical to how chemists understand reactivity, catalysis, and excited-state behavior. Despite this, representations of orbitals in deep learning models have been very underdeveloped relative to representations of molecular geometries and Hamiltonians. Here, we apply state-of-the-art equivariant deep learning architectures to the task of assigning global labels to orbitals, namely energies characterizations, given the molecular coefficients from Hartree–Fock or density functional theory. The architecture we have developed, the Cartesian Equivariant Orbital Network (CEONET), shows how molecular orbital coefficients are readily featurized as equivariant node features common to all graph-based machine-learned potentials. We find that CEONET performs well at predicting difficult quantitative labels such as the orbital energy and orbital entropy. Furthermore, we find that the CEONET representation provides an intuitive latent space for differentiating orbital character for the qualitative assignment of e.g. bonding or antibonding character. In addition to providing a useful representation for further integrating deep learning with electronic structure theory, we expect CEONET to be useful for automatizing and interpreting the results of advanced electronic structure methods such as complete active space self-consistent field theory. In particular, the ability of CEONET to infer multireference character via the orbital entropy paves the way toward the machine-learned selection of active spaces.
This work presents algebraic closure models associated with advective transport and nonlinear reactions in a Reynolds-averaged Navier-Stokes context for a system of species subject to binary reactions and transport by advection and diffusion. Expanding upon analysis originally developed for non-reactive transport in the context of Taylor dispersion of scalars, this work extends the modified gradient diffusion model explicated by Peters [N. Peters, Turbulent Combustion, Cambridge Monographs on Mechanics (Cambridge University Press, Cambridge, 2000)] and based on work by Corrsin [S. Corrsin, The reactant concentration spectrum in turbulent mixing with a first-order reaction, J. Fluid Mech. 11, 407 (1961)] beyond single-component transport phenomena and involving nonlinear reactions. The presented model forms, from this weakly nonlinear extension of the original dispersion theory, lead to an analytic expression for the eddy diffusivity matrix that explicitly captures the influence of the reaction kinetics on the closure operators. Furthermore, we demonstrate that the derived model form directly translates between flow topologies through a priori and a posteriori testing of a binary species system subject to homogeneous isotropic turbulence. Using two- and three-dimensional direct numerical simulations involving laminar and turbulent flows, it is shown that this framework improves prediction of mean quantities compared to previous results. Lastly, the presented model form, collapses to the earlier gradient diffusion and its modified version derived by Corrsin in the limits of nonreactive species and linear reactions, respectively.
A description of the Axial Flow Turbine Research Facility (AFTRF) installed at the Turbomachinery Laboratory of the Pennsylvania State University is presented in this paper. The facility diameter is 91.66 cm (3 feet) and the hub-to-tip ratio of the blading is 0.73. The flow path consists of turbulence generating grid, 23 nozzle vane and 29 rotor blades followed by outlet guide vanes. The blading design, carried out by General Electric Company personnel, embody modern HP turbine design philosophy, loading and flow coefficient, reaction, aspect ratio, and blade turning angles; all within the current aircraft engine design turbine practice. State-of-the-art quasi-3D blade design techniques were used to design the vane and the blade shapes. The vanes and blades are heavily instrumented with fast response pressure, shear stress, and velocity probes and have provision for flow visualization and laser Doppler anemometer measurement. Furthermore, provision has been made for detailed nozzle wake, rotor wake and boundary layer surveys. A 150 channel slip ring unit is used for transmitting the rotor data to a stationary instrumentation system. All the design objectives have been met.
The cargo transfer vehicle (CTV) will be required to perform six degree of freedom (6DOF) maneuvers while carrying a wide range of payloads varying from 100,000 lbm to no payload. The current baseline design configuration for the CTV uses a forward propulsion module (FPM) mounted in front of the payload and the CTV behind the payload so that the center of gravity (CG) of the combined stack is contained between the thruster sets. This allows for efficient rotation and translations of heavy payloads in all directions; however, the FPM is a costly item, so it is desirable to find design solutions which do not require the FPM. This presentation provides an overview of the work performed in analyzing the FPM requirements for the CTV. Specifically, key issues related to thruster configuration requirements for operating the CTV without the FPM, throughout the 100,000 lbm payload to no payload range, will be highlighted. In this study, only the reaction control system (RCS) thruster configurations are considered and the orbit adjust engines are not addressed. An important output of this study is the viable alternative thruster configurations which eliminate the need for the FPM. Initial results were derived using analytical techniques and simulation analysis tools. Results from the preliminary analysis were used as inputs for our 6DOF simulation. The 6DOF simulation was used to validate our design guidelines and to verify the performance of the thruster configurations.
High-temperature, crosslinked polyimides are typically insoluble, intractible materials. Consequently, in these systems it has been difficult to follow high-temperature curing or long-term degradation reactions on a molecular level. Selective labeling of the polymers with carbon-13, coupled with solid nuclear magnetic resonance spectrometry (NMR), enables these reactions to be followed. We successfully employed this technique to provide insight into both curing and degradation reactions of PMR-15, a polymer matrix resin used extensively in aircraft engine applications.
Described herein is a catalytic reaction process including introducing one or more gas-phase reactants into a reactor comprising a microporous catalyst having a pore size less than or equal to 2 nm and adjusting the temperature and/or the pressure of the reactor such that one or more of the gas-phase reactants condense within the micropores of the catalyst thereby causing the catalytic reaction to take place in a liquid phase. Additionally, a process for engineering defects on a carboxylate-based metal organic framework (MOF) catalyst is described. The process includes providing a carboxylate-based MOF catalyst; and heating the carboxylate-based MOF catalyst in an inert gas atmosphere at temperatures between about 150° C. and about 900° C.
In low-level waste (LLW) disposal sites, interfaces between cementitious materials, used as waste forms and/or engineered barriers, and the surrounding soil or backfill material are often encountered. Reactions across these interfaces may lead to chemical and structural alteration of the cementitious and backfill materials that may ultimately affect long-term performance. For example, the ingress of carbon dioxide from soil gas into a waste tank concrete shell at the Hanford Site or Savannah River Site (SRS) or a low-level waste disposal vault at SRS leads to carbonation of cement hydration products (e.g. portlandite, calcium-silicate hydrate or C-S-H, and ettringite). The result of carbonation is a decrease in pH in the cement paste portion of the tank wall or vault concrete structure that could ultimately lead to de-passivation of the embedded structural steel and, eventually, to cracking. Cracking can lead to increased ingress of water into the structure, corresponding increased release of constituents of concern, and to subsequent increased transport of these constituents to the surrounding environment. The mobility of trace constituents (e.g., radionuclides of concern) in waste forms may increase in response to changes in pH, pore structure, and mineralogical gradients. Depletion of portlandite results in subsequent decalcification of C-S-H that leads to changes in the cement strength and may lead to structural failure. At the boundary between waste forms and concrete vaults, the migration of sulfate ions from the salt waste form (e.g., the saltstone waste form used for LLW disposal at the Savannah River Site in Saltstone Disposal Units, or SDUs) into the barrier or vault concrete has been predicted to result in expansive mineral phase formation (or 'sulfate attack'). Expansive mineral formation could result in cracking and potential loss of structural integrity in the vault concrete. In the performance assessment (PA) for the SRS SDUs, prediction of both the carbonation and sulfate attack fronts are critical to assessing the long-term performance of these LLW disposal vaults. A general purpose geochemical reactive transport model has been developed in LeachXS/ORCHESTRA to evaluate typical interfaces for LLW disposal environments, including SDUs at SRS. The model may be used to predict the long-term performance of interfaces between cementitious materials and saltstone or backfill materials with respect to primary phases by considering mass transport, cement chemistry, geochemical speciation, and multi-ionic diffusion over interfaces between different materials. The present study compares the performance and interactions between vault concrete and saltstone waste form for a representative SDU scenario. The materials were characterized using pH-dependence leaching test (EPA 1313) and semi-dynamic transport tests (EPA 1315) with test results used to parameterize the interface model. The development of a credible inter model provides an important basis for supporting future PAs where carbonation and sulfate attack are important aging and degradation mechanisms. (authors)
NASA is exploring the development of a 180-passenger subsonic single engine aft turbine aircraft, The aft turbine provides electric power in a hybrid design to wing mounted electric engines, creating a highly efficient, high-bypass-ratio fan equivalent. The SUbsonic Single Aft eNgine (SUSAN) aircraft is being developed as a sustainable subsonic regional aircraft that seeks to reduce emission levels by 50% in the next few decades. Pilot-in-the-loop studies were conducted at the NASA Langley Research Center in Hampton, Virginia, to explore the flight deck design for the hybrid electric aircraft. Following modern trends in commercial aircraft flight decks with full time augmented controls and a quiet and dark philosophy, single throttle and simplified engine displays were developed for the SUSAN aircraft. The aircraft includes a single aft mounted turbine engine and 16 wing mounted electric fans. The final design was developed from feedback received during an earlier pilot-in-the-loop study where one, two, and three throttles were tested in standard airline operations, including various failures of the turbine and electric engines. Current flight deck designs normally provide control inceptors for each propulsion engine and an engine display for all primary aircraft engine parameters. With full time augmentation expected, a single throttle control with autothrottle always engaged, even during failures, is desired. Augmentation of flight controls using distributed thrust also requires full time control of the electric engines using automation. Additionally, electric engine thrust is augmented during climb based on battery state of charge. Thrust augmentation changes faster than human reaction time and therefore requires full-time automation. A pilot-in-the-loop study was conducted at the NASA Langley Research Center in Hampton, Virginia, to test the final design of the single throttle with simplified engine displays. Fourteen airline pilots evaluated the single throttle and engine display concept. Electric engine failures included one, four symmetric, and eight non-symmetric electric engine failures. The turbine engine was evaluated for complete and partial failure during critical phases of flight to include takeoff as well as enroute. Unexpected go-arounds increase workload and require significant throttle manipulation. Go-arounds were included to ensure the single throttle was usable for all phases of flight. Failures during takeoff required a return to the departure field and failures enroute required a diversion except for one and four electric engine failures as these failures did not affect aircraft flyability or range. There are currently no Part 25 aircraft certified with hybrid systems or electric engines with batteries as emergency propulsion. For turbine engine failures in the SUSAN aircraft design, range is limited to 30 minutes at full power. Battery state of charge and battery health displays were developed and tested for usability and to determine how well they supported pilot decisions for alternate airports during emergency diversions. Novel displays using shape and color were developed to provide immediate feedback when state of charge became critical. This paper details the pilot study including pilot feedback supporting the potential for increased automation and a single throttle control. Detailed recommendations are provided for a novel single throttle control and additional pilot controls to support selection of engines during start, shutdown, and engine troubleshooting procedures. This design deviates significantly from current practice of providing throttles for each propulsion engine. Engine display recommendations are provided based on pilot feedback during a guided post-evaluation interview. Battery state of charge and battery health display recommendations were collected from all airline crews. The simplified engine displays design was rated excellent as measured with a usability scale. Quantitative metrics include airspeed tracking, time to complete checklists, time to make diversion decisions and the quality of the diversion decision. Recommendations for future studies are documented with supporting research and current observations about upcoming flight deck certifications.
NASA is exploring the development of a 180-passenger subsonic single engine aft turbine aircraft, The aft turbine provides electric power in a hybrid design to wing mounted electric engines, creating a highly efficient, high-bypass-ratio fan equivalent. The SUbsonic Single Aft eNgine (SUSAN) aircraft is being developed as a sustainable subsonic regional aircraft that seeks to reduce emission levels by 50% in the next few decades. Pilot-in-the-loop studies were conducted at the NASA Langley Research Center in Hampton, Virginia, to explore the flight deck design for the hybrid electric aircraft. Following modern trends in commercial aircraft flight decks with full time augmented controls and a quiet and dark philosophy, single throttle and simplified engine displays were developed for the SUSAN aircraft. The aircraft includes a single aft mounted turbine engine and 16 wing mounted electric fans. The final design was developed from feedback received during an earlier pilot-in-the-loop study where one, two, and three throttles were tested in standard airline operations, including various failures of the turbine and electric engines. Current flight deck designs normally provide control inceptors for each propulsion engine and an engine display for all primary aircraft engine parameters. With full time augmentation expected, a single throttle control with autothrottle always engaged, even during failures, is desired. Augmentation of flight controls using distributed thrust also requires full time control of the electric engines using automation. Additionally, electric engine thrust is augmented during climb based on battery state of charge. Thrust augmentation changes faster than human reaction time and therefore requires full-time automation. A pilot-in-the-loop study was conducted at the NASA Langley Research Center in Hampton, Virginia, to test the final design of the single throttle with simplified engine displays. Fourteen airline pilots evaluated the single throttle and engine display concept. Electric engine failures included one, four symmetric, and eight non-symmetric electric engine failures. The turbine engine was evaluated for complete and partial failure during critical phases of flight to include takeoff as well as enroute. Unexpected go-arounds increase workload and require significant throttle manipulation. Go-arounds were included to ensure the single throttle was usable for all phases of flight. Failures during takeoff required a return to the departure field and failures enroute required a diversion except for one and four electric engine failures as these failures did not affect aircraft flyability or range. There are currently no Part 25 aircraft certified with hybrid systems or electric engines with batteries as emergency propulsion. For turbine engine failures in the SUSAN aircraft design, range is limited to 30 minutes at full power. Battery state of charge and battery health displays were developed and tested for usability and to determine how well they supported pilot decisions for alternate airports during emergency diversions. Novel displays using shape and color were developed to provide immediate feedback when state of charge became critical. This paper details the pilot study including pilot feedback supporting the potential for increased automation and a single throttle control. Detailed recommendations are provided for a novel single throttle control and additional pilot controls to support selection of engines during start, shutdown, and engine troubleshooting procedures. This design deviates significantly from current practice of providing throttles for each propulsion engine. Engine display recommendations are provided based on pilot feedback during a guided post-evaluation interview. Battery state of charge and battery health display recommendations were collected from all airline crews. The simplified engine displays design was rated excellent as measured with a usability scale. Quantitative metrics include airspeed tracking, time to complete checklists, time to make diversion decisions and the quality of the diversion decision. Recommendations for future studies are documented with supporting research and current observations about upcoming flight deck certifications.
Examination of the presently known historical scientific literature related to the problem of reactive flight indicates that considerable attention had already been given to the idea of reactive propulsion in the nineteenth century; about thirty designs for reaction flying vehicles were proposed during this period. However, the authors of a majority of the designs limited themselves only to a presentation of a diagram of the engine or an account of the principle of its operation, giving neither plans for its structural development nor precise calculations of the amount of energy required for accomplishing reaction flight. None of these authors considered the reaction flying vehicle as an object of variable mass, their choice of energy sources was extremely random, and the theory of the flight of reaction flying vehicles remained completely undeveloped. Early rocket designs of Nezhdanovsky, Ganswindt, Goddard, Tsiolkovsky, and others are examined and the evolution of liquid-propellant rocket engines, solid-propellant rocket engines, and jet aircraft engines is reviewed.
Internal reaction mass (IRM) wave energy converters (WEC) capture wave energy by reacting against a moving mass that is suspended within their hulls. Due to their hermetically sealed Power Take Off (PTO), compact form factor and relatively simple mooring requirements, the National Renewable Energy Laboratory has identified IRM WECs are good candidates for applications such as ocean observation. A literature review of existing IRM mechanisms lead to the classification of IRM WECs based on their principal method of energy capture and principal axes of operation. The IRM categories include sliding mass, pendular and gyroscopic devices. A narrow down study was conducted to ascertain the most promising mechanisms for further investigation; devices were evaluated based on a decision matrix of weighted criteria that included device power output, prototypability and power to mass ratio. The narrow down study identified the issue of achieving resonance with pendulum-based designs, as well as the poor response produced by reaction to long period waves. Chaotic pendula and methods to multiply agitation were identified as a means to increase power output. Alternative methods of power generation, such as triboelectric nanogenerators, were also identified as a technology that would benefit from multiplied agitation and chaotic motion. This work was funded under the U.S. Department of Energy's Water Power Technologies Office's Powering the Blue Economy portfolio.
Seeking a breakthrough in the development of efficient nitrogen fixation catalysts has become the frontier of energy and chemical conversion schemes. In this work, we report that the MXene Ti 3 C 2 can serve as a promising catalyst for the electrochemical N 2 reduction reaction (NRR) under ambient conditions. The electrocatalytic performance of Ti 3 C 2 can be further optimized through surface engineering. Specifically, Ti 3 C 2 with the increased surface hydroxyl moieties demonstrates enhanced production of NH 3 with a yield rate of 1.71 μg h -1 cm -2 , a Faradaic efficiency of 7.01% at -0.2 V vs. RHE at 20 °C and an even higher yield rate of 12.46 μg h -1 cm -2 together with a Faradaic efficiency of 9.03% at -0.2 V vs. RHE at 60 °C. The detailed electrochemical analysis suggests that the surface hydroxyl modification can effectively facilitate the electron transfer, surface adsorption and activation of dinitrogen. Our work sheds light on the development of efficient NRR catalysts based on earth-abundant elements.
One of the major problems preventing the operation of advanced gas turbine engines at higher temperatures is the inability of currently used liquid lubricants to survive at these higher temperatures under friction and wear conditions. Current state-of-the-art organic liquid lubricants rapidly degrade at temperatures above 300 C; hence some other form of lubrication is necessary. Vapor-phase lubrication is a promising new technology for high-temperature lubrication. This lubrication method employs a liquid phosphate ester that is vaporized and delivered to bearings or gears; the vapor reacts with the metal surfaces, generating a solid lubricious film that has proven very stable at high temperatures. In this study, solid lubricious films were grown on cast-iron foils in order to obtain reaction and diffusion rate data to help characterize the growth mechanism. A phenomenological mathematical model of the film deposition process was derived incorporating transport and kinetic parameters that were coupled to the experimental data. This phenomenological model can now be reliably used as a predictive and scale-up tool for future vapor-phase lubrication studies.
Despite over a decade of research on metal halide perovskites (MHPs) in the context of photovoltaic applications, understanding the nature of electronic and ionic processes associated with current-voltage (I-V) hysteretic behavior has been limited. Here, we explore the hysteretic behavior in (FAPbI 3 ) 0.85 (MAPbBr 3 ) 0.15 perovskite devices with lateral Cr electrodes by applying first order reversal curve (FORC) bias waveform in I-V, Kelvin probe force microscopy (KPFM) measurements, and in-situ chemical imaging by time-resolved time-of-flight secondary ion mass spectrometry (tr-ToF-SIMS). In dark, we reveal pronounced hysteretic behaviors of charge dynamics in the off-field by probing time-dependent current and contact potential difference (CPD). Under illumination, transient and hysteretic behaviors are significantly reduced. The tr-ToF-SIMS results reveal that the hysteretic behaviors are strongly associated with accumulation of Br- ions at the interfaces. In addition, the low mobility MA + ions result in transient behavior and contribute to the hysteretic phenomena. It was shown that Pb 2+ ions can be reduced at the interfaces due to electrochemical reactions with the electrode in the presence of charge injection and photogenerated charges. Furthermore, these hysteretic behaviors associated with charge dynamics, ion migration, and interfacial electrochemical reaction are critical to further improve the performance and stability of MHPs photovoltaics and optoelectronics.
Background: Clostridium thermocellum is a promising candidate for production of cellulosic biofuels, however, its final product titer is too low for commercial application, and this may be due to thermodynamic limitations in glycolysis. Previous studies in this organism have revealed a metabolic bottleneck at the phosphofructokinase (PFK) reaction in glycolysis. In the wild-type organism, this reaction uses pyrophosphate (PP i ) as an energy cofactor, which is thermodynamically less favorable compared to reactions that use ATP as a cofactor. Previously we showed that replacing the PP i -linked PFK reaction with an ATP-linked reaction increased the thermodynamic driving force of glycolysis, but only had a local effect on intracellular metabolite concentrations, and did not affect final ethanol titer. Results: In this study, we substituted PP i -pfk with ATP-pfk, deleted the other PPi-requiring glycolytic gene pyruvate:phosphate dikinase (ppdk), and expressed a soluble pyrophosphatase (PPase) and pyruvate kinase (pyk) genes to engineer PP i -free glycolysis in C. thermocellum. We demonstrated a decrease in the reversibility of the PFK reaction, higher levels of lower glycolysis metabolites, and an increase in ethanol titer by an average of 38% (from 15.1 to 21.0 g/L) by using PP i -free glycolysis. Conclusions: By engineering PP i -free glycolysis in C. thermocellum, we achieved an increase in ethanol production. These results demonstrate that optimizing the thermodynamic landscape through metabolic engineering can enhance product titers. While further increases in ethanol titers are necessary for commercial application, this work represents a significant step toward engineering glycolysis in C. thermocellum to increase ethanol titers.
Converting high-performing powder catalysts from the laboratory reactor scale into effective extruded catalysts at the industrial scale remains a hurdle for advancing sustainable catalytic processes, such as the conversion of biogenic syngas into high octane gasoline. Recently, a process-intensified syngas-to-hydrocarbons (STH) reaction in a single reactor under relatively mild conditions (220–250 ºC, 0.75–2.0 MPa) was reported, enabled by the development of a dimethyl ether (DME) homologation catalyst, Cu-modified H-BEA (Cu/BEA) zeolite. In this study, we explore approaches for synthesizing engineered Cu/BEA catalysts for use in the STH reaction to retain the high performance observed with the powder catalyst. We demonstrate that changes to the order of manufacturing steps (i.e., Cu deposition, alumina binder addition, and extrusion) result in observable changes to key active sites (Brønsted acid sites and zeolitic Cu + species), and ultimately, catalyst performance. When the Cu precursor was added directly to BEA before extrusion, both types of active sites were stabilized, preserving the activity of the powder catalyst. However, when the Cu precursor was added after extrusion, the resulting Cu species were mobile, destabilizing Brønsted acid sites and leading to near-zero activity.
Azides and hydrazoic acid formation as intermediates involved with pressure spiking when restarting nitrogen tetroxide-hydrazine engines in vacuum