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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
ReGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ga atoms to form distorted ReGa6Re6 cuboctahedra that share corners with eighteen equivalent ReGa6Re6 cuboctahedra, edges with six equivalent ReGa6Re6 cuboctahedra, edges with twelve equivalent GaGa6Re6 cuboctahedra, faces with eight equivalent ReGa6Re6 cuboctahedra, and faces with twelve equivalent GaGa6Re6 cuboctahedra. All Re–Re bond lengths are 2.89 Å. All Re–Ga bond lengths are 2.65 Å. Ga is bonded to six equivalent Re and six equivalent Ga atoms to form distorted GaGa6Re6 cuboctahedra that share corners with eighteen equivalent GaGa6Re6 cuboctahedra, edges with six equivalent GaGa6Re6 cuboctahedra, edges with twelve equivalent ReGa6Re6 cuboctahedra, faces with eight equivalent GaGa6Re6 cuboctahedra, and faces with twelve equivalent ReGa6Re6 cuboctahedra. All Ga–Ga bond lengths are 2.89 Å.
Dense, granular flows were examined to effectively capture and model bulk viscous properties in thin packed beds. A modified Couette cell with particle image velocimetry was used to experimentally determine pseudo-viscosity properties of four particulate media with varying morphologies: (1) iron oxide-coated SiO 2 particles, (2) CARBOBEAD CP30-60 particles, (3) CARBOBEAD CP40-100 particles, and (4) Al 2 O 3 beads. The pseudo-viscosity functions were fitted using a power law to correlate the measured shear stress as a function of measured shear rate. The pseudo-viscous functions were used as inputs to computation fluid dynamics models for a single-phase viscous fluid to predict granular flow profiles. Steady-state free surface velocity profiles at angular velocities <7 rad/s predicted by the model were in good agreement with the experimental particle image velocimetry measurements, resulting in Pearson correlation coefficients of 0.97 for iron-oxide coated SiO 2 particles and 0.95 for CP30-60 particles. As a result, this alternative approach to measuring pseudo-viscous properties under shearing and modeling bulk transport behavior of granular flow using computation fluid dynamics model offered significant reduction in computational load compared to discrete element methods.
Efficient thermal energy storage is pivotal to lowering the levelized cost of electricity (LCOE) for Concentrating Solar Power (CSP) plants. In solid-particle systems, however, prolonged high-temperature service degrades particle solar absorptivity, eroding overall efficiency. This project demonstrates a hydrogen-assisted recovery process that reliably restores absorptivity to >90 %, offering a practical route to sustain long-term CSP performance. Bench-scale investigations mapped the reduction kinetics of optically faded particles across hydrogen concentrations, temperatures, and residence times. Coupling mass-spectrometric monitoring with machine-learning optimization minimized energy demand while maximizing absorptivity gain. The resulting process window—moderate hydrogen partial pressures, 15–30 min dwell times, and temperatures well below initial calcination levels—cuts energy consumption well below that of incumbent re-blackening methods. A prototype recovery reactor processed multiple 2 kg batches with repeatable outcomes, confirming scalability and operational robustness. Integrated techno-economic analysis indicates material and operating cost reductions exceeding 15 % relative to conventional particle replacement or chemical re-coating, translating directly into lower LCOE for next-generation CSP facilities. By uniting fundamental reaction-kinetics insight with pragmatic engineering, this work advances the solid-particle pathway, delivering a cost-effective, field-deployable solution to one of CSP’s key durability challenges and strengthening the commercial outlook for high-temperature renewable power.
Impact of pore scale geochemical reactions on evolution of hydraulic and mechanical properties in CO2 storage systems.
Evolution of Transport and Mechanical Properties of Different Mineral Dissolution Patterns.
Coupled geochemical-geomechanical processes in CO2 sequestration reservoirs in Southeast, US
Coupled geochemical-geomechanical alteration of sandstone in CO2 sequestration reservoirs.
Geomechanical response of CO2 sequestration reservoirs due to different carbonate dissolution patterns
Coupled geochemical-geomechanical processes in CO2 sequestration reservoirs in Southeast, US
"Gate Turnaround" plays a key role in the National Air Space (NAS) gate-to-gate performance by receiving aircraft when they reach their destination airport, and delivering aircraft into the NAS upon departing from the gate and subsequent takeoff. The time spent at the gate in meeting the planned departure time is influenced by many factors and often with considerable uncertainties. Uncertainties such as weather, early or late arrivals, disembarking and boarding passengers, unloading/reloading cargo, aircraft logistics/maintenance services and ground handling, traffic in ramp and movement areas for taxi-in and taxi-out, and departure queue management for takeoff are likely encountered on the daily basis. The Integrated Gate Turnaround Management (IGTM) concept is leveraging relevant historical data to support optimization of the gate operations, which include arrival, at the gate, departure based on constraints (e.g., available gates at the arrival, ground crew and equipment for the gate turnaround, and over capacity demand upon departure), and collaborative decision-making. The IGTM concept provides effective information services and decision tools to the stakeholders, such as airline dispatchers, gate agents, airport operators, ramp controllers, and air traffic control (ATC) traffic managers and ground controllers to mitigate uncertainties arising from both nominal and off-nominal airport gate operations. IGTM will provide NAS stakeholders customized decision making tools through a User Interface (UI) by leveraging historical data (Big Data), net-enabled Air Traffic Management (ATM) live data, and analytics according to dependencies among NAS parameters for the stakeholders to manage and optimize the NAS performance in the gate turnaround domain. The application will give stakeholders predictable results based on the past and current NAS performance according to selected decision trees through the UI. The predictable results are generated based on analysis of the unique airport attributes (e.g., runway, taxiway, terminal, and gate configurations and tenants), and combined statistics from past data and live data based on a specific set of ATM concept-of-operations (ConOps) and operational parameters via systems analysis using an analytic network learning model. The IGTM tool will then bound the uncertainties that arise from nominal and off-nominal operational conditions with direct assessment of the gate turnaround status and the impact of a certain operational decision on the NAS performance, and provide a set of recommended actions to optimize the NAS performance by allowing stakeholders to take mitigation actions to reduce uncertainty and time deviation of planned operational events. An IGTM prototype was developed at NASA Ames Simulation Laboratories (SimLabs) to demonstrate the benefits and applicability of the concept. A data network, using the System Wide Information Management (SWIM)-like messaging application using the ActiveMQ message service, was connected to the simulated data warehouse, scheduled flight plans, a fast-time airport simulator, and a graphic UI. A fast-time simulation was integrated with the data warehouse or Big Data/Analytics (BAI), scheduled flight plans from Aeronautical Operational Control AOC, IGTM Controller, and a UI via a SWIM-like data messaging network using the ActiveMQ message service, illustrated in Figure 1, to demonstrate selected use-cases showing the benefits of the IGTM concept on the NAS performance.
The Integrated Gate Turnaround Management (IGTM) concept was developed to improve the gate turnaround performance at the airport by leveraging relevant historical data to support optimization of airport gate operations, which include: taxi to the gate, gate services, push back, taxi to the runway, and takeoff, based on available resources, constraints, and uncertainties. By analyzing events of gate operations, primary performance dependent attributes of these events were identified for the historical data analysis such that performance models can be developed based on uncertainties to support descriptive, predictive, and prescriptive functions. A system architecture was developed to examine system requirements in support of such a concept. An IGTM prototype was developed to demonstrate the concept using a distributed network and collaborative decision tools for stakeholders to meet on time pushback performance under uncertainties.