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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multiphase Modeling in a Parallel Plate Fluidized Bed Receiver for Concentrating Solar Power

A novel high temperature particle solar receiver is developed by using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a packed bed at the lower end, leaving the system from the bottom at a constant flow rate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built and a near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2K.

CSP↗
NASA NTRS1999

Rocket-in-a-Duct Performance Analysis

An axisymmetric, 110 N class, rocket configured with a free expansion between the rocket nozzle and a surrounding duct was tested in an altitude simulation facility. The propellants were gaseous hydrogen and gaseous oxygen and the hardware consisted of a heat sink type copper rocket firing through copper ducts of various diameters and lengths. A secondary flow of nitrogen was introduced at the blind end of the duct to mix with the primary rocket mass flow in the duct. This flow was in the range of 0 to 10% of the primary massflow and its effect on nozzle performance was measured. The random measurement errors on thrust and massflow were within +/-1%. One dimensional equilibrium calculations were used to establish the possible theoretical performance of these rocket-in-a-duct nozzles. Although the scale of these tests was small, they simulated the relevant flow expansion physics at a modest experimental cost. Test results indicated that lower performance was obtained at higher free expansion area ratios and longer ducts, while, higher performance was obtained with the addition of secondary flow. There was a discernable peak in specific impulse efficiency at 4% secondary flow. The small scale of these tests resulted in low performance efficiencies, but prior numerical modeling of larger rocket-in-a-duct engines predicted performance that was comparable to that of optimized rocket nozzles. This remains to be proven in large-scale, rocket-in-a-duct tests.

Schneider, Steven J.↗
NASA NTRS2000

MarsLab: A HEDS Lander Concept

Recognizing that the human exploration of Mars will be a science-focused enterprise, the Human Exploration and Development of Space (HEDS) program set out three years ago to develop a mix of science and technology Lander payloads as a first step toward a human mission. With three experiments ready for flight and four more in development, the HEDS Mars program has the capability to stage missions with considerable impact. This presentation describes one such mission design by no means unique. Ambitious in scope, it encompasses elements of all seven HEDS payloads in a configuration with a uniquely HEDS character. Pragmatically, a subset of these elements could be selected for existing small Lander platforms. Bristling with scientific experiments, technology demonstrations, and outreach elements, MarsLab represents a prototype of a manned science station or scientific outpost. A cartoon overview of MarsLab defines its major elements, explained more fully in the sections that follow. The concept is endorsed by PI's of the various HEDS payloads, details of which are presented elsewhere at this workshop.

Hecht, M. H.↗
NASA NTRS1961

Effect of Ratio of Jet Area to Total Area and of Pressure Ratio on Lift Augmentation of Annular Jets in Ground Effect Under Static Conditions

The present investigation was undertaken to determine the effects of the ratio of jet area to total area and of the pressure ratio on the lift-augmentation characteristics of annular jets in ground effect. The investigation was made over an area-ratio range of 1.00 to 0.02 and a pressure-ratio range of about 1.04 to 1.95. Several configurations with center jets were tested through an angle-of-attack range to determine the pitching-moment characteristics. The tests were conducted in a static test room with the use of the compressed-air facilities. The results show that lift augmentation increases somewhat as the area ratio is reduced to about 0.10, below which it deteriorates due to thin jet mixing. The effect of pressure ratio on lift was negligible for the area-ratio range investigated. Calculations of the lift per air horsepower for a given base loading indicate that the greatest lift per air horsepower occurs at area ratios above 0.10, where the greatest lift augmentation occurs. The data show that annular-Jet vehicles are unstable at ratios of height above ground to nozzle diameter above about 0.10. The stability of the annular-jet vehicle can be improved by the use of large center jets. Base compartments also reduces the unstable moment.

Goodson, Kenneth W.↗
NASA NTRS2023

Modulation of the Seasonal Cycle of the Antarctic Sea Ice Extent By Sea Ice Processes and Feedbacks With the Ocean and the Atmosphere

The seasonal cycle of the Antarctic sea ice extent is strongly asymmetric, with a relatively slow increase after the summer minimum followed by a more rapid decrease after the winter maximum. This cycle is intimately linked to the seasonal cycle of the insolation received at the top of the atmosphere, but sea ice processes as well as the exchanges with the atmosphere and ocean may also play a role. To quantify these contributions, a series of idealized sensitivity experiments have been performed with an eddy-permitting (∘) NEMO-LIM3 (Nucleus for European Modelling of the Ocean–Louvain-la-Neuve sea ice model version 3) Southern Ocean configuration, including a representation of ice shelf cavities, in which the model was either driven by an atmospheric reanalysis or coupled to the COSMO-CLM2 regional atmospheric model. In those experiments, sea ice thermodynamics and dynamics as well as the exchanges with the ocean and atmosphere are strongly perturbed. This perturbation is achieved by modifying snow and ice thermal conductivities, the vertical mixing in the ocean top layers, the effect of freshwater uptake and release upon sea ice growth and melt, ice dynamics, and surface albedo. We find that the evolution of sea ice extent during the ice advance season is largely independent of the direct effect of the perturbation and appears thus mainly controlled by initial state in summer and subsequent insolation changes. In contrast, the melting rate varies strongly between the experiments during the retreat, in particular if the surface albedo or sea ice transport are modified, demonstrating a strong contribution of those elements to the evolution of ice coverage through spring and summer. As with the advance phase, the retreat is also influenced by conditions at the beginning of the melt season in September. Atmospheric feedbacks enhance the model winter ice extent response to any of the perturbed processes, and the enhancement is strongest when the albedo is modified. The response of sea ice volume and extent to changes in entrainment of subsurface warm waters to the ocean surface is also greatly amplified by the coupling with the atmosphere.

regional atmosphere ocean sea ice model↗
DOE OSTI2023

Cost and life cycle analysis for deep CO 2 emissions reduction of steelmaking: Blast furnace-basic oxygen furnace and electric arc furnace technologies

Iron and steel manufacturing is the largest contributor to CO 2 emissions among heavy industries worldwide. This is mostly due to the use of coal in blast furnace-basic oxygen furnace (BF-BOF) process for virgin (primary) steel production. The electricity generation mix used in the electric arc furnace (EAF) process to recycle scrap steel also contributes to the CO 2 emission associated with secondary steel production. To decarbonize iron and steel sector, we investigated decarbonization options for BF-BOF and EAF processes, including energy efficiency, carbon capture and storage, and the use of clean energy sources, in various BF-BOF and EAF process configurations. Additionally, for each decarbonization approach, we evaluated the CO 2 reduction potential via life cycle analysis (LCA) and estimated the associated cost through techno-economic analysis (TEA). A typical U.S. BF-BOF for virgin steel production has a cradle-to-gate (CTG) CO 2 emissions of 1,990 kg/MT steel with a levelized cost of steel (LCOS) of $\$439$/MT steel, while a typical U.S. EAF process for secondary steel production in the United States has a CTG CO 2 emissions of 270 kg/MT steel with a LCOS of $\$365$/MT steel. Combining renewable energy sources and carbon capture, BF-BOF CTG CO 2 emissions can be reduced to 16 kg/MT steel, and EAF configurations can achieve similar deep reductions to reach 25 kg/MT steel. The corresponding LCOS with these decarbonization levels is estimated to increase to $\$542$/MT steel and $\$348$/MT steel, respectively. The estimated CO 2 avoidance costs vary from -$\$90$/MT CO 2 to $\$646$/MT CO 2 , depending on the various decarbonization technologies and energy prices.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Excited State Exchange Control of Photoinduced Electron Spin Polarization in Electronic Ground States

Ground-state electron spin polarization (ESP) is generated in radical elaborated (bpy)Pt(CAT-NN) and (bpy)Pt(CAT- p -Me 2 PhMe 2 -NN) (bpy = 5,5'-di- tert -butyl-2,2'-bipyridine, CAT = 3- tert -butylcatecholate, p -Ph = para -phenylene, NN = nitronylnitroxide). Photoexcitation produces an exchange-coupled, three-spin, charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to a 2 T 1 (T = chromophore excited spin triplet configuration) excited state. The SQ-bridge-NN bond torsions affect the magnitude of the excited state exchange interaction ( J SQ-NN ), which determines the 2 T 1 – 4 T 1 energy gap. Ground state ESP is dependent on the magnitude of J SQ-NN , and we postulate that this results from differences in 2 T 1 and 4 T 1 state mixing. Mechanisms that lead to the rapid transfer of the excited state ESP to the ground state are discussed. Although subnanosecond 2 T 1 state lifetimes are measured optically in solution, the ground state ESP decays very slowly at 20 K and is observable for more than a millisecond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deconvolution of metal apportionment in bulk metal-organic frameworks

We report a general route to decipher the apportionment of metal ions in bulk metal-organic frameworks (MOFs) by solid-state nuclear magnetic resonance spectroscopy. We demonstrate this route in Mg 1-x Ni x -MOF-74, where we uncover all eight possible atomic-scale Mg/Ni arrangements through identification and quantification of the distinct chemical environments of 13 C-labeled carboxylates as a function of the Ni content. Here, we use magnetic susceptibility, bond pathway, and density functional theory calculations to identify local metal bonding configurations. The results refute the notion of random apportionment from solution synthesis; rather, we reveal that only two of eight Mg/Ni arrangements are preferred in the Ni-incorporated MOFs. These preferred structural arrangements manifest themselves in macroscopic adsorption phenomena as illustrated by CO/CO 2 breakthrough curves. We envision that this nondestructive methodology can be further applied to analyze bulk assembly of other mixed-metal MOFs, greatly extending the knowledge on structure-property relationships of MOFs and their derived materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Comparative Performance of Gaussian Plume and Backward Lagrangian Stochastic Models for Near-Field Methane Emission Estimation Using a Single Controlled Release Experiment

Methane (CH 4 ) is a major component of natural gas and a potent greenhouse gas. Increasing atmospheric methane concentrations are attributed to emissive anthropogenic activities by an average of 13 ppb per yr since 2020 and are linked to a changing global climate. Mitigating CH 4 emissions from oil and gas production sites has recently become a target to reduce overall greenhouse gas emissions; however, monitoring the efficacy of mitigation strategies depends on accurate quantification of CH 4 emissions at the facility-level. Near-field quantification of methane (CH 4 ) emissions from oil and gas (O&G) facilities remains challenging due to the effects of atmospheric variability and sensor configuration on atmospheric dispersion models. This study evaluates the performance of two atmospheric dispersion models, the Gaussian plume (GP) and backward Lagrangian stochastic (bLS), by comparing calculated CH 4 emissions to controlled single-point emissions between 0.4 and 5.2 kg CH 4 h −1 . Emissions were calculated by both models using 121 individual sets of measurements comprising five-minute averaged downwind methane mixing ratios and matching meteorological data. The comparison shows that the bLS approach achieved a higher proportion of emission estimates within a factor of two (FAC2) of the known emission rates compared to the GP approach. The emissions calculated by the bLS model also had a lower multiplicative error and reduced bias relative to GP. Other error-based metrics further confirmed the bLS model performed better, as it yielded lower RMSE and MAE than GP. Statistical analysis of the emission data shows that the lateral and vertical alignment of the source and the sensor plays a critical role in emission estimations, as measurements made closer to the plume centerline and at a distance between 40 and 80 m downwind yielded the best FAC2 agreement. High wind meander degraded the ability of both approaches to generate representative emissions, particularly with the GP approach, as it violates the modeling approach’s assumption of steady-state emissions. Data suggest emissions calculated by the bLS model are comprehensively in better agreement, but the computational demands of the modeling approach and integration into fenceline systems limit real-time applicability. While these results provide insight into model performance under controlled near-field conditions, their applicability to more complex or heterogeneous oil and gas production environments (e.g., the regions Marcellus or Unita Basins) remains limited and uncertain.

gaussian plume↗
NASA NTRS2002

Pulse Detonation Engine Test Bed Developed

A detonation is a supersonic combustion wave. A Pulse Detonation Engine (PDE) repetitively creates a series of detonation waves to take advantage of rapid burning and high peak pressures to efficiently produce thrust. NASA Glenn Research Center's Combustion Branch has developed a PDE test bed that can reproduce the operating conditions that might be encountered in an actual engine. It allows the rapid and cost-efficient evaluation of the technical issues and technologies associated with these engines. The test bed is modular in design. It consists of various length sections of both 2- and 2.6- in. internal-diameter combustor tubes. These tubes can be bolted together to create a variety of combustor configurations. A series of bosses allow instrumentation to be inserted on the tubes. Dynamic pressure sensors and heat flux gauges have been used to characterize the performance of the test bed. The PDE test bed is designed to utilize an existing calorimeter (for heat load measurement) and windowed (for optical access) combustor sections. It uses hydrogen as the fuel, and oxygen and nitrogen are mixed to simulate air. An electronic controller is used to open the hydrogen and air valves (or a continuous flow of air is used) and to fire the spark at the appropriate times. Scheduled tests on the test bed include an evaluation of the pumping ability of the train of detonation waves for use in an ejector and an evaluation of the pollutants formed in a PDE combustor. Glenn's Combustion Branch uses the National Combustor Code (NCC) to perform numerical analyses of PDE's as well as to evaluate alternative detonative combustion devices. Pulse Detonation Engine testbed.

Breisacher, Kevin J.↗
NASA NTRS2005

Low Emission Hydrogen Combustors for Gas Turbines Using Lean Direct Injection

One of the key technology challenges for the use of hydrogen in gas turbine engines is the performance of the combustion system, in particular the fuel injectors. To investigate the combustion performance of gaseous hydrogen fuel injectors flame tube combustor experiments were performed. Tests were conducted to measure the nitrogen oxide (NOx) emissions and combustion performance at inlet conditions of 600 to 1000 deg F, 60 to 200 pounds per square inch absolute (psia), and equivalence ratios up to 0.48. All the injectors were based on Lean Direct Injection (LDI) technology with multiple injection points and quick mixing. One challenge to hydrogen based premixing combustion systems is flashback since hydrogen has a reaction rate over seven times that of Jet-A. To reduce the risk, design mixing times were kept short and velocities high to minimize flashback. Five fuel injector designs were tested in 2.5 and 3.5-in. diameter flame tubes with non-vitiated heated air and gaseous hydrogen. Data is presented on measurements of NOx emissions and combustion efficiency for the hydrogen injectors at 1.0, 3.125, and 5.375 in. from the injector face. Results show that for some configurations, NOx emissions are comparable to that of state of the art Jet-A LDI combustor concepts.

Marek, C. John↗
NASA NTRS2021

The Effects of Surface Fossil Magnetic Fields on Massive Star Evolution – III. the Case of τ Sco

τ Sco, a well-studied magnetic B-type star in the Upper Sco association, has a number of surprising characteristics. It rotates very slowly and shows nitrogen excess. Its surface magnetic field is much more complex than a purely dipolar configuration which is unusual for a magnetic massive star. We employ the CMFGEN radiative transfer code to determine the fundamental parameters and surface CNO and helium abundances. Then, we employ MESA and GENEC stellar evolution models accounting for the effects of surface magnetic fields. To reconcile τ Sco’s properties with single-star models, an increase is necessary in the efficiency of rotational mixing by a factor of 3–10 and in the efficiency of magnetic braking by a factor of 10. The spin-down could be explained by assuming a magnetic field decay scenario. However, the simultaneous chemical enrichment challenges the single-star scenario. Previous works indeed suggested a stellar merger origin for τ Sco. However, the merger scenario also faces similar challenges as our magnetic single-star models to explain τ Sco’s simultaneous slow rotation and nitrogen excess. In conclusion, the single-star channel seems less likely and versatile to explain these discrepancies, while the merger scenario and other potential binary-evolution channels still require further assessment as to whether they may self-consistently explain the observables of τ Sco.

stars: evolution↗
NASA NTRS2010

Triaxial Swirl Injector Element for Liquid-Fueled Engines

A triaxial injector is a single bi-propellant injection element located at the center of the injector body. The injector element consists of three nested, hydraulic swirl injectors. A small portion of the total fuel is injected through the central hydraulic injector, all of the oxidizer is injected through the middle concentric hydraulic swirl injector, and the balance of the fuel is injected through an outer concentric injection system. The configuration has been shown to provide good flame stabilization and the desired fuel-rich wall boundary condition. The injector design is well suited for preburner applications. Preburner injectors operate at extreme oxygen-to-fuel mass ratios, either very rich or very lean. The goal of a preburner is to create a uniform drive gas for the turbomachinery, while carefully controlling the temperature so as not to stress or damage turbine blades. The triaxial injector concept permits the lean propellant to be sandwiched between two layers of the rich propellant, while the hydraulic atomization characteristics of the swirl injectors promote interpropellant mixing and, ultimately, good combustion efficiency. This innovation is suited to a wide range of liquid oxidizer and liquid fuels, including hydrogen, methane, and kerosene. Prototype testing with the triaxial swirl injector demonstrated excellent injector and combustion chamber thermal compatibility and good combustion performance, both at levels far superior to a pintle injector. Initial testing with the prototype injector demonstrated over 96-percent combustion efficiency. The design showed excellent high -frequency combustion stability characteristics with oxygen and kerosene propellants. Unlike the more conventional pintle injector, there is not a large bluff body that must be cooled. The absence of a protruding center body enhances the thermal durability of the triaxial swirl injector. The hydraulic atomization characteristics of the innovation allow the design to be rapidly scaled from small in-space applications [500-5,000 lbf (2.2 22.2 kN)] to large thrust engine applications [80,000 lbf (356 kN) and beyond]. The triaxial injector is also less sensitive to eccentricities, manufacturing tolerances, and gap width of many traditional coaxial and pintle injector designs. The triaxial-injector injection orifice configuration provides for high injection stiffness. The low parts count and relatively large injector design features are amenable to low-cost production.

Muss, Jeff↗
DOE OSTI2022

Structure of 43 P and 42 Si in a two-level shape-coexistence model

Exclusive cross sections for the 43 P(-1p) 42 Si reaction to the lowest 0 + and 2 + states, measured at NSCL with GRETINA and the S800, are interpreted in terms of a two-level mixing (collective) model of oblate and prolate co-existing shapes. Here, using the formalism developed for deformed nuclei we calculate the spectroscopic amplitudes and exclusive cross-sections in the strong coupling limit, where for 43 P the schematic wavefunction includes the coupling of the Nilsson [211] 1/2 proton orbit. Good agreement with the experimental data is obtained when the amplitude of the oblate configuration is larger or equal than 80%, suggesting that both nuclei are predominantly oblate, in line with theoretical expectations. Model predictions for excitation energies and electromagnetic observables, that could motivate further studies of both nuclei, are also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Filtration Performance Results: Sierra Peaks Material No. 4

Sandia National Laboratories (SNL) assessed the filtration performance of materials from Sierra Peaks to identify alternatives which may perform similarly to materials used in FDA-approved N95 respirators. This work is meant to characterize the aerosol performance of materials to give Sierra Peaks information for them to determine if they elect to submit masks made using these materials for follow-on N95 certification testing at an accredited facility. The R&D testbed used is a large-scale filtration system designed to test commercial filter boxes. System modifications were performed to simulate, where possible, parameters defined by the National Institute for Occupational Safety and Health (NIOSH) for certification of filter materials for N95 respirators (NIOSH 2019). The system is a pull-through design. Air enters through a Laminar Flow Element (LFE) and the volumetric flow is measured based on the pressure drop across the LFE. Pressure is measured via a Pressure Transducer (PT). The air then passes through a High Efficiency Particulate Air (HEPA) filter to purge the air of ambient airborne particulates. Test aerosol is injected into the flow shortly after and mixing is induced via a coarse mesh. The airflow is allowed to fully develop prior to arriving at the test section. The aerosol then passes through the test material mounted in a box in the test section. Pressure drop across the test article is measured and aerosol sampling probes measure the aerosol concentrations upstream and downstream of the sample. The air passes through a second HEPA filter prior to being exhausted to ambient by a blower. A Topas aerosol generator is used to produce the test aerosol from Sodium Chloride (NaC1) dissolved in deionized (DI) water. Generated aerosol passes through a heated mixing chamber and a desiccant dryer to produce nanosized solid-state particulates. A dilution loop allows for the aerosol concentration to be regulated. The aerosol sampling probes upstream and downstream of the test section are aligned with the flow path. These are ducted directly to the aerosol sizing and counting instruments. A Laser Aerosol Spectrometer (LAS) was used for data collection in the original configuration of the system and was also used for initial testing in this project. Because the lower measurement range for the LAS is 90 nanometers (nm), the LAS was switched out for a more complicated Scanning Mobility Particle Sizer (SMPS) spectrometer system. The SMPS is comprised of an Electrostatic Classifier (EC), Differential Mobility Analyzer (DMA), and a Condensation Particle Counter (CPC). This enabled data collection at 75 nm, the particle size called out in the NIOSH guidelines.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Turbulent Flame Processes Via Diffusion Flame-Vortex Ring Interactions

Flame-vortex interactions are canonical configurations that can be used to study the underlying processes occurring in turbulent reacting flows. This configuration contains many of the fundamental aspects of the coupling between fluid dynamics and combustion that could be investigated with more controllable conditions than are possible under direct investigations of turbulent flames. Diffusion flame-vortex ring interaction contains many of the fundamental elements of flow, transport, combustion, and soot processes found in turbulent diffusion flames. Some of these elements include concentrated vorticity, entrainment and mixing, strain and nonequilibrium phenomena, diffusion and differential diffusion, partial premixing and diluent effects, soot formation and oxidation, and heat release effects. Such simplified flowfield allows the complex processes to be examined more closely and yet preserving the physical processes present in turbulent reacting flows. Furthermore, experimental results from the study of flame-vortex interactions are useful for the validation of numerical simulations and more importantly to deepen our understanding of the fundamental processes present in reacting flows. Experimental and numerical results obtained under microgravity conditions of the diffusion flame-vortex ring interaction are summarized in this paper. Results are obtained using techniques that include Flame Luminosity Imaging (FLI), Laser Soot-Mie Scattering (LSMS), Computational Fluid Dynamics and Combustion (CFDC), and Diode Laser Spectroscopy/Iterative Temperature with Assumed Chemistry (DLS/ITAC).

Dahm, Werner J. A.↗
DOE OSTI2024

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries. This is achieved with a site permutation search (SPS) optimization algorithm based on Monte Carlo moves combined with simulated annealing and basin-hopping techniques. Our approach relies on the evidence that, for a given chemical composition, a CGCNN estimates the correct energetic ordering of different atomic decorations, as predicted by electronic structure calculations. This provides a suitable energy landscape that can be optimized according to site occupation, allowing the prediction of chemical decoration in crystals exhibiting mixed or disordered occupancy, or superstructural ordering. Verification of the procedure is carried out on several known compounds, including the superstructurally ordered clathrate compound Rb8Ga27Sb16 and vacancy-ordered perovskite Cs2SnI6, neither of which was previously seen during the neural network training. In addition, the critical temperature of an order–disorder phase transition in solid solution CuZn is probed with our SPS routines by sampling site configuration trajectories in the canonical ensemble. This strategy provides an accurate method for determining favorable decoration in complex crystals and analyzing site occupation at unprecedented speed and scale.

Chemistry↗