State of the science in reconciling top-down and bottom-up approaches for terrestrial CO 2 budget
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Biodiversity & Conservation↗
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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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Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions
Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
FY2021 Improvements to the New CTH Code Verification & Validation Test Suite
Over the past few years, the CTH multiphysics hydrocode has overhauled its software quality and testing processes, implementing current best practices in software quality and building a robust V&V test suite comprised of traditional hydrocode verification problems, including ASC Tri-Lab Test Suite and Enhanced Tri-Lab Test Suite problems, as well as validation problems for some of CTH’s most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards building this new test suite was made in FY19 and FY20. In FY21, the test suite has been expanded to include verification and validation tests of the Steinberg-Guinan-Lund (ST) viscoplastic model and the Johnson Cook (JFRAC) fracture model. Additionally, two new verification tests were added, covering hydrodynamics and high explosive (HE) modeling capabilities: the Kidder Gaussian density problem and the Escape of HE Products (EHEP) problem from the Tri-Lab Test Suite. This report discusses each of these test problems in detail. Verification test results are compared to analytic solutions. Validation test results are compared to experimental data. Wherever possible, convergence or mesh refinement studies are included. Additionally, while implementing the Kidder verification problem, a bug was identified that affects the use of tables to initialize pressure or density in 1D or 2D calculations. A brief discussion of the bug and its fix is included. CTH demonstrates good performance overall on the new test suite problems. Simulation results showed good agreement with analytic solutions for the Kidder problem, with convergence rates ranging between 1.8 and sub-linear, and relatively good agreement for the EHEP problem, though convergence rates for pressure and density were nearly 0. The ST and JFRAC strain rate loading verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data, including Taylor rod impact testing, for the materials tested. Future V&V work will focus on adding 2D and 3D versions of existing verification tests as well as adding validation tests of other frequently used capabilities such as other fracture models.
42 ENGINEERING↗
MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems
MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Main-sequence Scatter is Real: The Joint Dependence of Galaxy Clustering on Star Formation and Stellar Mass
We present new measurements of the clustering of stellar-mass-complete samples of ∼40,000 SDSS galaxies at z ∼ 0.03 as a joint function of stellar mass and specific star formation rate (sSFR). Our results confirm what Coil et al. find at z ∼ 0.7: galaxy clustering is a stronger function of sSFR at fixed stellar mass than of stellar mass at fixed sSFR. We also find that galaxies above the star-forming main sequence (SFMS) with higher sSFR are less clustered than galaxies below the SFMS with lower sSFR, at a given stellar mass. A similar trend is present for quiescent galaxies. This confirms that main-sequence scatter, and scatter within the quiescent sequence, is physically connected to the large-scale cosmic density field. We compare the resulting galaxy bias versus sSFR, and relative bias versus sSFR ratio, for different galaxy samples across 0 < z < 1.2 to mock galaxy catalogs based on the empirical galaxy evolution model of Behroozi et al. This model fits PRIMUS and DEEP2 clustering data well at intermediate redshift, but agreement with SDSS is not as strong. We show that increasing the correlation between galaxy SFR and halo accretion rate at z ∼ 0 in the model substantially improves agreement with SDSS data. Mock catalogs suggest that central galaxies contribute substantially to the dependence of clustering on sSFR at a given stellar mass and that the signal is not simply an effect of satellite galaxy fraction differences with sSFR. Our results are highly constraining for galaxy evolution models and show that the stellar-to-halo mass relation depends on sSFR.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
An experimental investigation of turbulent boundary layers at high Mach number and Reynolds numbers
Skin friction, heat transfer and pressure measurements were obtained in laminar, transitional and turbulent boundary layers on flat plates at Mach numbers from 7 to 13 at wall-to-free stream stagnation temperature ratios from 0.1 to 0.3. Measurements in laminar flows were in excellent agreement with the theory of Cheng. Correlations of the transition measurements with measurements on flight vehicles and in ballistic ranges show good agreement. Our transition measurements do not correlate well with those of Pate and Schueler. Comparisons have been made between the skin friction and heat transfer measurements and the theories of Van Driest, Eckert and Spalding and Chi. These comparisons reveal in general that at the high end of our Mach number range (10-13) the theory of Van Driest is in best agreement with the data, whereas at lower Mach numbers (6.5-10) the Spalding Chi theory is in better agreement with the measurements.
Holden, M. S.↗
Boundary layer integral matrix procedure code modifications and verifications
A summary of modifications to Aerotherm's Boundary Layer Integral Matrix Procedure (BLIMP) code is presented. These modifications represent a preliminary effort to make BLIMP compatible with other JANNAF codes and to adjust the code for specific application to rocket nozzle flows. Results of the initial verification of the code for prediction of rocket nozzle type flows are discussed. For those cases in which measured free stream flow conditions were used as input to the code, the boundary layer predictions and measurements are in excellent agreement. In two cases, with free stream flow conditions calculated by another JANNAF code (TDK) for use as input to BLIMP, the predictions and the data were in fair agreement for one case and in poor agreement for the other case. The poor agreement is believed to result from failure of the turbulent model in BLIMP to account for laminarization of a turbulent flow. Recommendations for further code modifications and improvements are also presented.
Evans, R. M.↗
Heat-transfer distributions on a 0.013-scale shuttle solid rocket booster at Mach 3.70 and angles of attack from 0 deg to 180 deg
An experimental investigation was conducted in the Langley Unitary Plan wind tunnel to estimate the peak aerodynamic heating on the space shuttle solid rocket booster during the descent phase of its flight. Heat transfer measurements were obtained using 0.013 scale models instrumented with thermocouples at a Mach number of 3.70, Reynolds number per meter of 11.48 million, and angles of attack from 0 to 180 deg. At angles of attack of 0 and 180 deg, heat transfer measurements on the cylindrical section of the model between the conical nose and ring interaction region were in good agreement with flat plate strip theory for laminar and turbulent flow. At angles of attack up to 30 deg, measurements on this section of the model were in good agreement with laminar swept-cylinder theory, whereas at angles of attack from 120 to 180 deg, the measurements were in good agreement with turbulent swept-cylinder theory. The good agreement with turbulent theory indicated that large flow disturbances created by the nozzle and afterbody flare at these large angles of attack influenced the downstream heating primarily by promoting boundary layer transition. Measurements obtained at 90 deg angle of attack were indicative of laminar flow.
Lamb, M.↗
Air-Sea Interaction During Cold Air Outbreaks
The NOAA P-3 1-sec and 20 Hz gust probe data, dropsonde measurements, and lidar data were combined to study the organized convection and the effects of the coastal shape and the sea surface temperature (SST) pattern on the development of the marine atmospheric boundary layer (MABL) during cold air outbreaks. The preliminary analysis indicated that the SST pattern and the coastal shape caused the MABL to deepen eastward and southward, which is in good agreement with the suggestion of Atlas et al. (1983). Also, good agreements were found between the lidar data and the NOAA P-3 and dropsonde date, e.g., the boundary heights, the dominant scales of motion, and the heat flux ratio between the top of MABL and the sea surface. The planetary boundary layer (PBL) height measured by lidar was found to be in good agreement with that measured by the dropsonde temperature profile. Assuming a linear heat flux profile in the clear PBL, the heat flux ratio between the PBL top and the surface may be estimated from the ratio of the entrainment zone to the completely mixed boundary layer height. The heat flux ratio estimated by lidar measurements was found to be in good agreement with that derived from the gust probe data.
Chou, S.↗
Analysis of turbulent underexpanded jets. II - Shock noise features using SCIPVIS
SCIPVIS, the computational model discussed by Dash et al. (1985), is assessed in predicting the complicated flow structure associated with shock-containing plumes. In addition, the analysis in this study examines this code's applicability as a basic part of a program for estimating broadband shock noise radiation. The results of this study show that excellent agreement exists between predicted and measured static pressure distributions for both underexpanded and overexpanded flow cases considered. Of the three turbulence closure models incorporated in the SCIPVIS code, the kW model of Spalding produces the most uniform agreement with measurement. The k-epsilon-2 model of Launder consistently overestimates plume spreading for supersonic jets with exit Mach numbers in the 1-2 range. Dash's (1983) k-epsilon-2-cc, compressibility-corrected version of Launder's model underestimates plume spreading. Good qualitative agreement was also obtained between the measured longitudinal turbulence intensity and that predicted by the code for the same trial case. Comparison of measured and predicted broadband shock noise spectrum peak values were found to be in excellent agreement. This utilized a variant of the Harper-Bourne and Fisher (1973) phase-array model: the effective shock spacing was reinterpreted as the value of the end of the plume potential core, determined herein by the SCIPVIS code.
Seiner, J. M.↗
A comparison between implicit and hybrid methods for the calculation of steady and unsteady inlet flows
Numerical simulation of steady and unsteady transonic diffuser flows using two different computer codes are discussed and compared with experimental data. The codes solve the Reynolds-averaged, compressible, Navier-Stokes equations using various turbulence models. One of the codes has been applied extensively to diffuser flows and uses the hybrid method of MacCormack. This code is relatively inefficient numerically. The second code, which was developed more recently, is fully implicit and is relatively efficient numerically. Simulations of steady flows using the implicit code are shown to be in good agreement with simulations using the hybrid code. Both simulations are in good agreement with experimental results. Simulations of unsteady flows using the two codes are in good qualitative agreement with each other, although the quantitative agreement is not as good as in the steady flow cases. The implicit code is shown to be eight times faster than the hybrid code for unsteady flow calculations and up to 32 times faster for steady flow calculations. Results of calculations using alternative turbulence models are also discussed.
Coakley, T. J.↗
Evaluation of the ERBE scene identification algo-rithm
The sensitivity of the radiation budget parameters and the scene selection process to different factors is evaluated. The use of ERB-7 CLE models provides instantaneous albedo and longwave flux values which are in essential agreement in the 70 deg cutoff case with those from the SAB method. The increase in albedo with increasing satellite zenith angle cutoff is not apparent at the target area level for different surface types. GOES models seem to show an increase in instantaneous albedo at the global level with satellite zenith angle of the same nature as the ERB-7 models investigated in a previous report and are, therefore, probably not an improvement. The use of recently derived NCLE models did not make a noticeable change in the budget parameters; but the cloud classification did show hemispherical differences and caused a day-night readjustment of cloudiness amounts. Preliminary results for an additional month (December 1979) indicate good agreement between the SAB and MLE methods. Additional work is required to establish the agreement for all seasons. Comparison of derived cloud amounts with other data sets such as THIR/TOMS indicates good zonal agreement. Sampling adequacy investigations at different temporal averaging intervals with the SAB method, indicate large uncertainties in small time average cases. For a 6-day averaging period, sampling is very poor with only 23% of the globe contributing toward the global mean albedo. Effect of modifications to the MLE procedure seem to have little effect on the derived budget quantities in an averaged sense. Significant differences in the flux values due to differences in scene selection are apparent in individual target areas studies. A modification of the MLE procedure to mimic the perpendicular bisector algorithm indicated no effect on the gross radiation budget quantities.
Vemury, S. K.↗
Comparison of nonequilibrium viscous-shock-layer solutions with windward surface Shuttle heating data
A three-dimensional viscous-shock-layer code has been modified and used to compute the nonequilibrium flowfield over the windward surface of the Space Shuttle Orbiter for reentry conditions between 75 and 60 km. Effects of the modifications are demonstrated by comparison of present heat-transfer predictions with earlier results. The present predictions show a roughly 30 percent decrease in heat transfer along the windward centerline in comparison with previous results and are in agreement with two-dimensional viscous-shock-layer results. The latter agreement indicates that three-dimensional effects are not as significant as previously reported. Windward symmetry plane and off-centerline heating predictions with the modified code are compared with flight data from STS-2 and STS-3. Windward-centerline heating predictions obtained with a recent expression for oxygen recombination at the Shuttle surface were found to be in generally good agreement with the flight data. Comparisons of heating predictions on the off-centerline windward surface were also in good agreement with the data, and the calculated results followed trends in the crossflow heating distributions.
Thompson, R. A.↗
Euler equation computations for the flow over a hovering helicopter rotor
A numerical solution technique is developed for computing the flow field around an isolated helicopter rotor in hover. The flow is governed by the compressible Euler equations which are integrated using a finite volume approach. The Euler equations are coupled to a free wake model of the rotary wing vortical wake. This wake model is incorporated into the finite volume solver using a prescribed flow, or perturbation, technique which eliminates the numerical diffusion of vorticity due to the artificial viscosity of the scheme. The work is divided into three major parts: (1) comparisons of Euler solutions to experimental data for the flow around isolated wings show good agreement with the surface pressures, but poor agreement with the vortical wake structure; (2) the perturbation method is developed and used to compute the interaction of a streamwise vortex with a semispan wing. The rapid diffusion of the vortex when only the basic Euler solver is used is illustrated, and excellent agreement with experimental section lift coefficients is demonstrated when using the perturbation approach; and (3) the free wake solution technique is described and the coupling of the wake to the Euler solver for an isolated rotor is presented. Comparisons with experimental blade load data for several cases show good agreement, with discrepancies largely attributable to the neglect of viscous effects. The computed wake geometries agree less well with experiment, the primary difference being that too rapid a wake contraction is predicted for all the cases.
Roberts, Thomas Wesley↗
Comparison of experimental and calculated attachment rate constants for CFCl3 and CCl4 in the temperature range 294-500 K
Electron-attachment cross sections and rate constants have been measured and calculated for the dissociative attachment processes e + CFCl3 - Cl(-) + CFCl2 and e + CCl4 - Cl(-) + CCl3. Good agreement over the electron-energy range 1-200 meV is found in energy dependence between present calculated cross sections and experimental cross sections at 300 K. The same calculation, with suitable adjustment of thermal populations, was used to calculate electron-attachment rate constants in the range 50-600 K. Experimental rate constants for CFCl3 and CCl4 were measured at temperatures of 294, 404, and 496 K (CFCl3) and 294, 400, and 500 K (CCl4) using the Cavalleri electron-density sampling method. Good agreement is found between present measurements and calculations, poor agreement with flowing-afterglow Langmuir-probe (FALP) data in CFCl3 at the higher temperatures, and reasonable agreement with FALP data for CCl4.
Orient, O. J.↗
A Detailed Investigation of Staged Normal Injection into a Mach 2 Flow
A study of the staged injection of two jets of air behind a rearward facing step into a Mach 2 flow was performed using the SPARK 3-D Navier-Stokes code. Calculated mole fraction distributions were compared with an extensive set of planar mole fraction measurements made with a laser induced iodine fluorescence technique. A statistical measure, the standard deviation, was used to help assess agreement between calculation and experiment. Overall, good agreement was found between calculated and measured values. Generally, agreement was better in the far field of the injectors. The effect of grid resolution was investigated by calculating solutions on grids of 60,000, 200,000, and 450,000 points. Differences in the solutions on the two finer grids were small. However, the mole fraction distributions were distinguishable. The effect of turbulence modeling was investigated by employing three different algebraic models for the jet turbulence: the Baldwin-Lomax model, the Prandtl mixing length model, and the Eggers mixing length model. Overall, the Eggers mixing length model was found to be superior for this case. Finally, the effect of the jet exit conditions was examined. A recently proposed Mach number distribution at the jet exit was found to slightly improve agreement between measurement and calculation.
Eklund, Dean R.↗
Assessment of a prototype sunphotometer for network applications, phase 1
Data taken in Tucson, AZ, for comparing the CE sunphotometer's results against the Univ. of Arizona's no. 3 solar radiometer are in very good agreement. The spectral voltage intercepts obtained on 15 different days taken with the CE instrument during a seven week period are stable and follow the same daily trends as the voltage intercepts for similar wavelengths contained in the Univ. of Arizona's no. 3 radiometer. The spectral optical depths obtained from both instruments are also in very good agreement and follow the same trends. The only problem that exists in the CE instrument does not have a heater to stabilize the detector temperature which is important around 1000 nm. Zenith sky radiance scans are in good agreement, but both instruments are biased by direct solar rays entering the instrument's respective entrance apertures. All diffuse light data shown were, therefore, taken with the instruments shielded from the direct sun. The CE sunphotometer results pertaining to the water vapor wavelength's are also in good agreement with the Univ. of Arizona's no. 3 and should prove useful for water vapor retrieval.
Reagan, J. A.↗
Mergers, cooling flows, and evaporation
Mergers (the capture of cold gas, especially) can have a profound influence on the hot coronal gas of early-type galaxies and clusters, potentially inducing symptoms hitherto attributed to a cooling flow, if thermal conduction is operative in the coronal plasma. Heat can be conducted from the hot phase into the cold phase, simultaneously ionizing the cold gas to make optical filaments, while locally cooling the coronal gas to mimic a cooling-flow. If there is heat conduction, though, there is no standard cooling-flow since radiative losses are balanced by conduction and not mass deposition. Amongst the strongest observational support for the existence of cooling-flows is the presence of intermediate temperature gas with x-ray emission-line strengths in agreement with cooling-flow models. Here, x-ray line strengths are calculated for this alternative model, in which mergers are responsible for the observed optical and x-ray properties. Since gas around 10(exp 4) K is thermally stable, the cold cloud need not necessarily evaporate and hydrostatic solutions exist. Good agreement with the x-ray data is obtained. The relative strengths of intermediate temperature x-ray emission lines are in significantly better agreement with a simple conduction model than with published cooling-flow models. The good agreement of the conduction model with optical, infrared and x-ray data indicates that significantly more theoretical effort into this type of solution would be profitable.
Sparks, W. B.↗