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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Big PanDa Workflow Management on Titan for High Energy and Nuclear Physics and for Future Extreme Scale Scientific Application

Over a three year period, from 2016-2019, this project demonstrated the scientific benefits of integrating the Titan supercomputer at Oak Ridge Leadership Computing Facility into traditional high throughput grid based distributed computing systems managed by PanDA, the workflow management system used for the execution of all distributed computing applications by the ATLAS experiment at the Large Hadron Collider. PanDA manages millions of batch jobs daily at hundreds of clusters worldwide on request by thousands of physicist users, and processes more than an exabyte of data annually using grid middleware. High levels of operational use of Titan was sustained by PanDA in order to meet the physics goals of ATLAS. The success of this project led to the use of other supercomputers worldwide by ATLAS, and to the adoption of PanDA by other experiments and other scientists. Multiple innovative operational and computer science research goals were achieved supporting the use of supercomputers for scientific domains with large scale distributed data and distributed processing needs.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Theoretical study of the dissociation energy and the red and violet band systems of CN

The dissociation energy (D sub O) of CN is determined to be 7.65 + or - 0.06 eV. This corresponds to delta H sub f (CN) = 105.3 + or - 1.5 kcal/mole, in excellent agreement with Engleman and Rouse (1975), but considerably larger than the recent value deduced from shock-tube studies by Colket (1984). The result is obtained not only from extensive ab initio MRCI calculations using a very large Gaussian basis set, but also from extrapolation of the directly computed value by comparison of computed and experimental results fo NO, C2, and N2. As an additional calibration of the methods, the D sub O value for CN was computed from the corresponding value for CN(-) using the experimental electron affinity data. The lifetime of the nu prime = 0 level of the violet (B 2 sigma + yields X 2 sigma +) system was computed to be 62.4 ns, in good agreement with both experiment and previous calculations. Lifetimes for the red (A 2 pi yields X 2 sigma +) system decrease with increasing nu prime, which is consistent both with the recent experiment and calculations. While the computed lifetimes are significantly longer that those obtained from the experiment, they are shorter than those deduced from an analysis of the solar spectrum. However the D sub O and f (sub OO) are consistent with Lambert's model for the solar spectrum.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2022

DUNE Software and High Performance Computing

DUNE, like other HEP experiments, faces a challenge related to matching execution patterns of our production simulation and data processing software to the limitations imposed by modern high-performance computing facilities. In order to efficiently exploit these new architectures, particularly those with high CPU core counts and GPU accelerators, our existing software execution models require adaptation. In addition, the large size of individual units of raw data from the far detector modules pose an additional challenge somewhat unique to DUNE. Here we describe some of these problems and how we begin to solve them today with existing software frameworks and toolkits. We also describe ways we may leverage these existing software architectures to attack remaining problems going forward. This whitepaper is a contribution to the Computational Frontier of Snowmass21.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2000

A Numerical Evaluation of Icing Effects on a Natural Laminar Flow Airfoil

As a part of CFD code validation efforts within the Icing Branch of NASA Glenn Research Center, computations were performed for natural laminar flow (NLF) airfoil, NLF-0414. with 6 and 22.5 minute ice accretions. Both 3-D ice castings and 2-D machine-generated ice shapes were used in wind tunnel tests to study the effects of natural ice is well as simulated ice. They were mounted in the test section of the Low Turbulence Pressure Tunnel (LTPT) at NASA Langley that the 2-dimensionality of the flow can be maintained. Aerodynamic properties predicted by computations were compared to data obtained through the experiment by the authors at the LTPT. Computations were performed only in 2-D and in the case of 3-D ice, the digitized ice shape obtained at one spanwise location was used. The comparisons were mainly concentrated on the lift characteristics over Reynolds numbers ranging from 3 to 10 million and Mach numbers ranging from 0.12 to 0.29. WIND code computations indicated that the predicted stall angles were in agreement with experiment within one or two degrees. The maximum lift values obtained by computations were in good agreement with those of the experiment for the 6 minute ice shapes and the minute 3-D ice, but were somewhat lower in the case of the 22.5 minute 2-D ice. In general, the Reynolds number variation did not cause much change in the lift values while the variation of Mach number showed more change in the lift. The Spalart-Allmaras (S-A) turbulence model was the best performing model for the airfoil with the 22.5 minute ice and the Shear Stress Turbulence (SST) turbulence model was the best for the airfoil with the 6 minute ice and also for the clean airfoil. The pressure distribution on the surface of the iced airfoil showed good agreement for the 6 minute ice. However, relatively poor agreement of the pressure distribution on the upper surface aft of the leading edge horn for the 22.5 minute ice suggests that improvements are needed in the grid or turbulence models.

Chung, James J.↗
NASA NTRS1997

Open-Loop HIRF Experiments Performed on a Fault Tolerant Flight Control Computer

During the third quarter of 1996, the Closed-Loop Systems Laboratory was established at the NASA Langley Research Center (LaRC) to study the effects of High Intensity Radiated Fields on complex avionic systems and control system components. This new facility provided a link and expanded upon the existing capabilities of the High Intensity Radiated Fields Laboratory at LaRC that were constructed and certified during 1995-96. The scope of the Closed-Loop Systems Laboratory is to place highly integrated avionics instrumentation into a high intensity radiated field environment, interface the avionics to a real-time flight simulation that incorporates aircraft dynamics, engines, sensors, actuators and atmospheric turbulence, and collect, analyze, and model aircraft performance. This paper describes the layout and functionality of the Closed-Loop Systems Laboratory, and the open-loop calibration experiments that led up to the commencement of closed-loop real-time flight experiments.

Koppen, Daniel M.↗
DOE OSTI2021

Monte Carlo Simulations of the Water Draining Experiment of Giacint Critical Assembly

The MCNP6 computer program has been successfully extended to simulate reactor dynamics problems with moving parts of the geometries. Different from the dynamic method developed in other Monte Carlo codes, a movement scheme has been developed to account for the geometrical parts motion during the particle random walk. The MCNP6 computer program has been used to simulate two transient experiments of the Giacint critical assembly. The MCNP6 calculated total neutron flux was compared with that from the Serpent simulation. An excellent agreement was obtained between the results of the two Monte Caro computer programs. The MCNP6 calculated total neutron flux was also compared with the two measured transients. The MCNP6 results predicted a faster transient than the experimental data. The MCNP6 transient simulation was improved with an adjusted geometrical model which shifts the fuel rods slightly to match the measured reactivity worth due to the drained water. (c) 2021 Elsevier Ltd. All rights reserved.

MCNP, Moving Geometries, Monte Carlo Reactor Trans↗
NASA NTRS2010

RANS Modeling of Benchmark Shockwave / Boundary Layer Interaction Experiments

This presentation summarizes the computations of a set of shock wave / turbulent boundary layer interaction (SWTBLI) test cases using the Wind-US code, as part of the 2010 American Institute of Aeronautics and Astronautics (AIAA) shock / boundary layer interaction workshop. The experiments involve supersonic flows in wind tunnels with a shock generator that directs an oblique shock wave toward the boundary layer along one of the walls of the wind tunnel. The Wind-US calculations utilized structured grid computations performed in Reynolds-averaged Navier-Stokes mode. Three turbulence models were investigated: the Spalart-Allmaras one-equation model, the Menter Shear Stress Transport wavenumber-angular frequency two-equation model, and an explicit algebraic stress wavenumber-angular frequency formulation. Effects of grid resolution and upwinding scheme were also considered. The results from the CFD calculations are compared to particle image velocimetry (PIV) data from the experiments. As expected, turbulence model effects dominated the accuracy of the solutions with upwinding scheme selection indicating minimal effects.!

Georgiadis, Nick↗
NASA NTRS1987

A learning controller for nonrepetitive robotic operation

A practical learning control system is described which is applicable to complex robotic and telerobotic systems involving multiple feedback sensors and multiple command variables. In the controller, the learning algorithm is used to learn to reproduce the nonlinear relationship between the sensor outputs and the system command variables over particular regions of the system state space, rather than learning the actuator commands required to perform a specific task. The learned information is used to predict the command signals required to produce desired changes in the sensor outputs. The desired sensor output changes may result from automatic trajectory planning or may be derived from interactive input from a human operator. The learning controller requires no a priori knowledge of the relationships between the sensor outputs and the command variables. The algorithm is well suited for real time implementation, requiring only fixed point addition and logical operations. The results of learning experiments using a General Electric P-5 manipulator interfaced to a VAX-11/730 computer are presented. These experiments involved interactive operator control, via joysticks, of the position and orientation of an object in the field of view of a video camera mounted on the end of the robot arm.

Miller, W. T., III↗
NASA NTRS1984

Finite-difference fluid dynamics computer mathematical models for the design and interpretation of experiments for space flight

Numerical methods are used to design a spherical baroclinic flow model experiment of the large scale atmosphere flow for Spacelab. The dielectric simulation of radial gravity is only dominant in a low gravity environment. Computer codes are developed to study the processes at work in crystal growing systems which are also candidates for space flight. Crystalline materials rarely achieve their potential properties because of imperfections and component concentration variations. Thermosolutal convection in the liquid melt can be the cause of these imperfections. Such convection is suppressed in a low gravity environment. Two and three dimensional finite difference codes are being used for this work. Nonuniform meshes and implicit iterative methods are used. The iterative method for steady solutions is based on time stepping but has the options of different time steps for velocity and temperature and of a time step varying smoothly with position according to specified powers of the mesh spacings. This allows for more rapid convergence. The code being developed for the crystal growth studies allows for growth of the crystal as the solid-liquid interface. The moving interface is followed using finite differences; shape variations are permitted. For convenience in applying finite differences in the solid and liquid, a time dependent coordinate transformation is used to make this interface a coordinate surface.

Roberts, G. O.↗
NASA NTRS1978

Simulations of the monthly mean atmosphere for February 1976 with the GISS model

Monthly mean simulations of the global atmosphere were computed for February 1976 with the GISS model from observed initial conditions. In a replication experiment, two of these computations generated slightly different monthly mean states, apparently due to the schedule of interruptions on the computer. The root-mean-square errors of replication over the Northern Hemisphere were found to be about 2 mb, 20 m, and 1 K for sea-level pressure, 500 mb height, and 850 mb temperature, respectively. The monthly mean 500 mb forecast results for February 1976 over the Northern Hemisphere were consistent with those from earlier GISS model experiments.

Spar, J.↗
NASA NTRS1985

NASCAP simulation of PIX 2 experiments

The latest version of the NASCAP/LEO digital computer code used to simulate the PIX 2 experiment is discussed. NASCAP is a finite-element code and previous versions were restricted to a single fixed mesh size. As a consequence the resolution was dictated by the largest physical dimension to be modeled. The latest version of NASCAP/LEO can subdivide selected regions. This permitted the modeling of the overall Delta launch vehicle in the primary computational grid at a coarse resolution, with subdivided regions at finer resolution being used to pick up the details of the experiment module configuration. Langmuir probe data from the flight were used to estimate the space plasma density and temperature and the Delta ground potential relative to the space plasma. This information is needed for input to NASCAP. Because of the uncertainty or variability in the values of these parameters, it was necessary to explore a range around the nominal value in order to determine the variation in current collection. The flight data from PIX 2 were also compared with the results of the NASCAP simulation.

Roche, J. C.↗
NASA NTRS1987

CFD validation experiments at McDonnell Aircraft Company

Information is given in viewgraph form on computational fluid dynamics (CFD) validation experiments at McDonnell Aircraft Company. Topics covered include a high speed research model, a supersonic persistence fighter model, a generic fighter wing model, surface grids, force and moment predictions, surface pressure predictions, forebody models with 65 degree clipped delta wings, and the low aspect ratio wing/body experiment.

Verhoff, August↗
NASA NTRS1987

CFD validation experiments at the Lockheed-Georgia Company

Information is given in viewgraph form on computational fluid dynamics (CFD) validation experiments at the Lockheed-Georgia Company. Topics covered include validation experiments on a generic fighter configuration, a transport configuration, and a generic hypersonic vehicle configuration; computational procedures; surface and pressure measurements on wings; laser velocimeter measurements of a multi-element airfoil system; the flowfield around a stiffened airfoil; laser velocimeter surveys of a circulation control wing; circulation control for high lift; and high angle of attack aerodynamic evaluations.

Malone, John B.↗
NASA NTRS2000

Resin Film Infusion (RFI) Process Modeling for Large Transport Aircraft Wing Structures

This investigation completed the verification of a three-dimensional resin transfer molding/resin film infusion (RTM/RFI) process simulation model. The model incorporates resin flow through an anisotropic carbon fiber preform, cure kinetics of the resin, and heat transfer within the preform/tool assembly. The computer model can predict the flow front location, resin pressure distribution, and thermal profiles in the modeled part. The formulation for the flow model is given using the finite element/control volume (FE/CV) technique based on Darcy's Law of creeping flow through a porous media. The FE/CV technique is a numerically efficient method for finding the flow front location and the fluid pressure. The heat transfer model is based on the three-dimensional, transient heat conduction equation, including heat generation. Boundary conditions include specified temperature and convection. The code was designed with a modular approach so the flow and/or the thermal module may be turned on or off as desired. Both models are solved sequentially in a quasi-steady state fashion. A mesh refinement study was completed on a one-element thick model to determine the recommended size of elements that would result in a converged model for a typical RFI analysis. Guidelines are established for checking the convergence of a model, and the recommended element sizes are listed. Several experiments were conducted and computer simulations of the experiments were run to verify the simulation model. Isothermal, non-reacting flow in a T-stiffened section was simulated to verify the flow module. Predicted infiltration times were within 12-20% of measured times. The predicted pressures were approximately 50% of the measured pressures. A study was performed to attempt to explain the difference in pressures. Non-isothermal experiments with a reactive resin were modeled to verify the thermal module and the resin model. Two panels were manufactured using the RFI process. One was a stepped panel and the other was a panel with two 'T' stiffeners. The difference between the predicted infiltration times and the experimental times was 4% to 23%.

Loos, Alfred C.↗
DOE OSTI2026

Data for "Photoinduced Chemomimetic Biocatalysis for Enantioselective Intermolecular Radical Conjugate Addition"

Exploiting nature’s catalysts for non-natural transformations that are inaccessible to chemocatalysis is highly desirable but challenging. On the one hand, the widespread nicotinamide-dependent oxidoreductases have not been utilized for single-electron-transfer-induced bimolecular cross-couplings; on the other, the addition of catalytic asymmetric radical conjugate to terminal alkenes remains a challenge owing to strong racemic background reaction and unselective termination of prochiral radical species. Here we report a chemomimetic biocatalysitic approach for construction of alpha-carbonyl stereocentres via an unnatural intermolecular conjugate addition of N-(acyloxy)phthalimides-derived radicals with acceptor-substituted terminal alkenes, by combination of visible-light excitation and nicotinamide-dependent ketoreductases (KREDs). Based on protein crystal structure, we engineered KREDs via a semi-rational mutagenesis strategy to improve reaction outcomes with a small and high-quality variants library. Mechanistic investigations combining wet experiments, crystallographic studies and computational simulations demonstrate that the repurposed biocatalyst can suppress racemic background reaction and unselected side reactions, yielding enantioselectivity that is challenging to achieve by chemocatalysis.

Catalysis↗
DOE OSTI2017

Statistical Analyses of Post Irradiation Experiments of the BWR Forsmark

Computer codes which are to be used in nuclear safety research need to be validated prior to their application. For depletion codes, this validation can be done using data from post irradiation experiments (PIE). These experiments consist of a radiochemical analysis of small parts of a fuel rod (FR), which has been irradiated in a nuclear power plant as part of a fuel assembly (FA). This analysis allows the deduction of the isotopic composition of nuclides important for the desired application case. In addition the operation history at the sample location needs to be known and reported with the analysis results. In our work, we perform uncertainty and sensitivity analyses of a model based on a sample from the boiling water reactor (BWR) Forsmark-3 in order to deduce the influence of uncertain system parameters on the nuclide composition of the depleted fuel. In a second step we compare the resulting uncertainties of the nuclide densities with the deviation between their calculated and experimental values. The goal is to obtain quantitative uncertainty data which can be accounted for in a validation procedure. We use the Monte Carlo sampling approach, i.e. repeating the model calculation using statistically varied sets of the uncertain input parameters and analyzing the distributions of the result values statistically. BWR depletion calculations are especially demanding due to the increased complexity and heterogeneity compared to pressurized water reactors (PWR): extensively variable enrichments, complex FA geometries, partial length FRs, strong axially varying moderator density and the common use of gadolinium as burnable absorber in some of the FRs. However, the precise and correct calculation of BWR-depletion is extremely important in view of a possible application in burnup credit for BWR FAs. Therein credit is taken for the reduced reactivity of spent fuel due to the depletion of {sup 235}U for transport and intermediate or final storage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Climate Sensitivity and the Direct Effect of Carbon Dioxide in a Limited-Area Cloud-Resolving Model

Even in a small domain, it can be prohibitively expensive to run cloud-resolving greenhouse gas warming experiments due to the long equilibration time. Here, a technique is introduced that reduces the computational cost of these experiments by an order of magnitude: instead of fixing the carbon dioxide concentration and equilibrating the sea surface temperature (SST), this technique fixes the SST and equilibrates the carbon dioxide concentration. Using this approach in a cloud-resolving model of radiative–convective equilibrium (RCE), the equilibrated SST is obtained as a continuous function of carbon dioxide concentrations spanning 1 ppmv to nearly 10 000 ppmv, revealing a dramatic increase in equilibrium climate sensitivity (ECS) at higher temperatures. This increase in ECS is due to both an increase in forcing and a decrease in the feedback parameter. In addition, the technique is used to obtain the direct effects of carbon dioxide (i.e., the rapid adjustments) over a wide range of SSTs. Overall, the direct effect of carbon dioxide offsets a quarter of the increase in precipitation from warming, reduces the shallow cloud fraction by a small amount, and has no impact on convective available potential energy (CAPE).

Romps, David M.↗