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Computer based teaching has become common place as the demand for specialists continues to increase in view of continuously evolving remote sensing technologies.
A non-reacting experiment is described in which data has been acquired for the validation of CFD codes used to design high-speed air-breathing engines. A coaxial jet-nozzle has been designed to produce pressure-matched exit flows of Mach 1.8 at 1 atm in both a center jet of argon and a coflow jet of air, creating a supersonic, incompressible mixing layer. The flowfield was surveyed using total temperature, gas composition, and Pitot probes. The data set was compared to CFD code predictions made using Vulcan, a structured grid Navier-Stokes code, as well as to data from a previous experiment in which a He-O2 mixture was used instead of argon in the center jet of the same coaxial jet assembly. Comparison of experimental data from the argon flowfield and its computational prediction shows that the CFD produces an accurate solution for most of the measured flowfield. However, the CFD prediction deviates from the experimental data in the region downstream of x/D = 4, underpredicting the mixing-layer growth rate.
Boron carbide ( B 4 C ) is of both fundamental scientific and practical interest due to its structural complexity and how it changes upon compression, as well as its many industrial uses and potential for use in inertial confinement fusion (ICF) and high-energy density physics experiments. Here, we report the results of a comprehensive computational study of the equation of state (EOS) of B 4 C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B 4 C over a broad range of temperatures ( ~ 6 × 10 3 – 5 × 10 8 K) and densities (0.025–50 g / cm 3 ). We assess that the largest discrepancies between theoretical predictions are ≲ 5 % near the compression maximum at 1– 2 × 10 6 K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are ~ 18 % and occur at temperatures between 6 × 10 3 – 2 × 10 5 K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. To account for potential differences in the ion thermal term, we have developed three new equation-of-state models that are consistent with theoretical calculations and experiment. We apply these new models to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies.
This paper compares computational and experimental data from the Aeroelastic Prediction Workshop (AePW) held in April 2012. This workshop was designed as a series of technical interchange meetings to assess the state of the art of computational methods for predicting unsteady flowfields and static and dynamic aeroelastic response. The goals are to provide an impartial forum to evaluate the effectiveness of existing computer codes and modeling techniques to simulate aeroelastic problems and to identify computational and experimental areas needing additional research and development. Three subject configurations were chosen from existing wind-tunnel data sets where there is pertinent experimental data available for comparison. Participant researchers analyzed one or more of the subject configurations, and results from all of these computations were compared at the workshop.
Electrocatalysis is at the heart of a broad range of physicochemical applications that play an important role in the present and future of a sustainable economy. Among the myriad of different electrocatalysts used in this field, nanomaterials are of ubiquitous importance. An increased surface area/volume ratio compared to bulk makes nanoscale catalysts the preferred choice to perform electrocatalytic reactions. Bragg coherent diffraction imaging (BCDI) was introduced in 2006 and since has been applied to obtain 3D images of crystalline nanomaterials. BCDI provides information about the displacement field, which is directly related to strain. Lattice strain in the catalysts impacts their electronic configuration and, consequently, their binding energy with reaction intermediates. Even though there have been significant improvements since its birth, the fact that the experiments can only be performed at synchrotron facilities and its relatively low resolution to date (~10 nm spatial resolution) have prevented the popularization of this technique. Herein, we will briefly describe the fundamentals of the technique, including the electrocatalysis relevant information that we can extract from it. Subsequently, we review some of the computational experiments that complement the BCDI data for enhanced information extraction and improved understanding of the underlying nanoscale electrocatalytic processes. We next highlight success stories of BCDI applied to different electrochemical systems and in heterogeneous catalysis to show how the technique can contribute to future studies in electrocatalysis. Finally, we outline current challenges in spatiotemporal resolution limits of BCDI and provide our perspectives on recent developments in synchrotron facilities as well as the role of machine learning and artificial intelligence in addressing them.
The past few years have seen tremendous advances in our understanding of strongly interacting quantum systems. By combining progress in theoretical concepts and methods with algorithmic advances, computational methods have shed new light on key open questions in the physics of quantum matter, both for materials with strong electronic correlations and for interacting quantum gases. At the same time, new materials and new techniques have greatly increased the range of experimental information available. This Aspen Winter Conference will bring leading theorists with expertise in a broad range of computational methods together with experimentalists to discuss the potential of new methods, the accomplishments of existing methods and opportunities for future experiment/ theory collaboration. The meeting will focus on a broad set of physics questions of current interest in the field, for which computational methods and experiments have brought or have the potential to bring new insights.
Three dimensional solutions of a single expansion ramp nozzle are computed with the existing PARC computer code by solving the full Navier-Stokes equations. The computations are performed to simulate the non-axisymmetric nozzle flowfield in both the internal/external expansion regions and the exhaust plume in a quiescent ambient environment. Two different configurations of the nozzle at a pressure ratio NPR = 10 are examined. Numerical results of laminar flows are presented, and the wall pressure distributions are compared with the experimental data.
A clear-sky flux computation method is described which is representative of the Earth Radiation Budget Experiment data processing, while at the same time being enough straightforward for implementation in a general circulation model (GCM). The method is a hybrid version of Cess and Potter (1987) Method I and Method II clear-sky top-of-the-atmosphere flux computations for GCMs. The procedure is demonstrated using the ECMWF GCM.
Numerical simulations in which the various physical and chemical processes can be independently controlled can significantly advance our understanding of the structure, stability, dynamics and extinction of flames. Therefore, our approach has been to use detailed time-dependent, multidimensional, multispecies numerical models to perform carefully designed computational experiments of flames on Earth and in microgravity environments. Some of these computational experiments are complementary to physical experiments performed under the Microgravity Program while others provide a fundamental understanding that cannot be obtained from physical experiments alone. In this report, we provide a brief summary of our recent research highlighting the contributions since the previous microgravity combustion workshop. There are a number of mechanisms that can cause flame instabilities and result in the formation of dynamic multidimensional structures. In the past, we have used numerical simulations to show that it is the thermo-diffusive instability rather than an instability due to preferential diffusion that is the dominant mechanism for the formation of cellular flames in lean hydrogen-air mixtures. Other studies have explored the role of gravity on flame dynamics and extinguishment, multi-step kinetics and radiative losses on flame instabilities in rich hydrogen-air flames, and heat losses on burner-stabilized flames in microgravity. The recent emphasis of our work has been on exploring flame-vortex interactions and further investigating the structure and dynamics of lean hydrogen-air flames in microgravity. These topics are briefly discussed after a brief discussion of our computational approach for solving these problems.
Three-dimensional solutions of a single expansion ramp nozzle are computed with the existing PARC computer code by solving the full Navier-Stokes equations. The computations are performed to simulate the non-axisymmetric nozzle flowfield in both the internal/external expansion regions and the exhaust plume in a quiescent ambient environment. Two different configurations of the nozzle at a pressure ratio NPR = 10 are examined. Numerical results of laminar flows are presented, and the wall pressure distributions are compared with the experimental data.
Computational techniques for simulating turbulent flows were explored, together with the results of experimental investigations. Particular attention was devoted to the possibility of defining a universal closure model, applicable for all turbulence situations; however, conclusions were drawn that zonal models, describing localized structures, were the most promising techniques to date. The taxonomy of turbulent flows was summarized, as were algebraic, differential, integral, and partial differential methods for numerical depiction of turbulent flows. Numerous comparisons of theoretically predicted and experimentally obtained data for wall pressure distributions, velocity profiles, turbulent kinetic energy profiles, Reynolds shear stress profiles, and flows around transonic airfoils were presented. Simplifying techniques for reducing the necessary computational time for modeling complex flowfields were surveyed, together with the industrial requirements and applications of computational fluid dynamics techniques.
Between August 1975 and March 1976, two NASA projects with geographically separated participants used a computer-conferencing system developed by the Institute for the Future for portions of their work. Monthly usage statistics for the system were collected in order to examine the group and individual participation figures for all conferences. The conference transcripts were analysed to derive observations about the use of the medium. In addition to the results of these analyses, the attitudes of users and the major components of the costs of computer conferencing are discussed.
In the late 1990s a number of researchers noticed that networks in biology, sociology, and telecommunications exhibited similar characteristics unlike standard random networks. In particular, they found that the cummulative degree distributions of these graphs followed a power law rather than a binomial distribution and that their clustering coefficients tended to a nonzero constant as the number of nodes, n, became large rather than O(1/n). Moreover, these networks shared an important property with traditional random graphs as n becomes large the average shortest path length scales with log n. This latter property has been coined the small-world property. When taken together these three properties small-world, power law, and constant clustering coefficient describe what are now most commonly referred to as scale-free networks. Since 1997 at least six books and over 400 articles have been written about scale-free networks. In this manuscript an overview of the salient characteristics of scale-free networks. Computational experience will be provided for two mechanisms that grow (dynamic) scale-free graphs. Additional computational experience will be given for constructing (static) scale-free graphs via a tabu search optimization approach. Finally, a discussion of potential applications to general aviation networks is given.
The software allows for queueing and dispatch of tasks of small, varied, or uncertain runtimes across multiple HPC jobs, resources, and other computing systems. The software was designed to allow scientists to enqueue, run, and accumulate results from computational experiments in an efficient, manageable manner. For example, the software can be used to enqueue many small computational experiments and run them using several long-running multi-node HPC jobs that may or may not run simultaneously.
Experiment computer application software (ECAS) display design and command usage guidelines were developed, which if followed by spacelab experiments, would standardize methods and techniques for data presentation and commanding via ECAS. These guidelines would provide some commonality among experiments which would enhance crew training and flight operations. The guidelines are applicable to all onboard experiment displays, whether allocated by ECAS or a dedicated experiment processor. A brief description of the spacelab data display system characteristics and of the services provided by the experiment computer operating system is included. Guidelines concerning data presentation and layout of alphanumeric and graphic information are presented along with guidelines concerning keyboard commanding and command feedback.
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.
A systematic study to understand the spectral variation of a high power microwave pulse propagating in a self-generated plasma is carried out. It includes the theoretical formulation, experimental demonstration, and computer simulations and computer experiments. The experiment of pulse propagation is conducted in a vacuum chamber filled with dry air (approximately 0.2 torr); the chamber is made of a 2 ft. cube of Plexiglas. A rectangular microwave pulse (1 microsec pulse width and 3.27 GHz carrier frequency) is fed into the cube through an S band microwave horn placed at one side of the chamber. A second S-band horn placed at the opposite side of the chamber is used to receive the transmitted pulse. The spectra of the incident pulse and transmitted pulse are then compared. As the power of the incident pulse is only slightly (less than 15%) above the breakdown threshold power of the background air, the peak of the spectrum of the transmitted pulse is upshifted from the carrier frequency 3.27 GHz of the incident pulse. However, as the power of the incident pulse exceeds the breakdown threshold power of the background air by 30%, a different phenomenon appears. The spectrum of the transmitted pulse begins to have two peaks. One is upshifted and the other one downshifted from the single peak location of the incident pulse. The amount of frequency downshift is comparable to that of the upshifted frequency. A theoretical model describing the experiment of pulse propagation in a self-generated plasma is developed. There are excellent agreements between the experimental results and computer simulations based on this theoretical model, which is also used to further carry out computer experiments identifying the role of plasma introduced wave loss on the result of frequency downshift phenomenon.
We study two-phase liquid–liquid flow patterns in a 500 μm capillary microchannel for four biphasic systems: ethyl acetate/water, 2-pentanol/water, methyl isobutyl ketone/water, and heptane/water. Flow visualization experiments using laser induced fluorescence (LIF) reveal a total of 7 different flow patterns for all solvent pairs, namely slug flow, droplet flow, slug-droplet flow, parallel, annular, dispersed, and irregular flow. A map of different flow patterns was built to delineate the origin of their formation. We find conventional dimensionless groups are insufficient to uniquely identify the flow patterns. Computational fluid dynamics (CFD) modeling in OpenFOAM shows agreement with the experimental flow patterns for most of the two-phase flows. Principal component analysis reduces the dimensionality of potential descriptors of flow patterns and, unlike prior work using two dimensionless numbers, determines six important features that describe >95% of the variance of the experimental flow patterns. These include the total flow rate, the flow rate ratio between the two phases, the capillary and Ohnesorge numbers of the aqueous phase, and the Weber number and velocity of the organic phase. Lastly, we build a decision-tree model to further regress the data and identify the critical features and demonstrate an accuracy in predicting the flow patterns of up to 93%.