Simulator study of a turn procedure for reducing airspace requirements for supersonic transports
Computer simulation study of turn procedure for reducing airspace requirements for supersonic transports
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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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Simulation and analysis of a geopotential research mission
Computer simulations were performed for a Geopotential Research Mission (GRM) to enable the study of the gravitational sensitivity of the range rate measurements between the two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulations were conducted with two satellites in near circular, frozen orbits at 160 km altitudes separated by 300 km. High precision numerical integration of the polar orbits were used with a gravitational field complete to degree and order 360. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The results presented cover the most recent simulation, S8703, and includes a summary of the numerical integration of the simulated trajectories, a summary of the requirements to compute nominal reference trajectories to meet the initial orbit determination requirements for the recovery of the geopotential, an analysis of the nature of the one way integrated Doppler measurements associated with the simulation, and a discussion of the data set to be made available.
Schutz, B. E.↗
Computer program to simulate Raman scattering
A computer program is described for simulating the vibration-rotation and pure rotational spectrum of a combustion system consisting of various diatomic molecules and CO2 as a function of temperature and number density. Two kinds of spectra are generated: a pure rotational spectrum for any mixture of diatomic and linear triatomic molecules, and a vibrational spectrum for diatomic molecules. The program is designed to accept independent rotational and vibrational temperatures for each molecule, as well as number densities.
Zilles, B.↗
Quantum approximate optimization of the long-range Ising model with a trapped-ion quantum simulator
Quantum computers and simulators may offer significant advantages over their classical counterparts, providing insights into quantum many-body systems and possibly improving performance for solving exponentially hard problems, such as optimization and satisfiability. Here, we report the implementation of a low-depth Quantum Approximate Optimization Algorithm (QAOA) using an analog quantum simulator. We estimate the ground-state energy of the Transverse Field Ising Model with long-range interactions with tunable range, and we optimize the corresponding combinatorial classical problem by sampling the QAOA output with high-fidelity, single-shot, individual qubit measurements. We execute the algorithm with both an exhaustive search and closed-loop optimization of the variational parameters, approximating the ground-state energy with up to 40 trapped-ion qubits. We benchmark the experiment with bootstrapping heuristic methods scaling polynomially with the system size. We observe, in agreement with numerics, that the QAOA performance does not degrade significantly as we scale up the system size and that the runtime is approximately independent from the number of qubits. We finally give a comprehensive analysis of the errors occurring in our system, a crucial step in the path forward toward the application of the QAOA to more general problem instances.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Geochemical Reaction Mechanism Discovery from Molecular Simulation
Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile, and robust. In this review, a rationale for how molecular simulation can help build better geochemical kinetics models is first given. We summarize some common methods that geochemists use to simulate reaction mechanisms, specifically classical molecular dynamics and quantum chemical methods and discuss their strengths and weaknesses. Useful tools such as umbrella sampling and metadynamics that enable one to explore reactions are discussed. Several case studies wherein geochemists have used these tools to understand reaction mechanisms are presented, including water exchange and sorption on aqueous species and mineral surfaces, surface charging, crystal growth and dissolution, and electron transfer. The impact that molecular simulation has had on our understanding of geochemical reactivity are highlighted in each case. In the future, it is anticipated that molecular simulation of geochemical reaction mechanisms will become more commonplace as a tool to validate and interpret experimental data, and provide a check on the plausibility of geochemical kinetic models.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A numerical simulation of auroral ionospheric electrodynamics
A computer simulation of auroral ionospheric electrodynamics in the altitude range 80 to 250 km has been developed. The routine will either simulate typical electron precipitation profiles or accept observed data. Using a model background ionosphere, ion production rates are calculated from which equilibrium electron densities and the Hall and Pedersen conductivities may be determined. With the specification of suitable boundary conditions, the entire three-dimensional current system and electric field may be calculated within the simulation region. The results of the application of the routine to a typical inverted-V precipitation profile are demonstrated. The routine is used to explore the observed anticorrelation between electric field magnitude and peak energy in the precipitating electron spectrum of an auroral arc.
Mallinckrodt, A. J.↗
Combining Novel Simulation Methods and Nucleation Theory to Uncover the Secrets of Gas Hydrates
Conventional computer simulation methods fail for some of the most important problems. With the design and application of innovative algorithms, this project achieved a breakthrough for the case of systems undergoing first-order phase transitions. We gave a complete simulation protocol based upon a well optimized version of our "generalized replica exchange method". The transition of primary interest was gas hydrate formation, a process of significance for climate science and natural gas retrieval. Since hydrates consist of guest molecules in the cages of a water matrix, β ice, the freezing and melting of water was also studied. New information was uncovered about the transition pathways and thermodynamics. Some highlights are 1. the finding that in a very dilute solution without deep supercooling, representative of real-world conditions and very challenging to conventional algorithms, methane can act as a catalyst to drive the formation of large amounts of β ice with empty cages as metastable intermediates, which might be filled by additional methane in a mechanism for hydrate formation, and 2. illumination of the role of metastable cubic ice in water freezing, with determination of the surface tensions of the cubic, hexagonal, and β ices, and the free energy difference of cubic vs hexagonal ice. Work was begun on lipid systems, bilayers and nanoreactors promising for energy-related photoreductions, and targets for future research. Our methods yielded what is arguably the most complete description of the composite lipid/water phases and the transition pathways among them.
36 MATERIALS SCIENCE↗
Hierarchical optimization for neutron scattering problems
We present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Simulating Microbial Community Patterning Using Biocellion
Mathematical modeling and computer simulation are important tools for understanding complex interactions between cells and their biotic and abiotic environment: similarities and differences between modeled and observed behavior provide the basis for hypothesis forma- tion. Momeni et al. [5] investigated pattern formation in communities of yeast strains engaging in different types of ecological interactions, comparing the predictions of mathematical modeling and simulation to actual patterns observed in wet-lab experiments. However, simu- lations of millions of cells in a three-dimensional community are ex- tremely time-consuming. One simulation run in MATLAB may take a week or longer, inhibiting exploration of the vast space of parameter combinations and assumptions. Improving the speed, scale, and accu- racy of such simulations facilitates hypothesis formation and expedites discovery. Biocellion is a high performance software framework for ac- celerating discrete agent-based simulation of biological systems with millions to trillions of cells. Simulations of comparable scale and accu- racy to those taking a week of computer time using MATLAB require just hours using Biocellion on a multicore workstation. Biocellion fur- ther accelerates large scale, high resolution simulations using cluster computers by partitioning the work to run on multiple compute nodes. Biocellion targets computational biologists who have mathematical modeling backgrounds and basic C++ programming skills. This chap- ter describes the necessary steps to adapt the original Momeni et al.'s model to the Biocellion framework as a case study.
metabolic interaction↗
Simulation and visualization of face seal motion stability by means of computer generated movies
A computer aided design method for mechanical face seals is described. Based on computer simulation, the actual motion of the flexibly mounted element of the seal can be visualized. This is achieved by solving the equations of motion of this element, calculating the displacements in its various degrees of freedom vs. time, and displaying the transient behavior in the form of a motion picture. Incorporating such a method in the design phase allows one to detect instabilities and to correct undesirable behavior of the seal. A theoretical background is presented. Details of the motion display technique are described, and the usefulness of the method is demonstrated by an example of a noncontacting conical face seal.
Etsion, I.↗
Simulation and visualization of face seal motion stability by means of computer generated movies
A computer aided design method for mechanical face seals is described. Based on computer simulation, the actual motion of the flexibly mounted element of the seal can be visualized. This is achieved by solving the equations of motion of this element, calculating the displacements in its various degrees of freedom vs. time, and displaying the transient behavior in the form of a motion picture. Incorporating such a method in the design phase allows one to detect instabilities and to correct undesirable behavior of the seal. A theoretical background is presented. Details of the motion display technique are described, and the usefulness of the method is demonstrated by an example of a noncontacting conical face seal.
Etsion, I.↗
Ocean Energy Sandia TEAMER WEC Simulation Results
Computational fluid simulations for wave energy converters and supporting materials from Ocean Energy's WEC Buoy TEAMER project in collaboration with Sandia National Laboratories. Each file includes images and video of simulation along with the simulation files for the case. The videos and images include air and water simulations of the buoy in 2D and 3D views. Data spreadsheets of the simulation outputs are also included in the files. The data are represented as different cases in which the wave height(Hs) and peak period(Tp) were different.
16 TIDAL AND WAVE POWER↗
Approach and landing simulator for Space Shuttle Orbiter touchdown conditions
This study describes a computer simulation that provides an accurate calculation of the touchdown conditions. The program is small enough to operate on a personal computer. The program simulates the Orbiter trajectory from an altitude of 10,000 ft to the earth's surface. It assumes the Orbiter files close to its reference altitude profile, with negligible crosswind effects. Flight data have proven both assumption to be valid. By incorporating these assumptions with the Shuttle guidance logic, a quick approximation can be made of the touchdown speed and downrange distance to an accuracy within 400 ft of the mainframe prediction.
Walyus, Keith D.↗
Machine-Learning Accelerated Studies of Materials with High Performance and Edge Computing
In the studies of materials, experimental measurements often serve as the reference to verify physics theory and modeling; while theory and modeling provide a fundamental understanding of the physics and principles behind. However, the interactions and cross validation between them have long been a challenge even to-date. Not only that inferring a physics model from experimental data is itself a difficult inverse problem, another major challenge is the orders-of-magnitude longer wall-clock time required to carry out high-fidelity computer modeling to match the timescale of experiments. We envisage that by combining high performance computing, data science, and edge computing technology, the current predicament can be alleviated, and a new paradigm of data-driven physics research will open up. For example, we can accelerate computer simulations by first performing the large-scale modeling on high performance computers and train a machine-learned surrogate model. This computationally inexpensive surrogate model can then be transferred to the computing units residing closely to the experimental facilities to perform high-fidelity simulations at a much higher throughout. The model will also be more amenable to analyzing and validating experimental observations in comparable time scales at a much lower computational cost. Further integration of these accelerated computer simulations with an outer machine learning loop can also inform and direct future experiments, while making the inverse problem of physics model inference more tractable. We will demonstrate a proof-of-concept by using a quantum Monte Carlo application, Dynamical Cluster Approximation (DCA++), to machine-learn a surrogate model and accelerate the study of quantum correlated materials.
Li, Ying Wai↗
Simulation and analysis of a geopotential research mission
A computer simulation was performed for a Geopotential Research Mission (GRM) to enable study of the gravitational sensitivity of the range/rate measurement between two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulation, identified as SGRM 8511, was conducted with two satellites in near circular, frozen orbits at 160 km altitude and separated by 300 km. High precision numerical integration of the polar orbits was used with a gravitational field complete to degree and order 180 coefficients and to degree 300 in orders 0 to 10. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The characteristics of the simulation and the nature of the results are described.
Schutz, B. E.↗
Deconvoluting the benefits of porosity distribution in layered electrodes on the electrochemical performance of Li-ion batteries
Thick Lithium Ion Battery (LIB) electrodes suffer from poor rate capability and high ionic impedance due to their thickness and mesostructure. Therefore, optimizing thick electrode architectures becomes crucial. In this work, we report a systematic assessment of the ionic resistance in heterogeneous porous electrodes through the combination of computational simulations using a 4D-resolved model and experimental measurements. The first part of the study is devoted to a general assessment of Electrochemical Impedance Spectroscopy (EIS) spectra, mapping the impact of ionic and electronic resistances on the overall impedances of uncalendered and calendered LiNi 1/3 Mn 1/3 Co 1/3 O 2 , LiFePO 4 and graphite electrodes. In the second part, in silico-generated electrodes with different porosities are used in computational EIS simulations to analyze the impact of the electrode porosity on the ionic impedance. As expected, the results show that a lower porosity leads to a higher ionic impedance because of a higher electrode tortuosity factor. Furthermore, in silico-generated electrodes with different porosities were stacked and assembled to create heterogeneities of porosity along the thickness, and used in computational EIS and galvanostatic discharge simulations. The computational results show that the porosity heterogeneity along the electrode thickness has a significant effect on the ionic impedance and capacity of the electrode. The electrode architecture with progressively decreasing porosity from separator to current collector shows the highest performance, a trend validated by our in house experimental EIS and galvanostatic discharge also reported in this manuscript. Overall, we conclude that the ionic resistance in a thick electrode can be effectively reduced through proper tuning of the porosity heterogeneity. The proposed heterogeneous electrode architectures presented here could enormously help building efficient thick electrodes for LIBs.
25 ENERGY STORAGE↗
Unidentified landmark navigation.
Unidentified landmark navigation from orbiting vehicle by computer simulation, noting instrumentation accuracies
COMPUTER SIMULATION↗