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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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At least 505 records · Page 28

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DOE OSTI2021

Modeling and Simulation of Power-Electronic Inverters in Analog Electronic Circuit Simulators

This paper demonstrates how equivalent-circuit representations of grid-following power-electronic inverters can be realized within a SPICE-based development environment using common circuit components and VerilogA code. This facilitates computationally lean simulations of inverter networks leveraging the strengths of SPICE in large-scale simulations. We validate the approach with time-domain simulations for a modified version of the IEEE standard 118-bus system modeled in Virtuoso (a SPICE-based solver). Simulation results are compared-focusing on accuracy and computation speed-with results from a commonly used power-electronics simulation package. We note a significant decrease in simulation time with comparable signal resolution when simulating the network in SPICE.

Billmeyer, Ryan↗

DOE OSTI2020

ddcMD.os

ddcMD is a general purpose molecular dynamics (MD) code that supports MPI parallelism. MD codes are used for simulation of particles systems and capture all the many-body effects of the underlying particle potential that defines the physical system. Though MD can be used to model systems from the subatomic to astrological length scales ddcMD is mainly focused on the atomic scale length scale, In this release of ddcMD the support will be mainly for systems using the coarse-grain Martini potential, a particle potential for biological systems.

Glosli, JamesN↗

DOE OSTI2023

PFLOTRAN 5

PFLOTRAN leverages massively parallel, high performance computing to simulate large-scale non-isothermal multiphase flow, multicomponent reactive transport and electrical resistivity tomography (ERT) problems in the subsurface environment. Researchers have employed PFLOTRAN to simulate these Earth system processes on leadership class supercomputers for over two decades. The code is designed to predict the future estate of environmental systems and better inform stakeholders in the regulatory decision making process (e.g., fate of contaminants, long-term stewardship for nuclear waste, impact of climate change, etc.). A diverse team of scientists oversees PFLOTRAN development and maintenance under an open-source licensing agreement and manages contributions from an international community of researchers.

Hammond, Glenn↗

NASA NTRS1992

Graphical interface between the CIRSSE testbed and CimStation software with MCS/CTOS

This research is concerned with developing a graphical simulation of the testbed at the Center for Intelligent Robotic Systems for Space Exploration (CIRSSE) and the interface which allows for communication between the two. Such an interface is useful in telerobotic operations, and as a functional interaction tool for testbed users. Creating a simulated model of a real world system, generates inevitable calibration discrepancies between them. This thesis gives a brief overview of the work done to date in the area of workcell representation and communication, describes the development of the CIRSSE interface, and gives a direction for future work in the area of system calibration. The CimStation software used for development of this interface, is a highly versatile robotic workcell simulation package which has been programmed for this application with a scale graphical model of the testbed, and supporting interface menu code. A need for this tool has been identified for the reasons of path previewing, as a window on teleoperation and for calibration of simulated vs. real world models. The interface allows information (i.e., joint angles) generated by CimStation to be sent as motion goal positions to the testbed robots. An option of the interface has been established such that joint angle information generated by supporting testbed algorithms (i.e., TG, collision avoidance) can be piped through CimStation as a visual preview of the path.

Hron, Anna B.↗

NASA NTRS1998

A Computational Chemistry Database for Semiconductor Processing

The concept of 'virtual reactor' or 'virtual prototyping' has received much attention recently in the semiconductor industry. Commercial codes to simulate thermal CVD and plasma processes have become available to aid in equipment and process design efforts, The virtual prototyping effort would go nowhere if codes do not come with a reliable database of chemical and physical properties of gases involved in semiconductor processing. Commercial code vendors have no capabilities to generate such a database, rather leave the task to the user of finding whatever is needed. While individual investigations of interesting chemical systems continue at Universities, there has not been any large scale effort to create a database. In this presentation, we outline our efforts in this area. Our effort focuses on the following five areas: 1. Thermal CVD reaction mechanism and rate constants. 2. Thermochemical properties. 3. Transport properties.4. Electron-molecule collision cross sections. and 5. Gas-surface interactions.

Jaffe, R.↗

DOE OSTI2020

Parallel algorithms for hyperdynamics and local hyperdynamics

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Variational Simulation of the Lipkin-Meshkov-Glick Model on a Neutral Atom Quantum Computer

We simulate the Lipkin-Meshkov-Glick model using the variational-quantum-eigensolver algorithm on a neutral atom quantum computer. We test the ground-state energy of spin systems with up to 15 spins. Two different encoding schemes are used: an individual spin encoding where each spin is represented by one qubit, and an efficient Gray code encoding scheme that only requires a number of qubits that scales with the logarithm of the number of spins. This more efficient encoding, together with zero-noise extrapolation techniques, is shown to improve the fidelity of the simulated energies with respect to exact solutions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

High-performance computing in water resources hydrodynamics

In this work, we present a vision of future water resources hydrodynamics codes that can fully utilize the strengths of modern high-performance computing. The advances to computing power, formerly driven by the improvement of central processing unit processors, now focus on parallel computing and, in particular, the use of graphics processing units (GPUs). However, this shift to a parallel framework requires refactoring the code to make efficient use of the data as well as changing even the nature of the algorithm that solves the system of equations. These concepts along with other features such as the precision for the computations, dry regions management, and input/output data are analyzed in this paper. A 2D multi-GPU flood code applied to a large-scale test case is used to corroborate our statements and ascertain the new challenges for the next-generation parallel water resources codes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Plasma Surface Interactions: Predicting the Performance and Impact of Dynamic PFC Surfaces

The objective of this project is to develop, and integrate, high-performance simulation tools capable of predicting plasma-facing component (PFC) operating lifetime and the impact of the evolving surface morphology of tungsten-based PFCs on plasma contamination, including the dynamic recycling of fuel species and tritium retention, in future magnetic fusion devices. Establishing a fundamental physical understanding and developing predictive capabilities of plasma-surface interactions (PSI) requires simultaneously addressing complex and diverse physics occurring over a wide range of length (Angstroms to meters) and time (femtoseconds to years) scales, as well as integrating extensive physical processes across the plasma–surface interface. This requires development of not only detailed physics models and computational strategies at each scale, but also algorithms and methods to couple them effectively in a way that can be robustly validated. Deploying these tools requires the continued development and coupling of leadership-scale computational codes to describe the boundary plasma and the evolving PFC surface, as well as a host of simulations that bridge disparate scales to address complex physical and computational issues at the plasma–surface interface in multi-component materials systems for magnetic fusion energy development beyond ITER.

36 MATERIALS SCIENCE↗

NASA NTRS1999

An Efficient Objective Analysis System for Parallel Computers

A new atmospheric objective analysis system designed for parallel computers will be described. The system can produce a global analysis (on a 1 X 1 lat-lon grid with 18 levels of heights and winds and 10 levels of moisture) using 120,000 observations in 17 minutes on 32 CPUs (SGI Origin 2000). No special parallel code is needed (e.g. MPI or multitasking) and the 32 CPUs do not have to be on the same platform. The system is totally portable and can run on several different architectures at once. In addition, the system can easily scale up to 100 or more CPUS. This will allow for much higher resolution and significant increases in input data. The system scales linearly as the number of observations and the number of grid points. The cost overhead in going from 1 to 32 CPUs is 18%. In addition, the analysis results are identical regardless of the number of processors used. This system has all the characteristics of optimal interpolation, combining detailed instrument and first guess error statistics to produce the best estimate of the atmospheric state. Static tests with a 2 X 2.5 resolution version of this system showed it's analysis increments are comparable to the latest NASA operational system including maintenance of mass-wind balance. Results from several months of cycling test in the Goddard EOS Data Assimilation System (GEOS DAS) show this new analysis retains the same level of agreement between the first guess and observations (O-F statistics) as the current operational system.

Stobie, J.↗

NASA NTRS1999

An Efficient Objective Analysis System for Parallel Computers

A new objective analysis system designed for parallel computers will be described. The system can produce a global analysis (on a 2 x 2.5 lat-lon grid with 20 levels of heights and winds and 10 levels of moisture) using 120,000 observations in less than 3 minutes on 32 CPUs (SGI Origin 2000). No special parallel code is needed (e.g. MPI or multitasking) and the 32 CPUs do not have to be on the same platform. The system Ls totally portable and can run on -several different architectures at once. In addition, the system can easily scale up to 100 or more CPUS. This will allow for much higher resolution and significant increases in input data. The system scales linearly as the number of observations and the number of grid points. The cost overhead in going from I to 32 CPus is 18%. in addition, the analysis results are identical regardless of the number of processors used. T'his system has all the characteristics of optimal interpolation, combining detailed instrument and first guess error statistics to produce the best estimate of the atmospheric state. It also includes a new quality control (buddy check) system. Static tests with the system showed it's analysis increments are comparable to the latest NASA operational system including maintenance of mass-wind balance. Results from a 2-month cycling test in the Goddard EOS Data Assimilation System (GEOS DAS) show this new analysis retains the same level of agreement between the first guess and observations (0-F statistics) throughout the entire two months.

Stobie, James G.↗

NASA NTRS2007

Mapped Landmark Algorithm for Precision Landing

A report discusses a computer vision algorithm for position estimation to enable precision landing during planetary descent. The Descent Image Motion Estimation System for the Mars Exploration Rovers has been used as a starting point for creating code for precision, terrain-relative navigation during planetary landing. The algorithm is designed to be general because it handles images taken at different scales and resolutions relative to the map, and can produce mapped landmark matches for any planetary terrain of sufficient texture. These matches provide a measurement of horizontal position relative to a known landing site specified on the surface map. Multiple mapped landmarks generated per image allow for automatic detection and elimination of bad matches. Attitude and position can be generated from each image; this image-based attitude measurement can be used by the onboard navigation filter to improve the attitude estimate, which will improve the position estimates. The algorithm uses normalized correlation of grayscale images, producing precise, sub-pixel images. The algorithm has been broken into two sub-algorithms: (1) FFT Map Matching (see figure), which matches a single large template by correlation in the frequency domain, and (2) Mapped Landmark Refinement, which matches many small templates by correlation in the spatial domain. Each relies on feature selection, the homography transform, and 3D image correlation. The algorithm is implemented in C++ and is rated at Technology Readiness Level (TRL) 4.

Johnson, Andrew↗

NASA NTRSDate not supplied

Simulation of etch pit formation through active sites in carbon fiber micro-structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation as a result of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gasses such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRSDate not supplied

Simulation of Etch Pit Formation in DSMC Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRSDate not supplied

DSMC Simulation of Etch Pit Formation Through Active Sites in Carbon Fiber Micro-Structures

DSMC↗

NASA NTRS2016

Perceived Noise Analysis for Offset Jets Applied to Commercial Supersonic Aircraft

A systems analysis was performed with experimental jet noise data, engine/aircraft performance codes and aircraft noise prediction codes to assess takeoff noise levels and mission range for conceptual supersonic commercial aircraft. A parametric study was done to identify viable engine cycles that meet NASAs N+2 goals for noise and performance. Model scale data from offset jets was used as input to the aircraft noise prediction code to determine the expected sound levels for the lateral certification point where jet noise dominates over all other noise sources. The noise predictions were used to determine the optimal orientation of the offset nozzles to minimize the noise at the lateral microphone location. An alternative takeoff procedure called programmed lapse rate was evaluated for noise reduction benefits. Results show there are two types of engines that provide acceptable range performance; one is a standard mixed-flow turbofan with a single-stage fan, and the other is a three-stream variable-cycle engine with a multi-stage fan. The engine with a single-stage fan has a lower specific thrust and is 8 to 10 EPNdB quieter for takeoff. Offset nozzles reduce the noise directed toward the thicker side of the outer flow stream, but have less benefit as the core nozzle pressure ratio is reduced and the bypass-to-core area ratio increases. At the systems level for a three-engine N+2 aircraft with full throttle takeoff, there is a 1.4 EPNdB margin to Chapter 3 noise regulations predicted for the lateral certification point (assuming jet noise dominates). With a 10 reduction in thrust just after takeoff rotation, the margin increases to 5.5 EPNdB. Margins to Chapter 4 and Chapter 14 levels will depend on the cumulative split between the three certification points, but it appears that low specific thrust engines with a 10 reduction in thrust (programmed lapse rate) can come close to meeting Chapter 14 noise levels. Further noise reduction is possible with additional reduction in takeoff thrust using programmed lapse rate, but studies are needed to investigate the practical limits for safety and takeoff regulations.

Turbofans↗

NASA NTRS2019

Perceived Noise Analysis for Offset Jets Applied to Commercial Supersonic Aircraft

A systems analysis was performed with experimental jet noise data, engineaircraft performance codes and aircraft noise prediction codes to assess takeoff noise levels and mission range for conceptual supersonic commercial aircraft. A parametric study was done to identify viable engine cycles that meet NASAs N+2 goals for noise and performance. Model scale data from offset jets was used as input to the aircraft noise prediction code to determine the expected sound levels for the lateral certification point where jet noise dominates over all other noise sources. The noise predictions were used to determine the optimal orientation of the offset nozzles to minimize the noise at the lateral microphone location. An alternative takeoff procedure called programmed lapse rate was evaluated for noise reduction benefits. Results show there are two types of engines that provide acceptable range performance; one is a standard mixed-flow turbofan with a single-stage fan, and the other is a three-stream variable-cycle engine with a multi-stage fan. The engine with a single-stage fan has a lower specific thrust and is 8 to 10 EPNdB quieter for takeoff. Offset nozzles reduce the noise directed toward the thicker side of the outer flow stream, but have less benefit as the core nozzle pressure ratio is reduced and the bypass-to-core area ratio increases. At the systems level for a three-engine N+2 aircraft with full throttle takeoff, there is a 1.4 EPNdB margin to Chapter 3 noise regulations predicted for the lateral certification point (assuming jet noise dominates). With a 10 reduction in thrust just after takeoff rotation, the margin increases to 5.5 EPNdB. Margins to Chapter 4 and Chapter 14 levels will depend on the cumulative split between the three certification points, but it appears that low specific thrust engines with a 10 reduction in thrust (programmed lapse rate) can come close to meeting Chapter 14 noise levels. Further noise reduction is possible with additional reduction in takeoff thrust using programmed lapse rate, but studies are needed to investigate the practical limits for safety and takeoff regulations.

Jet Noise↗