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Results for “first-principles simulation”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Jet Noise Physics and Modeling Using First-principles Simulations

An extensive analysis of our jet DNS database has provided for the first time the complex correlations that are the core of many statistical jet noise models, including MGBK. We have also for the first time explicitly computed the noise from different components of a commonly used noise source as proposed in many modeling approaches. Key findings are: (1) While two-point (space and time) velocity statistics are well-fitted by decaying exponentials, even for our low-Reynolds-number jet, spatially integrated fourth-order space/retarded-time correlations, which constitute the noise "source" in MGBK, are instead well-fitted by Gaussians. The width of these Gaussians depends (by a factor of 2) on which components are considered. This is counter to current modeling practice, (2) A standard decomposition of the Lighthill source is shown by direct evaluation to be somewhat artificial since the noise from these nominally separate components is in fact highly correlated. We anticipate that the same will be the case for the Lilley source, and (3) The far-field sound is computed in a way that explicitly includes all quadrupole cancellations, yet evaluating the Lighthill integral for only a small part of the jet yields a far-field noise far louder than that from the whole jet due to missing nonquadrupole cancellations. Details of this study are discussed in a draft of a paper included as appendix A.

Freund, Jonathan B.↗
NASA NTRS2008

Simulating Coronal Mass Ejections in the Heliosphere

Coronal mass ejections (CMEs) and their attendant eruptive flares (EFs) are the most explosive events in the solar system. Magnetic reconnection, arguably the most universal of heliophysical processes, is widely accepted as playing crucial roles in these phenomena. In this paper we summarize some recent advances in understanding CMEs and EFs developed from first-principles numerical simulations of slowly evolving configurations that transition suddenly to violent eruptions. The study emphasizes the role of magnetic complexity in the solar sources of the most energetic events, which can be exploited by magnetic reconnection to unleash the mass, magnetic flux, and energies of the CME and the EF on the Heliosphere

DeVore, Richard C.↗
NASA NTRS1990

First-principles calculations of shear moduli for Monte Carlo-simulated Coulomb solids

The paper presents a first-principles study of the shear modulus tensor for perfect and imperfect Coulomb solids. Allowance is made for the effects of thermal fluctuations for temperatures up to the melting conditions. The present theory treats the cases of the long-range Coulomb interaction, where volume fluctuations should be avoided in the Ewald sums.

Ogata, Shuji↗
NASA NTRS2003

High Performance Parallel Methods for Space Weather Simulations

This is the final report of our NASA AISRP grant entitled 'High Performance Parallel Methods for Space Weather Simulations'. The main thrust of the proposal was to achieve significant progress towards new high-performance methods which would greatly accelerate global MHD simulations and eventually make it possible to develop first-principles based space weather simulations which run much faster than real time. We are pleased to report that with the help of this award we made major progress in this direction and developed the first parallel implicit global MHD code with adaptive mesh refinement. The main limitation of all earlier global space physics MHD codes was the explicit time stepping algorithm. Explicit time steps are limited by the Courant-Friedrichs-Lewy (CFL) condition, which essentially ensures that no information travels more than a cell size during a time step. This condition represents a non-linear penalty for highly resolved calculations, since finer grid resolution (and consequently smaller computational cells) not only results in more computational cells, but also in smaller time steps.

Hunter, Paul↗
NASA NTRSDate not supplied

Advanced Materials for the Lunar Surface: Multiscale Computational Design of Refractory Alloys and Carbides

Emerging operational environments, such as the lunar surface, present novel challenges for NASA and drive the need for advanced materials in applications like fission surface power systems. To address these demands, computational materials science is rapidly evolving to augment or replace costly and hazardous empirical testing. Although materials selection at NASA remains predominantly experimentally driven, advanced simulation methodologies are being steadily integrated into the engineering lifecycle. This work details the application of multiscale simulation techniques—including first-principles calculations, CALPHAD, dislocation dynamics, and molecular dynamics—at NASA's Ames Research Center to evaluate advanced materials for extreme environments. First, we present contributions to the Space Nuclear Propulsion Project. Be-cause propellant channel coatings in nuclear thermal rockets must withstand high-pressure, high-temperature hydro-gen, optimizing these materials is critical. First-principles calculations were employed to establish a rigorous quantitative and qualitative understanding of the behavior of the refractory carbides ZrC, NbC, and their mixtures in high-enthalpy hydrogen environments. This necessitated the generation of high-fidelity thermodynamic models for both stoichiometric and carbon-depleted carbides, both with and without the presence of hydrogen. Furthermore, we highlight efforts under the Refractory Alloy Additive Manufacturing Build Optimization (RAAMBO) project, where existing and novel alloy compositions were assessed for additive manufacturing printability and subsequent performance in applications such as heat pipes and rocket nozzle extensions. This was accomplished through a comprehensive multiscale simulation framework that bridged the gap from the nanometer to the millimeter scale. Across both initiatives, rigorous validation against empirical data was prioritized. By systematically employing a verified and validated computational frame-work, we demonstrate how simulation effectively supports multidisciplinary engineering efforts, builds project-wide confidence, and drives critical materials development.

computational materials↗
NASA NTRS2013

Approach to Integrate Global-Sun Models of Magnetic Flux Emergence and Transport for Space Weather Studies

The Sun lies at the center of space weather and is the source of its variability. The primary input to coronal and solar wind models is the activity of the magnetic field in the solar photosphere. Recent advancements in solar observations and numerical simulations provide a basis for developing physics-based models for the dynamics of the magnetic field from the deep convection zone of the Sun to the corona with the goal of providing robust near real-time boundary conditions at the base of space weather forecast models. The goal is to develop new strategic capabilities that enable characterization and prediction of the magnetic field structure and flow dynamics of the Sun by assimilating data from helioseismology and magnetic field observations into physics-based realistic magnetohydrodynamics (MHD) simulations. The integration of first-principle modeling of solar magnetism and flow dynamics with real-time observational data via advanced data assimilation methods is a new, transformative step in space weather research and prediction. This approach will substantially enhance an existing model of magnetic flux distribution and transport developed by the Air Force Research Lab. The development plan is to use the Space Weather Modeling Framework (SWMF) to develop Coupled Models for Emerging flux Simulations (CMES) that couples three existing models: (1) an MHD formulation with the anelastic approximation to simulate the deep convection zone (FSAM code), (2) an MHD formulation with full compressible Navier-Stokes equations and a detailed description of radiative transfer and thermodynamics to simulate near-surface convection and the photosphere (Stagger code), and (3) an MHD formulation with full, compressible Navier-Stokes equations and an approximate description of radiative transfer and heating to simulate the corona (Module in BATS-R-US). CMES will enable simulations of the emergence of magnetic structures from the deep convection zone to the corona. Finally, a plan will be summarized on the development of a Flux Emergence Prediction Tool (FEPT) in which helioseismology-derived data and vector magnetic maps are assimilated into CMES that couples the dynamics of magnetic flux from the deep interior to the corona.

Mansour, Nagi N.↗
NASA NTRS2011

Thermal Management Tools for Propulsion System Trade Studies and Analysis

Energy-related subsystems in modern aircraft are more tightly coupled with less design margin. These subsystems include thermal management subsystems, vehicle electric power generation and distribution, aircraft engines, and flight control. Tighter coupling, lower design margins, and higher system complexity all make preliminary trade studies difficult. A suite of thermal management analysis tools has been developed to facilitate trade studies during preliminary design of air-vehicle propulsion systems. Simulink blocksets (from MathWorks) for developing quasi-steady-state and transient system models of aircraft thermal management systems and related energy systems have been developed. These blocksets extend the Simulink modeling environment in the thermal sciences and aircraft systems disciplines. The blocksets include blocks for modeling aircraft system heat loads, heat exchangers, pumps, reservoirs, fuel tanks, and other components at varying levels of model fidelity. The blocksets have been applied in a first-principles, physics-based modeling and simulation architecture for rapid prototyping of aircraft thermal management and related systems. They have been applied in representative modern aircraft thermal management system studies. The modeling and simulation architecture has also been used to conduct trade studies in a vehicle level model that incorporates coupling effects among the aircraft mission, engine cycle, fuel, and multi-phase heat-transfer materials.

McCarthy, Kevin↗
NASA NTRS2012

Kuang's Semi-Classical Formalism for Electron Capture Cross-Sections in Ion-Ion Collisions at few MeV's/nucleon: Application to ENA Modeling

Accurate estimates of electron-capture cross sections at energies relevant to energetic neutral atom (ENA) modeling (approx few MeV per nucleon) and for multi-electron ions must rely on first-principles approaches and/or detailed quantum-mechanical simulation of the collision process. Kuang's semi-classical approach offers a middle-ground, elegant and efficient way to arrive at these estimates. We shall present a sample application and current progress in applying and extending Kuang's formalism to ENA modeling.

Barghouty, A. F.↗
NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗
NASA NTRS2013

Ionospheric Simulation System for Satellite Observations and Global Assimilative Model Experiments - ISOGAME

Modeling and imaging the Earth's ionosphere as well as understanding its structures, inhomogeneities, and disturbances is a key part of NASA's Heliophysics Directorate science roadmap. This invention provides a design tool for scientific missions focused on the ionosphere. It is a scientifically important and technologically challenging task to assess the impact of a new observation system quantitatively on our capability of imaging and modeling the ionosphere. This question is often raised whenever a new satellite system is proposed, a new type of data is emerging, or a new modeling technique is developed. The proposed constellation would be part of a new observation system with more low-Earth orbiters tracking more radio occultation signals broadcast by Global Navigation Satellite System (GNSS) than those offered by the current GPS and COSMIC observation system. A simulation system was developed to fulfill this task. The system is composed of a suite of software that combines the Global Assimilative Ionospheric Model (GAIM) including first-principles and empirical ionospheric models, a multiple- dipole geomagnetic field model, data assimilation modules, observation simulator, visualization software, and orbit design, simulation, and optimization software.

Pi, Xiaoqing↗
NASA NTRS1993

The IRGen infrared data base modeler

IRGen is a modeling system which creates three-dimensional IR data bases for real-time simulation of thermal IR sensors. Starting from a visual data base, IRGen computes the temperature and radiance of every data base surface with a user-specified thermal environment. The predicted gray shade of each surface is then computed from the user specified sensor characteristics. IRGen is based on first-principles models of heat transport and heat flux sources, and it accurately simulates the variations of IR imagery with time of day and with changing environmental conditions. The starting point for creating an IRGen data base is a visual faceted data base, in which every facet has been labeled with a material code. This code is an index into a material data base which contains surface and bulk thermal properties for the material. IRGen uses the material properties to compute the surface temperature at the specified time of day. IRGen also supports image generator features such as texturing and smooth shading, which greatly enhance image realism.

Bernstein, Uri↗
NASA NTRS1997

The Effects of Magnetic Nozzle Configurations on Plasma Thrusters

Over the course of eight years, the Ohio State University has performed research in support of electric propulsion development efforts at the NASA Lewis Research Center, Cleveland, OH. This research has been largely devoted to plasma propulsion systems including MagnetoPlasmaDynamic (MPD) thrusters with externally-applied, solenoidal magnetic fields, hollow cathodes, and Pulsed Plasma Microthrusters (PPT's). Both experimental and theoretical work has been performed, as documented in four master's theses, two doctoral dissertations, and numerous technical papers. The present document is the final report for the grant period 5 December 1987 to 31 December 1995, and summarizes all activities. Detailed discussions of each area of activity are provided in appendices: Appendix 1 - Experimental studies of magnetic nozzle effects on plasma thrusters; Appendix 2 - Numerical modeling of applied-field MPD thrusters; Appendix 3 - Theoretical and experimental studies of hollow cathodes; and Appendix 4 -Theoretical, numerical and experimental studies of pulsed plasma thrusters. Especially notable results include the efficacy of using a solenoidal magnetic field downstream of a plasma thruster to collimate the exhaust flow, the development of a new understanding of applied-field MPD thrusters (based on experimentally-validated results from state-of-the art, numerical simulation) leading to predictions of improved performance, an experimentally-validated, first-principles model for orificed, hollow-cathode behavior, and the first time-dependent, two-dimensional calculations of ablation-fed, pulsed plasma thrusters.

Turchi, P. J.↗
NASA NTRS2013

Ionospheric Simulation System for Satellite Observations and Global Assimilative Modeling Experiments (ISOGAME)

ISOGAME is designed and developed to assess quantitatively the impact of new observation systems on the capability of imaging and modeling the ionosphere. With ISOGAME, one can perform observation system simulation experiments (OSSEs). A typical OSSE using ISOGAME would involve: (1) simulating various ionospheric conditions on global scales; (2) simulating ionospheric measurements made from a constellation of low-Earth-orbiters (LEOs), particularly Global Navigation Satellite System (GNSS) radio occultation data, and from ground-based global GNSS networks; (3) conducting ionospheric data assimilation experiments with the Global Assimilative Ionospheric Model (GAIM); and (4) analyzing modeling results with visualization tools. ISOGAME can provide quantitative assessment of the accuracy of assimilative modeling with the interested observation system. Other observation systems besides those based on GNSS are also possible to analyze. The system is composed of a suite of software that combines the GAIM, including a 4D first-principles ionospheric model and data assimilation modules, an Internal Reference Ionosphere (IRI) model that has been developed by international ionospheric research communities, observation simulator, visualization software, and orbit design, simulation, and optimization software. The core GAIM model used in ISOGAME is based on the GAIM++ code (written in C++) that includes a new high-fidelity geomagnetic field representation (multi-dipole). New visualization tools and analysis algorithms for the OSSEs are now part of ISOGAME.

Pi, Xiaoqing↗
NASA NTRS2002

Atomistic Modeling of Co Growth on Cu(111]

The BFS method for alloys is applied to the study of Co growth on Cu(111). The parameterization of the Co-Cu system is obtained from first-principles calculations, and tested against known experimental features for low coverage Co deposition on Cu(100) and Cu(111). Atomistic simulations are performed to investigate the behavior of Co on Cu(111) as a function of coverage.

Khalil, Joseph↗
NASA NTRS2014

Modeling Extreme 'Carrington-Type' Space Weather Events Using Three-dimensional Global MHD Simulations

There is a growing concern over possible severe societal consequences related to adverse space weather impacts on man-made technological infrastructure. In the last two decades, significant progress has been made toward the first-principles modeling of space weather events, and three-dimensional (3-D) global magnetohydrodynamics (MHD) models have been at the forefront of this transition, thereby playing a critical role in advancing our understanding of space weather. However, the modeling of extreme space weather events is still a major challenge even for the modern global MHD models. In this study, we introduce a specially adapted University of Michigan 3-D global MHD model for simulating extreme space weather events with a Dst footprint comparable to the Carrington superstorm of September 1859 based on the estimate by Tsurutani et. al., (2003). Results are presented for a simulation run with "very extreme" constructed/idealized solar wind boundary conditions driving the magnetosphere. In particular, we describe the reaction of the magnetosphere-ionosphere system and the associated induced geoelectric field on the ground to such extreme driving conditions. The model setup is further tested using input data for an observed space weather event of Halloween storm October 2003 to verify the MHD model consistence and to draw additional guidance for future work. This extreme space weather MHD model setup is designed specifically for practical application to the modeling of extreme geomagnetically induced electric fields, which can drive large currents in ground-based conductor systems such as power transmission grids. Therefore, our ultimate goal is to explore the level of geoelectric fields that can be induced from an assumed storm of the reported magnitude, i.e., Dst approx. = −1600 nT.

space weather↗
NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗
NASA NTRS1995

Analysis of the Defect Structure of B2 Feal Alloys

The Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.

Bozzolo, Guillermo↗
NASA NTRS2002

Phase Transition in Dusty Plasmas: A Microphysical Description

Dust grains immersed in plasma discharges acquire a large negative charge and settle into a dust cloud at the edge of the sheath. In this region, the plasma ions stream toward the electrode at a velocity u approx. cs=(T(sub e)/m(sub i))(exp 1/2). Experimentally at sufficiently high gas pressure P, the random kinetic energy of the grains is damped by gas friction, and the grains are strongly coupled and self-organize into a crystalline configuration. For lower pressures despite the dissipation of grain kinetic energy to gas friction, the dust grains reach a steady-state kinetic temperature T(sub d) which is much larger than the temperature of any other component in the plasma. T(sub d) is so large that the dust acts like a fluid. We have used the dynamically shielded dust (DSD) model to simulate these physical processes. We find that the known experimental features are nicely reproduced in the simulations, and that additional features are revealed. In the figure we plot the variation of T(sub d) as P is continuously varied in a DSD code run. A marked difference is evident between the critical pressure P(sub m) for the melting transition as P is decreased, and the critical pressure P(sub c) for the condensation transition as P is increased. For P(sub m) is less than P is less than P(sub c), mixed phase states are seen. This hysteresis occurs because the instability which triggers melting is different from the instability that heats the dust in the fluid phase and inhibits freezing. At low pressure, the dust is subject to a two-stream instability with the ions. This instability is responsible for the high temperature of the dust at low pressure. The basic physics underlying the melting transition has been elucidated in a series of papers. We are developing a first-principles analytic approach to the melting transition, which embodies the same physics that is present in the DSD code.

Joyce, Glenn↗