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Results for “first-principle calculations”

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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42 records · Page 3

First-Principles Modeling Of Electromagnetic Scattering By Discrete and Discretely Heterogeneous Random Media

A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell's equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell- Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell-Lorentz equations, we trace the development of the first principles formalism enabling accurate calculations of monochromatic and quasi-monochromatic scattering by static and randomly varying multiparticle groups. We illustrate how this general framework can be coupled with state-of-the-art computer solvers of the Maxwell equations and applied to direct modeling of electromagnetic scattering by representative random multi-particle groups with arbitrary packing densities. This first-principles modeling yields general physical insights unavailable with phenomenological approaches. We discuss how the first-order-scattering approximation, the radiative transfer theory, and the theory of weak localization of electromagnetic waves can be derived as immediate corollaries of the Maxwell equations for very specific and well-defined kinds of particulate medium. These recent developments confirm the mesoscopic origin of the radiative transfer, weak localization, and effective-medium regimes and help evaluate the numerical accuracy of widely used approximate modeling methodologies.

Michael I Mishchenko↗

Uncertainty Quantification of Classical Theories of Dendritic Growth Kinetics Applied to Nickel-Based Alloys

The solidification velocity in a model nickel-alloy single crystal during laser spot melting was recently characterized using synchrotron X-ray imaging. The measured solidification velocity was found to exceed the absolute stability threshold predicted by the Kurz-Giovanola-Trivedi (KGT) model. The discrepancies between the model and experiments motivate the further assessment of accurate material properties. This work quantifies the impact material property uncertainty has on model predictions of the absolute stability threshold velocities. Properties from the literature are reviewed and compared to those calculated using computational thermodynamics to provide uncertainty estimates on input properties to the KGT model. Global sensitivity analysis is used to quantify the influence of each uncertain input property on the predicted threshold velocity. This work supports the understanding of the nickel-alloy solidification during powder bed fusion additive manufacturing and identifies the solidification material properties that are the most important to assess from first-principles computations and experiments.

Computational thermodynamics↗

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗

GOATS - Orbitology Component

The GOATS Orbitology Component software was developed to specifically address the concerns presented by orbit analysis tools that are often written as stand-alone applications. These applications do not easily interface with standard JPL first-principles analysis tools, and have a steep learning curve due to their complicated nature. This toolset is written as a series of MATLAB functions, allowing seamless integration into existing JPL optical systems engineering modeling and analysis modules. The functions are completely open, and allow for advanced users to delve into and modify the underlying physics being modeled. Additionally, this software module fills an analysis gap, allowing for quick, high-level mission analysis trades without the need for detailed and complicated orbit analysis using commercial stand-alone tools. This software consists of a series of MATLAB functions to provide for geometric orbit-related analysis. This includes propagation of orbits to varying levels of generalization. In the simplest case, geosynchronous orbits can be modeled by specifying a subset of three orbit elements. The next case is a circular orbit, which can be specified by a subset of four orbit elements. The most general case is an arbitrary elliptical orbit specified by all six orbit elements. These orbits are all solved geometrically, under the basic problem of an object in circular (or elliptical) orbit around a rotating spheroid. The orbit functions output time series ground tracks, which serve as the basis for more detailed orbit analysis. This software module also includes functions to track the positions of the Sun, Moon, and arbitrary celestial bodies specified by right ascension and declination. Also included are functions to calculate line-of-sight geometries to ground-based targets, angular rotations and decompositions, and other line-of-site calculations. The toolset allows for the rapid execution of orbit trade studies at the level of detail required for the early stage of mission concept development.

Haber, Benjamin M.↗

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.↗

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↗