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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical Pair

While spin–orbit coupling (SOC) is typically the dominant interaction that couples singlet and triplet states within individual chromophores, hyperfine coupling (HFC) becomes important in multichromophoric systems, particularly in relation to the radical pair mechanism. Here, we use TD-DFT to calculate the spin–orbit coupling and hyperfine coupling between the first singlet and triplet charge transfer states of the radical pair 2 Pyrene– and 2 N,N-dimethylaniline + . We show that, as the intermolecular donor–acceptor distance grows, SOC decays to zero (as one would expect) because singlet and triplet states are characterized by identical orbitals in space, while the HFC remains comparatively constant. Here, the switching region occurs around 4 Å, beyond which HFC dominates over SOC as far as defining the rate of intersystem crossing (ISC).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

Computational astrophysics

Astronomy is an area of applied physics in which unusually beautiful objects challenge the imagination to explain observed phenomena in terms of known laws of physics. It is a field that has stimulated the development of physical laws and of mathematical and computational methods. Current computational applications are discussed in terms of stellar and galactic evolution, galactic dynamics, and particle motions.

Miller, Richard H.↗
NASA NTRS2009

Symbolic Processing Combined with Model-Based Reasoning

A computer program for the detection of present and prediction of future discrete states of a complex, real-time engineering system utilizes a combination of symbolic processing and numerical model-based reasoning. One of the biggest weaknesses of a purely symbolic approach is that it enables prediction of only future discrete states while missing all unmodeled states or leading to incorrect identification of an unmodeled state as a modeled one. A purely numerical approach is based on a combination of statistical methods and mathematical models of the applicable physics and necessitates development of a complete model to the level of fidelity required for prediction. In addition, a purely numerical approach does not afford the ability to qualify its results without some form of symbolic processing. The present software implements numerical algorithms to detect unmodeled events and symbolic algorithms to predict expected behavior, correlate the expected behavior with the unmodeled events, and interpret the results in order to predict future discrete states. The approach embodied in this software differs from that of the BEAM methodology (aspects of which have been discussed in several prior NASA Tech Briefs articles), which provides for prediction of future measurements in the continuous-data domain.

James, Mark↗
NASA NTRS2011

Numerical Treatment of Degenerate Diffusion Equations via Feller's Boundary Classification, and Applications

A numerical method is devised to solve a class of linear boundary-value problems for one-dimensional parabolic equations degenerate at the boundaries. Feller theory, which classifies the nature of the boundary points, is used to decide whether boundary conditions are needed to ensure uniqueness, and, if so, which ones they are. The algorithm is based on a suitable preconditioned implicit finite-difference scheme, grid, and treatment of the boundary data. Second-order accuracy, unconditional stability, and unconditional convergence of solutions of the finite-difference scheme to a constant as the time-step index tends to infinity are further properties of the method. Several examples, pertaining to financial mathematics, physics, and genetics, are presented for the purpose of illustration.

Cacio, Emanuela↗
DOE OSTI2023

Physics-Informed Machine Learning for Modeling and Control of Dynamical Systems

Physics-informed machine learning (PIML) is a set of methods and tools that systematically integrate machine learning (ML) algorithms with physical constraints and abstract mathematical models developed in scientific and engineering domains. As opposed to purely data-driven methods, {PIML} models can be trained from additional information obtained by enforcing physical laws such as energy and mass conservation. More broadly, {PIML} models can include abstract properties and conditions such as stability, convexity, or invariance. The basic premise of {PIML} is that the integration of ML and physics can yield more effective, physically consistent, and data-efficient models. This paper aims to provide a tutorial-like overview of the recent advances in {PIML} for dynamical system modeling and control. Specifically, the paper covers an overview of the theory, fundamental concepts and methods, tools, and applications on topics of: 1) physics-informed learning for system identification; 2) physics-informed learning for control; 3) analysis and verification of {PIML} models; and 4) physics-informed digital twins. The paper is concluded with a perspective on open challenges and future research opportunities.

Nghiem, Truong↗
NASA NTRS1987

An overview of the mathematical and statistical analysis component of RICIS

Mathematical and statistical analysis components of RICIS (Research Institute for Computing and Information Systems) can be used in the following problem areas: (1) quantification and measurement of software reliability; (2) assessment of changes in software reliability over time (reliability growth); (3) analysis of software-failure data; and (4) decision logic for whether to continue or stop testing software. Other areas of interest to NASA/JSC where mathematical and statistical analysis can be successfully employed include: math modeling of physical systems, simulation, statistical data reduction, evaluation methods, optimization, algorithm development, and mathematical methods in signal processing.

Hallum, Cecil R.↗
DOE OSTI2023

Fierro Version 2.x

FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three-dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.

Morgan, Nathaniel↗
DOE OSTI2023

Fierro

FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.

Morgan, Nathaniel↗
DOE OSTI2022

Probabilistic constrained Bayesian inversion for transpiration cooling

Abstract To enable safe operations in applications such as rocket combustion chambers, the materials require cooling to avoid material damage. Here, transpiration cooling is a promising cooling technique. Numerous studies investigate possibilities to simulate and evaluate the complex cooling mechanism. One naturally arising question is the amount of coolant required to ensure a safe operation. To study this, we introduce an approach that determines the posterior probability distribution of the Reynolds number using an inverse problem and constraining the maximum temperature of the system under parameter uncertainties. Mathematically, this chance inequality constraint is dealt with by a generalized polynomial chaos expansion of the system. The posterior distribution will be evaluated by different Markov chain Monte Carlo based methods. A novel method for the constrained case is proposed and tested among others on two‐dimensional transpiration cooling models.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1983

Aerothermal modeling, phase 1. Volume 1: Model assessment

Phase 1 was conducted as part of the overall NASA Hot Section Technology (HOST) Program. The purpose of this effort was to determine the predictive accuracy of and the deficiencies within the various analytical modules comprising the overall combustor aerothermal model used at General Electric, as well as to formulate recommendations for improvement where needed. This effort involved the assembly of a benchmark quality data base from selected available literature, and from General Electric engine and combustor component test data. This data base was supplemented with additional definitive data obtained from an experimental test program conducted as part of the Phase 1 effort. Using selections from this data base, assessment studies were conducted to evaluate the various modules. Assessment of the internal flow module was conducted using 2-D parabolic and ellipitic, as well as 3-D elliptic internal flow calculations of definitive test data selected from the assembled data base. The 2-D assessment provided methodical examination of the mathematical techniques and the physical submodules, while the 3-D assessment focused on usefulness as a design tool. Calculations of combustor linear metal temperatures, pressure loss performance, and airflow distribution were performed using aerothermal modules which were in general use for many years at General Electric. The results of these assessment provided for the identification of deficiencies within the modules. The deficiencies were addressed in some detail providing a foundation on which to formulate a prioritized list of recommendations for improvement.

Kenworthy, M. J.↗
NASA NTRS1983

Turbulence modeling methods for the compressible Navier-Stokes equations

Turbulence modeling methods for the compressible Navier-Stokes equations, including several zero- and two-equation eddy-viscosity models, are described and applied. Advantages and disadvantages of the models are discussed with respect to mathematical simplicity, conformity with physical theory, and numerical compatibility with methods. A new two-equation model is introduced which shows advantages over other two-equation models with regard to numerical compatibility and the ability to predict low-Reynolds-number transitional phenomena. Calculations of various transonic airfoil flows are compared with experimental results. A new implicit upwind-differencing method is used which enhances numerical stability and accuracy, and leads to rapidly convergent steady-state solutions.

Coakley, T. J.↗
DOE OSTI2021

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory

Although sometimes derided as “weak” interactions, non-covalent forces play a critical role in ligand binding and crystal packing and in determining the conformational landscape of flexible molecules. Symmetry-adapted perturbation theory (SAPT) provides a framework for accurate ab initio calculation of intermolecular interactions and furnishes a natural decomposition of the interaction energy into physically meaningful components: semiclassical electrostatics (rigorously obtained from monomer charge densities), Pauli or steric repulsion, induction (including both polarization and charge transfer), and dispersion. This decomposition helps to foster deeper understanding of non-covalent interactions and can be used to construct transferable, physics-based force fields. Separability of the SAPT interaction energy also provides the flexibility to construct composite methods, a feature that we exploit to improve the description of dispersion interactions. Furthermore, these are challenging to describe accurately because they arise from nonlocal electron correlation effects that appear for the first time at second order in perturbation theory but are not quantitatively described at that level.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1999

A Spherical Earth Solution for TOA Lightning Location Retrieval

With the advent of high-speed digital computers, the method of chi square minimization is a highly practical means for analyzing a wide variety of (otherwise intractable) nonlinear inversion problems in applied mathematical physics. Little thought or effort is required to apply the chi square method to obtain quick and reasonable estimates of a solution, and the method offers a means to assess retrieval errors. Because the method is simple and practical it is sometimes hastily applied to problems that can be solved by formal analytic or quasi-analytic means. Presently, Global Atmospherics Inc. (GAI) finds the minimum of a chi square function to analyze time-of-arrival (TOA) and magnetic bearing data derived from the National Lightning Detection Network (NLDN); ellipsoidal Earth geometry is assumed. An analytic solution to this problem has not yet been attained, but the consideration and solving of less general problem statements might eventually lead to a final solution. In the present study, the problem of retrieving lightning ground-strike location on a spherical Earth surface using a network of 4 or more time-of-arrival (TOA) sensors is considered. It is shown that this problem has an analytic solution and therefore does not require the use of nonlinear estimation theory (such as the chi square method mentioned above). The mathematical robustness of the analytic solution is tested using computer-generated lightning sources and simulated TOA measurement errors. A quasi-analytic extension of the spherical Earth solution for an oblate spheroidal Earth geometry is considered in a related study. The incorporation of magnetic bearing information into these analytic solutions would lead to a general and elegant analytic retrieval scheme that would most likely replace the chi square estimation theory currently employed by Global Atmospherics Inc. (GAI).

Koshak, William J,↗
DOE OSTI2022

Solvated Nuclear–Electronic Orbital Structure and Dynamics

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

A comparative study of Conroy and Monte Carlo methods applied to multiple quadratures and multiple scattering

An efficient numerical method of multiple quadratures, the Conroy method, is applied to the problem of computing multiple scattering contributions in the radiative transfer through realistic planetary atmospheres. A brief error analysis of the method is given and comparisons are drawn with the more familiar Monte Carlo method. Both methods are stochastic problem-solving models of a physical or mathematical process and utilize the sampling scheme for points distributed over a definite region. In the Monte Carlo scheme the sample points are distributed randomly over the integration region. In the Conroy method, the sample points are distributed systematically, such that the point distribution forms a unique, closed, symmetrical pattern which effectively fills the region of the multidimensional integration. The methods are illustrated by two simple examples: one, of multidimensional integration involving two independent variables, and the other, of computing the second order scattering contribution to the sky radiance.

Deepak, A.↗
DOE OSTI2022

A method for generating moving, orthogonal, area preserving polygonal meshes

A new method for generating locally orthogonal polygonal meshes from a set of generator points is presented in which polygon areas are a constraint. The area constraint property is particularly useful for particle methods where moving polygons track a discrete portion of material. Because Voronoi polygon meshes have some very attractive mathematical and numerical properties for numerical computation, a generalization of Voronoi polygon meshes was formulated that enforces a polygon area constraint. Area constrained moving polygonal meshes allow one to develop hybrid particle-mesh numerical methods that display some of the most attractive features of each approach. It is shown that this mesh construction method can continuously reconnect a moving, unstructured polygonal mesh in a pseudo-Lagrangian fashion without change in cell area/volume, and the method's ability to simulate various physical scenarios is shown. Overall, the advantages are identified for incompressible fluid flow calculations, with demonstration cases that include material discontinuities of all three phases of matter and large density jumps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗