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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Development of guidelines for the definition of the relavant information content in data classes

The problem of experiment design is defined as an information system consisting of information source, measurement unit, environmental disturbances, data handling and storage, and the mathematical analysis and usage of data. Based on today's concept of effective computability, general guidelines for the definition of the relevant information content in data classes are derived. The lack of a universally applicable information theory and corresponding mathematical or system structure is restricting the solvable problem classes to a small set. It is expected that a new relativity theory of information, generally described by a universal algebra of relations will lead to new mathematical models and system structures capable of modeling any well defined practical problem isomorphic to an equivalence relation at any corresponding level of abstractness.

Schmitt, E.↗
NASA NTRS1978

Cosmic-ray streaming perpendicular to the mean magnetic field. II - The gyrophase distribution function

The distribution function of cosmic rays streaming perpendicular to the mean magnetic field in a turbulent medium is reexamined. Urch's (1977) discovery that in quasi-linear theory, the flux is due to particles at 90 deg pitch angle is discussed and shown to be consistent with previous formulations of the theory. It is pointed out that this flux of particles at 90 deg cannot be arbitrarily set equal to zero, and hence the alternative theory which proceeds from this premise is dismissed. A further, basic inconsistency in Urch's transport equation is demonstrated, and the connection between quasi-linear theory and compound diffusion is discussed.

Forman, M. A.↗
DOE OSTI2024

Baryon acoustic oscillation theory and modelling systematics for the DESI 2024 results

This paper provides a comprehensive overview of how fitting of baryon acoustic oscillations (BAO) is carried out within the upcoming Dark Energy Spectroscopic Instrument’s (DESI) 2024 results using its DR1 data set, and the associated systematic error budget from theory and modelling of the BAO. We derive new results showing how non-linearities in the clustering of galaxies can cause potential biases in measurements of the isotropic (⁠α iso ⁠) and anisotropic (⁠α ap ) BAO distance scales, and how these can be effectively removed with an appropriate choice of reconstruction algorithm. We then demonstrate how theory leads to a clear choice for how to model the BAO and develop, implement, and validate a new model for the remaining smooth-broad-band (i.e. without BAO) component of the galaxy clustering. Finally, we explore the impact of all remaining modelling choices on the BAO constraints from DESI using a suite of high-precision simulations, arriving at a set of best practices for DESI BAO fits, and an associated theory and modelling systematic error. Overall, our results demonstrate the remarkable robustness of the BAO to all our modelling choices and motivate a combined theory and modelling systematic error contribution to the post-reconstruction DESI BAO measurements of no more than 0.1 per cent (0.2 per cent) for its isotropic (anisotropic) distance measurements. We expect the theory and best practices laid out to here to be applicable to other BAO experiments in the era of DESI and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Recursive dynamics of topological trees of rigid bodies via Kalman filtering and Bryson-Frazier smoothing

The inverse and forward dynamics problems for a set of rigid bodies connected by hinges to form a topological tree are solved by using recursive techniques from linear filtering and smoothing theory. An inward filtering sequence computes a set of constraint moments and forces. This is followed by an outward sequence to determine a corresponding set of angular and linear accelerations. An inward sequence begins at the tips of all of the terminal bodies of the tree and proceeds inwardly through all of the branches until it reaches the root. Similarly, an outward sequence begins at the root and propagates to all of the tree branches until it reaches the tips of the terminal bodies. The paper also provides an approach to evaluate recursively the composite multibody system inertia matrix and its inverse.

Rodriguez, G.↗
NASA NTRS1976

The method of Ritz applied to the equation of Hamilton

Without any reference to the theory of differential equations, the initial value problem of the nonlinear, nonconservative double pendulum system is solved by the application of the method of Ritz to the equation of Hamilton. Also shown is an example of the reduction of the traditional eigenvalue problem of linear, homogeneous, differential equations of motion to the solution of a set of nonhomogeneous algebraic equations. No theory of differential equations is used. Solution of the time-space path of the linear oscillator is demonstrated and compared to the exact solution.

Bailey, C. D.↗
NASA NTRS1993

Structure and energetics of Cr(CO)6 and Cr(CO)5

The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.

Barnes, Leslie A.↗
NASA NTRS1977

Scale-covariant theory of gravitation and astrophysical applications

A scale-covariant theory of gravitation is presented which is characterized by a set of equations that are complete only after a choice of the scale function is made. Special attention is given to gauge conditions and units which allow gravitational phenomena to be described in atomic units. The generalized gravitational-field equations are derived by performing a direct scale transformation, by extending Riemannian geometry to Weyl geometry through the introduction of the notion of cotensors, and from a variation principle. Modified conservation laws are provided, a set of dynamical equations is obtained, and astrophysical consequences are considered. The theory is applied to examine certain homogeneous cosmological solutions, perihelion shifts, light deflections, secular variations of planetary orbital elements, stellar structure equations for a star in quasi-static equilibrium, and the past thermal history of earth. The possible relation of the scale-covariant theory to gauge field theories and their predictions of cosmological constants is discussed.

Canuto, V.↗
NASA NTRS1980

Primer vector theory applied to the linear relative-motion equations

Prime vector theory is used in analyzing a set of linear relative-motion equations - the Clohessy-Wiltshire (C/W) equations - to determine the criteria and necessary conditions for an optimal N-impulse trajectory. The analysis develops the analytical criteria for improving a solution by: (1) moving any dependent or independent variable in the initial and/or final orbit, and (2) adding intermediate impulses. If these criteria are violated, the theory establishes a sufficient number of analytical equations. The subsequent satisfaction of these equations will result in the optimal position vectors and times of an N-impulse trajectory. The solution is examined for the specific boundary conditions of: (1) fixed-end conditions, two impulse, and time-open transfer; (2) an orbit-to-orbit transfer; and (3) a generalized renezvous problem.

Jezewski, D.↗
NASA NTRS2011

Simulation and Verification of Synchronous Set Relations in Rewriting Logic

This paper presents a mathematical foundation and a rewriting logic infrastructure for the execution and property veri cation of synchronous set relations. The mathematical foundation is given in the language of abstract set relations. The infrastructure consists of an ordersorted rewrite theory in Maude, a rewriting logic system, that enables the synchronous execution of a set relation provided by the user. By using the infrastructure, existing algorithm veri cation techniques already available in Maude for traditional asynchronous rewriting, such as reachability analysis and model checking, are automatically available to synchronous set rewriting. The use of the infrastructure is illustrated with an executable operational semantics of a simple synchronous language and the veri cation of temporal properties of a synchronous system.

Rocha, Camilo↗
DOE OSTI2023

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 723 benchmark interaction energies of short-range noncovalent interactions between neutral/charged amino acids originated from protein x-ray crystal structures at the “gold standard” coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory with a mean absolute binding uncertainty less than 0.1 kcal/mol. Subsequently, a systematic assessment of commonly used computational methods, such as the second-order Møller−Plesset theory (MP2), density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), composite electronic-structure methods, semiempirical approaches, and the physical-based potentials with machine learning (IPML) on SNCIAA is carried out. It is shown that the inclusion of dispersion corrections is essential even though these dimers are dominated by electrostatics, such as hydrogen bondings and salt bridges. Overall, MP2, ωB97M-V, and B3LYP+D4 turned out to be the most reliable methods for the description of short-range NCIs even in strongly attractive/repulsive complexes. SAPT is also recommended in describing short-range NCIs only if the δMP2 correction has been included. The good performance of IPML for dimers at close-equilibrium and long-range conditions is not transferable to the short-range. We expect that SNCIAA will assist the development/improvement/validation of computational methods, such as DFT, force-fields, and ML models, in describing NCIs across entire potential energy surfaces (short-, intermediate-, and long-range NCIs) on the same footing.

Chemistry↗
NASA NTRS2003

Intelligent Machines in the 21st Century: Automating the Processes of Inference and Inquiry

The last century saw the application of Boolean algebra toward the construction of computing machines, which work by applying logical transformations to information contained in their memory. The development of information theory and the generalization of Boolean algebra to Bayesian inference have enabled these computing machines. in the last quarter of the twentieth century, to be endowed with the ability to learn by making inferences from data. This revolution is just beginning as new computational techniques continue to make difficult problems more accessible. However, modern intelligent machines work by inferring knowledge using only their pre-programmed prior knowledge and the data provided. They lack the ability to ask questions, or request data that would aid their inferences. Recent advances in understanding the foundations of probability theory have revealed implications for areas other than logic. Of relevance to intelligent machines, we identified the algebra of questions as the free distributive algebra, which now allows us to work with questions in a way analogous to that which Boolean algebra enables us to work with logical statements. In this paper we describe this logic of inference and inquiry using the mathematics of partially ordered sets and the scaffolding of lattice theory, discuss the far-reaching implications of the methodology, and demonstrate its application with current examples in machine learning. Automation of both inference and inquiry promises to allow robots to perform science in the far reaches of our solar system and in other star systems by enabling them to not only make inferences from data, but also decide which question to ask, experiment to perform, or measurement to take given what they have learned and what they are designed to understand.

Knuth, Kevin H.↗
DOE OSTI2020

Systematically localizable operators for quantum simulations of quantum field theories

Correlations and measures of entanglement in ground-state wave functions of relativistic quantum field theories are spatially localized over length scales set by the mass of the field. We utilize this localization to design digital quantum circuits for preparing the ground states of lattice scalar quantum field theories. Controlled rotations that are exponentially localized in their position-space extent are found to provide exponentially convergent wave function fidelity. These angles scale with the correlation between sites and the classical two-point correlation function, as opposed to the more localized mutual information or the hyperlocalized (1×1)-site negativity. We anticipate that further investigations will uncover quantum circuit designs with controlled rotations dictated by the measures of entanglement. This work is expected to impact quantum simulations of systems of importance to nuclear physics, high-energy physics, and basic energy sciences research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Finding accurate frontiers: A knowledge-intensive approach to relational learning

An approach to analytic learning is described that searches for accurate entailments of a Horn Clause domain theory. A hill-climbing search, guided by an information based evaluation function, is performed by applying a set of operators that derive frontiers from domain theories. The analytic learning system is one component of a multi-strategy relational learning system. We compare the accuracy of concepts learned with this analytic strategy to concepts learned with an analytic strategy that operationalizes the domain theory.

Pazzani, Michael↗
NASA NTRS1988

Toward a computational theory for motion understanding: The expert animators model

Artificial intelligence researchers claim to understand some aspect of human intelligence when their model is able to emulate it. In the context of computer graphics, the ability to go from motion representation to convincing animation should accordingly be treated not simply as a trick for computer graphics programmers but as important epistemological and methodological goal. In this paper we investigate a unifying model for animating a group of articulated bodies such as humans and robots in a three-dimensional environment. The proposed model is considered in the framework of knowledge representation and processing, with special reference to motion knowledge. The model is meant to help setting the basis for a computational theory for motion understanding applied to articulated bodies.

Mohamed, Ahmed S.↗
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2020

Gluing. Part I. Integrals and symmetries

We review some aspects of the cutting and gluing law in local quantum field theory (QFT) and study it from a new point of view. In particular, we emphasize the description of gluing by a path integral over a space of polarized boundary conditions, which are given by leaves of some Lagrangian foliation in the phase space. We think of this path integral as a non-local (d – 1)-dimensional gluing theory associated to the parent local d-dimensional QFT. This is a novel point of view paving the way for applications of the standard QFT techniques (that do not rely on locality) to the gluing theory. We describe various properties of this procedure and spell out conditions under which symmetries of the parent theory lead to symmetries of the gluing theory. The purpose of this paper is to set up a playground for the companion paper where these techniques are applied to obtain new results in supersymmetric theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Local bilinear computation of Jacobi sets

Abstract We propose a novel method for the computation of Jacobi sets in 2D domains. The Jacobi set is a topological descriptor based on Morse theory that captures gradient alignments among multiple scalar fields, which is useful for multi-field visualization. Previous Jacobi set computations use piecewise linear approximations on triangulations that result in discretization artifacts like zig-zag patterns. In this paper, we utilize a local bilinear method to obtain a more precise approximation of Jacobi sets by preserving the topology and improving the geometry. Consequently, zig-zag patterns on edges are avoided, resulting in a smoother Jacobi set representation. Our experiments show a better convergence with increasing resolution compared to the piecewise linear method. We utilize this advantage with an efficient local subdivision scheme. Finally, our approach is evaluated qualitatively and quantitatively in comparison with previous methods for different mesh resolutions and across a number of synthetic and real-world examples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2002

Comparing a Coevolutionary Genetic Algorithm for Multiobjective Optimization

We present results from a study comparing a recently developed coevolutionary genetic algorithm (CGA) against a set of evolutionary algorithms using a suite of multiobjective optimization benchmarks. The CGA embodies competitive coevolution and employs a simple, straightforward target population representation and fitness calculation based on developmental theory of learning. Because of these properties, setting up the additional population is trivial making implementation no more difficult than using a standard GA. Empirical results using a suite of two-objective test functions indicate that this CGA performs well at finding solutions on convex, nonconvex, discrete, and deceptive Pareto-optimal fronts, while giving respectable results on a nonuniform optimization. On a multimodal Pareto front, the CGA finds a solution that dominates solutions produced by eight other algorithms, yet the CGA has poor coverage across the Pareto front.

Lohn, Jason D.↗