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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Orbital Debris: Past, Present, and Future

In the early days of spaceflight, the gBig Sky h theory was the near universally accepted paradigm for dealing with collisions of orbiting objects. This theory was also used during the early years of the aviation industry. Just as it did in aviation, the gBig Sky h theory breaks down as more and more objects accumulate in the environment. Fortunately, by the late 1970 fs some visionaries in NASA and the US Department of Defense (DoD) realized that trends in the orbital environment would inevitably lead to increased risks to operational spacecraft from collisions with other orbiting objects. The NASA Orbital Debris Program was established at and has been conducted at Johnson Space Center since 1979. At the start of 1979, fewer than 5000 objects were being tracked by the US Space Surveillance Network and very few attempts had been made to sample the environment for smaller sizes. Today, the number of tracked objects has quadrupled. Ground ]based and in situ measurements have statistically sampled the LEO environment over most sizes and mitigation guidelines and requirements are common among most space faring nations. NASA has been a leader, not only in defining the debris environment, but in promoting awareness of the issues in the US and internationally, and in providing leadership in developing policies to address the issue. This paper will discuss in broad terms the evolution of the NASA debris program from its beginnings to its present broad range of debris related research. The paper will discuss in some detail current research topics and will attempt to predict future research trends.

Stansbery, Gene↗
NASA NTRS1991

Robust control systems design by H-infinity optimization theory

In this paper, step-by-step procedures of applying the H-infinity theory to robust control systems design are given. The objective of the paper is to eliminate the possible difficulties a control engineer may encounter in applying H-infinity control theory and to clear up some misconceptions about H-infinity theory like high-gain controller and numerical obstacles, etc. An efficient algorithm is used to compute the optimal H-infinity norm. The Glover and Doyle (1988) controller formulas are slightly modified and used to construct an optimal controller without any numerical difficulties.

Chang, B. C.↗
NASA NTRS1988

Investigation of practical applications of H infinity control theory to the design of control systems for large space structures

The applicability of H infinity control theory to the problems of large space structures (LSS) control was investigated. A complete evaluation to any technique as a candidate for large space structure control involves analytical evaluation, algorithmic evaluation, evaluation via simulation studies, and experimental evaluation. The results of analytical and algorithmic evaluations are documented. The analytical evaluation involves the determination of the appropriateness of the underlying assumptions inherent in the H infinity theory, the determination of the capability of the H infinity theory to achieve the design goals likely to be imposed on an LSS control design, and the identification of any LSS specific simplifications or complications of the theory. The resuls of the analytical evaluation are presented in the form of a tutorial on the subject of H infinity control theory with the LSS control designer in mind. The algorthmic evaluation of H infinity for LSS control pertains to the identification of general, high level algorithms for effecting the application of H infinity to LSS control problems, the identification of specific, numerically reliable algorithms necessary for a computer implementation of the general algorithms, the recommendation of a flexible software system for implementing the H infinity design steps, and ultimately the actual development of the necessary computer codes. Finally, the state of the art in H infinity applications is summarized with a brief outline of the most promising areas of current research.

Irwin, R. Dennis↗
DOE OSTI2025

CpFe(CO) 2 Radical Generated from Dinuclear [CpFe(CO) 2 ] 2 and Mononuclear (Cp)(CO) 2 Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack of evaluation for dinuclear organometallic complexes, in particular bonding changes related to reaction mechanisms. Here, this work evaluated DFT and coupled cluster methods for the accuracy of calculating the CpFe(CO) 2 radical (Fp•) generated from dinuclear [CpFe(CO) 2 ] 2 (Fp 2 ) and mononuclear [(Cp)(CO) 2 Fe(H)] (Fp-H). This transition metal radical fragment was evaluated because dinuclear complexes built with it have recently shown a variety of unique reactions but has proven challenging to accurately calculate with DFT methods. Here we show that DFT methods provide a surprising wide range of fragmentation energies for Fp 2 and lower and mid rung DFT methods as well as DLPNO–CCSD(T) perform well for this dissociation energy. The highest rung double-hybrid methods have a large range in the Fp 2 dissociation energy, and the energy greatly depends on the amount of MP2 correlation energy included. For generating Fp• from Fp-H the lower and mid rung methods that worked well for Fp 2 showed significant error. Double-hybrid methods unfortunately are only accurate for the Fe–H bond if they are very inaccurate for the Fp 2 dissociation energy. While DLPNO–CCSD(T) is not perfect, and not close to chemically accurate for the Fe–H bond, it does provide reasonable accuracy for both Fp 2 and Fp-H dissociation energies.

density functional theory↗
DOE OSTI2025

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H 2 chemisorption on Si(001) surfaces

The nuclear–electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born–Oppenheimer approximation. By incorporating additional constraints to the position operator on quantum particles like protons, the NEO method enables calculation of effective potential that accounts for NQE. Here, in this work, we present a new constrained NEO (cNEO) formulation for density functional theory (cNEO-DFT) calculations in the context of extended periodic systems. Using the nudged elastic band method, we discuss an application of the cNEO-DFT approach to studying the adsorption of a hydrogen molecule on the Si(001) surfaces. The calculation shows how NQE impacts the reaction energetics. The proton density changes are computed along the reaction pathways. This work demonstrates the capability of the new cNEO-DFT method to study a wide range of chemical processes, such as surface reactions where the quantum nature of light atoms like protons is non-negligible.

Chemical processes↗
NASA NTRS1989

Integrated control-system design via generalized LQG (GLQG) theory

Thirty years of control systems research has produced an enormous body of theoretical results in feedback synthesis. Yet such results see relatively little practical application, and there remains an unsettling gap between classical single-loop techniques (Nyquist, Bode, root locus, pole placement) and modern multivariable approaches (LQG and H infinity theory). Large scale, complex systems, such as high performance aircraft and flexible space structures, now demand efficient, reliable design of multivariable feedback controllers which optimally tradeoff performance against modeling accuracy, bandwidth, sensor noise, actuator power, and control law complexity. A methodology is described which encompasses numerous practical design constraints within a single unified formulation. The approach, which is based upon coupled systems or modified Riccati and Lyapunov equations, encompasses time-domain linear-quadratic-Gaussian theory and frequency-domain H theory, as well as classical objectives such as gain and phase margin via the Nyquist circle criterion. In addition, this approach encompasses the optimal projection approach to reduced-order controller design. The current status of the overall theory will be reviewed including both continuous-time and discrete-time (sampled-data) formulations.

Bernstein, Dennis S.↗
DOE OSTI2022

HȮ 2 + HȮ 2 : High level theory and the role of singlet channels

At low temperatures and high pressures, the HȮ 2 + HȮ 2 reaction is an important reaction in combustion. There are significant unresolved discrepancies between prior theoretical and experimental studies of this reaction. It has generally been presumed to occur as an abstraction on the triplet surface to produce H 2 O 2 + 3 O 2 . Here, we employ a combination of high-level electronic structure theory (the ANL0 composite method or multi-reference methods as appropriate), sophisticated transition state theory (vibrationally adiabatic torsions, variational, and variable reaction coordinate), and master equation analyses to predict the thermal kinetics on the H 2 O 4 surface. Notably, this analysis suggests a significant branching to HȮ 3 + ȮH near 1000 K via reaction on the singlet surface. This channel does not appear to have been considered in prior combustion models. HȮ 3 itself is a metastable complex (bound by only 3 kcal mol -1 ) that rapidly dissociates to ȮH + 3 O 2 . Thus, the net reaction for this channel, HȮ 2 + HȮ 2 → ȮH + ȮH + O 2 , converts two low reactivity HȮ 2 radicals into two highly reactive ȮH radicals. The ramifications of these newly derived rate expressions are highlighted through kinetic modeling studies of H 2 , CH 3 OH, $\textit{n}$-heptane, and isooctane oxidation; all at the high pressures of relevance to combustion devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1963

Orbit prediction accuracy theory

Equations for estimating orbit prediction accuracy theory, with partial derivatives calculated from two-body elliptical orbit theory

ORBIT EQUATION↗
NASA NTRS1974

Electron detachment in low-energy collisions of H/-/ and D/-/ with He

The applicability of the complex-potential theory to H(-)-He collisions is investigated. Measurements are conducted of the elastic differential cross section for H(-)-He collisions, taking into account energies in the range from 5 to 120 eV. A preliminary determination is made of the energy spectrum of detached electrons. The results are interpreted in terms of the complex-potential theory. The crossing point is determined together with the general shape of the HeH(-) potential curve.

Lam, S. K.↗
DOE OSTI2020

Single photon simultaneous K-shell ionization/excitation in C 6 H 6 : experiment and theory

Single photon simultaneous core ionization/core excitation (K -2 V) of the Benzene molecule has been observed experimentally, using synchrotron radiation, by electron coincidence spectroscopy with a magnetic bottle time-of-flight electron spectrometer and reveals a rich spectrum. DFT and Post–Hartree–Fock calculations provide detailed assignments of K -2 V states. The specific Auger decay of these states has also been determined experimentally with a new technique to improve the energy resolution.

Optics↗