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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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NASA NTRS1974

Elementary solutions of coupled model equations in the kinetic theory of gases

The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

Kriese, J. T.↗
DOE OSTI2025

Protected fermionic zero modes in periodic gauge fields

It is well known that macroscopically normalizable zero-energy wave functions of spin-$\frac{1}{2}$ particles in a two-dimensional inhomogeneous magnetic field are spin-polarized and exactly calculable with degeneracy equaling the number of flux quanta linking the whole system. Here, extending this argument to massless Dirac fermions subjected to magnetic fields that have zero net flux but are doubly periodic in real space, we show that there exist only two Bloch-normalizable zero-energy eigenstates, one for each spin flavor. This result is immediately relevant to graphene multilayer systems subjected to doubly periodic strain fields, which at low energies enter the Hamiltonian as periodic pseudogauge vector potentials. Furthermore, we explore various related settings including nonlinearly dispersing band structure models and systems with singly periodic magnetic fields.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Representations of the language recognition problem for a theorem prover

Two representations of the language recognition problem for a theorem prover in first order logic are presented and contrasted. One of the representations is based on the familiar method of generating sentential forms of the language, and the other is based on the Cocke parsing algorithm. An augmented theorem prover is described which permits recognition of recursive languages. The state-transformation method developed by Cordell Green to construct problem solutions in resolution-based systems can be used to obtain the parse tree. In particular, the end-order traversal of the parse tree is derived in one of the representations. An inference system, termed the cycle inference system, is defined which makes it possible for the theorem prover to model the method on which the representation is based. The general applicability of the cycle inference system to state space problems is discussed. Given an unsatisfiable set S, where each clause has at most one positive literal, it is shown that there exists an input proof. The clauses for the two representations satisfy these conditions, as do many state space problems.

Minker, J.↗
NASA NTRS1972

Application of Contraction Mappings to the Control of Nonlinear Systems

The theoretical and applied aspects of successive approximation techniques are considered for the determination of controls for nonlinear dynamical systems. Particular emphasis is placed upon the methods of contraction mappings and modified contraction mappings. It is shown that application of the Pontryagin principle to the optimal nonlinear regulator problem results in necessary conditions for optimality in the form of a two point boundary value problem (TPBVP). The TPBVP is represented by an operator equation and functional analytic results on the iterative solution of operator equations are applied. The general convergence theorems are translated and applied to those operators arising from the optimal regulation of nonlinear systems. It is shown that simply structured matrices and similarity transformations may be used to facilitate the calculation of the matrix Green functions and the evaluation of the convergence criteria. A controllability theory based on the integral representation of TPBVP's, the implicit function theorem, and contraction mappings is developed for nonlinear dynamical systems. Contraction mappings are theoretically and practically applied to a nonlinear control problem with bounded input control and the Lipschitz norm is used to prove convergence for the nondifferentiable operator. A dynamic model representing community drug usage is developed and the contraction mappings method is used to study the optimal regulation of the nonlinear system.

Killingsworth, W. R., Jr.↗
NASA NTRS1993

A theoretical and numerical study of polarimetric scattering and emission from random rough surfaces with anisotropic directional spectrum

In this paper, theoretical and numerical results of the polarimetric scattering and emission from random rough surfaces with anisotropic directional spectrum are presented for the remote sensing of ocean and soil surfaces. The polarimetric scattered field for rough dielectric surfaces is derived to the second order by the small perturbation method (SPM). It is found that the second-order scattered field is coherent in nature, and its coefficients for different polarizations present the lowest-order corrections to the Fresnel reflection coefficients of the surfaces. In addition, the cross-polarized (HV and VH) components of the coherent fields are reciprocal and not zero for surfaces with anisotropic directional spectrum when the azimuth angle of the incident direction is not aligned with the symmetry directions of surfaces. In order to verify the energy conservation condition of the theoretical results, which is important if the theory is to be applied to the passive polarimetry of rough surfaces, a Monte Carlo simulation is performed to numerically calculate the polarimetric reflectivities of one-dimensional random rough surfaces which are generated with a prescribed power-law spectrum in the spectral domain and transformed to the spatial domain by the FFT. The surfaces simulated by this approach are periodic with the period corresponding to the low-wavenumber cutoff. To calculate the scattering from periodic dielectric surfaces, the authors present a new numerical technique which applies the Floquet theorem to reduce the problem to one period and does not require the evaluation of one-dimensional periodic Green's function used in the conventional method of moment formulation. Once the scattering coefficients are obtained, the polarimetric Stokes vectors for the emission from the random surfaces are then calculated according to the Kirchhoff's law and are illustrated as functions of relative azimuth observation and row directions. The second-order SPM is also reduced to this one-dimensional case, and theoretical results for all four Stokes parameters are in excellent agreement with the numerical results obtained from the Monte Carlo simulation. Moreover, the second order coherent fields are found to be necessary for the theoretical evaluation of the third and fourth Stokes parameters. Without that, the reflectivities of random rough surfaces are significantly over-estimated, and the signs of the third and the fourth Stokes parameters are found to be incorrect, if calculated by using the first-order incoherent fields alone.

Yueh, S. H.↗
NASA NTRS1975

Validity of central field approximations in molecular scattering - Low energy CO-He collisions

Close-coupled calculations have been carried out on collisions of helium and carbon monoxide interacting via a theoretical interaction potential which is believed to reproduce accurately the true interaction of this system. These are compared with an equivalent set of calculations for the spherical average of this potential. It is concluded that the latter approximation holds reasonably well for transport-property calculations but not for differential and total scattering cross sections. As a consequence, conservation of scattering-cross-section theorems that are based on this interaction potential do not hold well.

Monchick, L.↗
NASA NTRS2000

A Geometrical Approach to Bell's Theorem

Bell's theorem can be proved through simple geometrical reasoning, without the need for the Psi function, probability distributions, or calculus. The proof is based on N. David Mermin's explication of the Einstein-Podolsky-Rosen-Bohm experiment, which involves Stern-Gerlach detectors which flash red or green lights when detecting spin-up or spin-down. The statistics of local hidden variable theories for this experiment can be arranged in colored strips from which simple inequalities can be deduced. These inequalities lead to a demonstration of Bell's theorem. Moreover, all local hidden variable theories can be graphed in such a way as to enclose their statistics in a pyramid, with the quantum-mechanical result lying a finite distance beneath the base of the pyramid.

Rubincam, David Parry↗
DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗
DOE OSTI2020

Effective spin-mixing conductance of topological-insulator/ferromagnet and heavy-metal/ferromagnet spin-orbit-coupled interfaces: A first-principles Floquet-nonequilibrium Green function approach

The spin-mixing conductance (SMC) is a key quantity determining efficiency of spin transport across interfaces. Thus, knowledge of its precise value is required for accurate measurement of parameters quantifying numerous effects in spintronics, such as spin-orbit torque, spin Hall magnetoresistance, spin Hall effect, and spin pumping. However, the standard expression for SMC, provided by the scattering theory in terms of the reflection probability amplitudes, is inapplicable when strong spin-orbit coupling (SOC) is present directly at the interface. This is the precisely the case of topological-insulator/ferromagnet and heavy-metal/ferromagnet interfaces of great contemporary interest. We introduce an approach where first-principles Hamiltonian of these interfaces, obtained from noncollinear density functional theory (ncDFT) calculations, is combined with charge-conserving Floquet-nonequilibrium-Green-function formalism to compute directly the pumped spin current $I^{S_z}_L$ into semi-infinite left lead of two-terminal heterostructures Cu/X/Co/Cu or Y/Co/Cu—where X = Bi 2 Se 3 and Y = Pt or W—due to microwave-driven steadily precessing magnetization of the Co layer. This allows us to extract an effective SMC as a prefactor in $I^{S_z}_L$ versus precession cone angle θ dependence, as long as it remains the same, $I^{S_z}$ ∝ sin 2 θ , as in the case where SOC is absent. By comparing calculations where SOC in switched off versus switched on in ncDFT calculations, we find that SOC consistently reduces the pumped spin current and therefore the effective SMC.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

Chong, D. P.↗
NASA NTRS1974

Use of Green's functions in the numerical solution of two-point boundary value problems

This study investigates the use of Green's functions in the numerical solution of the two-point boundary value problem. The first part deals with the role of the Green's function in solving both linear and nonlinear second order ordinary differential equations with boundary conditions and systems of such equations. The second part describes procedures for numerical construction of Green's functions and considers briefly the conditions for their existence. Finally, there is a description of some numerical experiments using nonlinear problems for which the known existence, uniqueness or convergence theorems do not apply. Examples here include some problems in finding rendezvous orbits of the restricted three body system.

Gallaher, L. J.↗
NASA NTRS1982

Construction of solutions for some nonlinear two-point boundary value problems

Constructive existence and uniqueness results for boundary value problems associated with some simple special cases of the second order equation y'' = f(x,y,y') 0 or = x or = 1, are sought. The approach considered is to convert the differential equation and boundary conditions to an integral equation via Green's functions, and then to apply fixed point and contraction map principles to a sequence of successive approximations. The approach is tested on several applied problems. Difficulties in trying to prove general theorems are discussed.

Pennline, J. A.↗
NASA NTRS1997

Analysis of Stub Loaded Microstrip Patch Antennas

A microstrip patch antenna fed by a coaxial probe and reactively loaded by a open circuited microstrip line has been used previously to produce circular polarization and also as a building block for a series fed microstrip patch array. Rectangular and circular patch antennas loaded with a microstrip stub were previously analyzed using the generalized Thevenin theorem. In the Thevenin theorem approach, the mutual coupling between the patch current and the surface current on the stub was not taken into account. Also, the Thevenin theorem approach neglects continuity of current at the patch-stub junction. The approach in this present paper includes the coupling between the patch and stub currents as well as continuity at the patch-stub junction. The input impedance for a stub loaded microstrip patch is calculated by the general planar dielectric dyadic Green's function approach in the spectral domain, as was initiated much earlier and has been extensively expanded upon and utilized successfully throughout the literature for microstrip antenna configurations. Using the spectral domain dyadic Green s function derived earlier with the electric field integral equation (EFIE), the problem is formulated by using entire domain basis functions to represent the surface current densities on the patch, the loading stub and the attachment mode at the junction. Galerkin's procedure is used to reduce the EFIE to a matrix equation, which is then solved to obtain the amplitudes of the surface currents. These surface currents are then used for calculating the input impedance of stub loaded rectangular and circular microstrip patches. Numerical results are compared with measured results and with previous results calculated by the Thevenin's theorem approach.

Deshpande, M. D.↗
NASA NTRS1995

Analytical and phenomenological studies of rotating turbulence

A framework, which combines mathematical analysis, closure theory, and phenomenological treatment, is developed to study the spectral transfer process and reduction of dimensionality in turbulent flows that are subject to rotation. First, we outline a mathematical procedure that is particularly appropriate for problems with two disparate time scales. The approach which is based on the Green's method leads to the Poincare velocity variables and the Poincare transformation when applied to rotating turbulence. The effects of the rotation are now reflected in the modifications to the convolution of a nonlinear term. The Poincare transformed equations are used to obtain a time-dependent analog of the Taylor-Proudman theorem valid in the asymptotic limit when the non-dimensional parameter mu is identical to Omega(t) approaches infinity (Omega is the rotation rate and t is the time). The 'split' of the energy transfer in both direct and inverse directions is established. Secondly, we apply the Eddy-Damped-Quasinormal-Markovian (EDQNM) closure to the Poincare transformed Euler/Navier-Stokes equations. This closure leads to expressions for the spectral energy transfer. In particular, an unique triple velocity decorrelation time is derived with an explicit dependence on the rotation rate. This provides an important input for applying the phenomenological treatment of Zhou. In order to characterize the relative strength of rotation, another non-dimensional number, a spectral Rossby number, which is defined as the ratio of rotation and turbulence time scales, is introduced. Finally, the energy spectrum and the spectral eddy viscosity are deduced.

Mahalov, Alex↗
NASA NTRS1983

The use of a formal simulator to verify a simple real time control program

The authors present an initial and elementary investigation of the formal specification and mechanical verification of programs that interact with environments. They describe a mechanical proof that a simple, real time control program keeps a vehicle on a straightline course in a variable crosswind. To formalize the specification they define a mathematical function which models the interaction of the program and its environment. They then state and proved two theorems about this function: the simulated vehicle never gets farther than three units away from the intended course, and it comes to the course if the wind ever remains steady for at least four sampling units.

Boyer, R. S.↗
NASA NTRS1983

Investigation, Development, and Evaluation of Performance Proving for Fault-tolerant Computers

A number of methodologies for verifying systems and computer based tools that assist users in verifying their systems were developed. These tools were applied to verify in part the SIFT ultrareliable aircraft computer. Topics covered included: STP theorem prover; design verification of SIFT; high level language code verification; assembly language level verification; numerical algorithm verification; verification of flight control programs; and verification of hardware logic.

Levitt, K. N.↗
DOE OSTI2022

Kramers' degeneracy for open systems in thermal equilibrium

Kramers' degeneracy theorem underpins many interesting effects in quantum systems with time-reversal symmetry. We show that the generator of dynamics for Markovian open fermionic systems can exhibit an analogous degeneracy, protected by a combination of time-reversal symmetry and the microreversibility (detailed balance) property of systems at thermal equilibrium—the degeneracy is lifted if either condition is not met. We provide simple examples of this phenomenon and show that the degeneracy is reflected in the single-particle Green's functions. Furthermore, we show that certain experimental signatures of topological edge modes in open many-body systems can be protected by microreversibility in the same way. Our results highlight the importance of detailed balance in characterizing open topological matter.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal quasiparticle theory

The widely used thermal Hartree–Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi–Dirac distribution functions, when the grand potential is minimized. The formulas for the entropy and chemical potential are unchanged from those of Fermi–Dirac or thermal HF theory. The theory thus stipulates a finite-temperature extension of the second-order Dyson self-energy of one-particle many-body Green’s function theory and can be viewed as a second-order, diagonal, frequency-independent, thermal inverse Dyson equation. At low temperatures, the theory approaches finite-temperature MBPT of the same order, but it may outperform the latter at intermediate temperatures by including additional electron-correlation effects through orbital energies. Here, a physical meaning of these thermal orbital energies is proposed (encompassing that of thermal HF orbital energies, which has been elusive) as a finite-temperature version of Janak’s theorem.

74 ATOMIC AND MOLECULAR PHYSICS↗