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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

The Density Matrix of H20 - N2 In the Coordinate Representation: A Monte Carlo Calculation of the Far-Wing Line Shape

The far-wing line shape theory within the binary collision and quasistatic framework has been developed using the coordinate representation. Within this formalism, the main computational task is the evaluation of multidimensional integrals whose variables are the orientational angles needed to specify the initial and final positions of the system during transition processes. Using standard methods, one is able to evaluate the 7-dimensional integrations required for linear molecular systems, or the 7-dimensional integrations for more complicated asymmetric-top (or symmetric-top) molecular systems whose interaction potential contains cyclic coordinates. In order to obviate this latter restriction on the form of the interaction potential, a Monte Carlo method is used to evaluate the 9-dimensional integrations required for systems consisting of one asymmetric-top (or symmetric-top) and one linear molecule, such as H20-N2. Combined with techniques developed previously to deal with sophisticated potential models, one is able to implement realistic potentials for these systems and derive accurate, converged results for the far-wing line shapes and the corresponding absorption coefficients. Conversely, comparison of the far-wing absorption with experimental data can serve as a sensitive diagnostic tool in order to obtain detailed information on the short-range anisotropic dependence of interaction potentials.

Ma, Q.↗
NASA NTRS1995

A Stabilized Sparse-Matrix U-D Square-Root Implementation of a Large-State Extended Kalman Filter

The full nonlinear Kalman filter sequential algorithm is, in theory, well-suited to the four-dimensional data assimilation problem in large-scale atmospheric and oceanic problems. However, it was later discovered that this algorithm can be very sensitive to computer roundoff, and that results may cease to be meaningful as time advances. Implementations of a modified Kalman filter are given.

data assimilation modified Kalman filter sequentia↗
DOE OSTI2021

Copper carbon composite wire with a uniform carbon dispersion made by friction extrusion

Copper-carbon composites are a group of materials with excellent mechanical, electrical, thermal, and tribological properties. However, bulk size copper-carbon composites made by the traditional manufacturing processes, like rolling or extrusion, fall short of reaching some of these properties predicted by theory or demonstrated only by samples at centimeter scale or smaller. The two main challenges to the successful scaling-up are: 1) to uniformly disperse carbon in the metal matrix; 2) to avoid degradation due to oxidation or reaction from overheating. In this work, we first demonstrate friction extrusion as a new method to make bulk-size void-free copper-carbon composite wires with homogenized carbon dispersion. Three different carbon varieties, graphite powder, graphene nanopowder, and carbon nanotubes, were added to the copper matrix with the concentration ranging from 0.5 wt% to 15 wt%. Special tooling, processing parameters, and procedures were developed, especially for high carbon content samples. Ten-fold reductions of both copper grain size and carbon particle size were achieved and attributed to the high shear deformation. Energy dispersive X-ray spectrometry indicates the carbon powder was refined to a sub-micron level and uniformly dispersed in the copper matrix. Compared with that of pure copper, the thermal capacity of the composite wire increases by 30 % while density reduces by 29 %.

Friction extrusion, Metal matrix composite, Graphe↗
DOE OSTI2021

Causality, unitarity and symmetry in effective field theory

Sum rules in effective field theories, predicated upon causality, place restrictions on scattering amplitudes mediated by effective contact interactions. Through unitarity of the S -matrix, these imply that the size of higher dimensional corrections to transition amplitudes between different states is bounded by the strength of their contributions to elastic forward scattering processes. This places fundamental limits on the extent to which hypothetical symmetries can be broken by effective interactions. All analysis is for dimension 8 operators in the forward limit. Included is a thorough derivation of all positivity bounds for a chiral fermion in SU(2) and SU(3) global symmetry representations resembling those of the Standard Model, general bounds on flavour violation, new bounds for interactions between particles of different spin, inclusion of loops of dimension 6 operators and illustration of the resulting strengthening of positivity bounds over tree-level expectations, a catalogue of supersymmetric effective interactions up to mass dimension 8 and 4 legs and the demonstration that supersymmetry unifies the positivity theorems as well as the new bounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Particle interspacing effects on the mechanical behavior of a Fe–TiB 2 metal matrix composite using FFT-based mesoscopic field dislocation mechanics

This paper presents an application to metal matrix composites (MMCs) of an enhanced elasto-viscoplastic Fast Fourier Transform (EVP-FFT) formulation coupled with a phenomenological continuum Mesoscale Field Dislocation Mechanics (MFDM) theory. Contrary to conventional crystal plasticity, which only accounts for plastic flow and hardening induced by statistically stored dislocations (SSDs), MFDM-EVP-FFT also describes the evolution of polarized geometrically necessary dislocation (GND) density and its effect on both plastic flow and hardening. Numerical results for a Fe–TiB 2 MMC made of a ferrite matrix (α-Fe) and elastic ceramic particles (TiB 2 ) are presented. Full-field simulations are performed using synthetic periodic unit cells representative of the MMC, with single-crystalline and polycrystalline matrix, for different particle interspacing distances. A strong dependence of the predicted equivalent stress, cumulated plastic strain and GND density fields with particle interspacing distance is observed, in contrast with conventional crystal plasticity. Correlations between these mechanical fields and microstructural features, and their influence on local and global mechanical behavior are examined for the different MMC microstructures.

42 ENGINEERING↗
NASA NTRS2002

Efficient Reformulation of the Thermoelastic Higher-order Theory for Fgms

Functionally graded materials (FGMs) are characterized by spatially variable microstructures which are introduced to satisfy given performance requirements. The microstructural gradation gives rise to continuously or discretely changing material properties which complicate FGM analysis. Various techniques have been developed during the past several decades for analyzing traditional composites and many of these have been adapted for the analysis of FGMs. Most of the available techniques use the so-called uncoupled approach in order to analyze graded structures. These techniques ignore the effect of microstructural gradation by employing specific spatial material property variations that are either assumed or obtained by local homogenization. The higher-order theory for functionally graded materials (HOTFGM) is a coupled approach developed by Aboudi et al. (1999) which takes the effect of microstructural gradation into consideration and does not ignore the local-global interaction of the spatially variable inclusion phase(s). Despite its demonstrated utility, however, the original formulation of the higher-order theory is computationally intensive. Herein, an efficient reformulation of the original higher-order theory for two-dimensional elastic problems is developed and validated. The use of the local-global conductivity and local-global stiffness matrix approach is made in order to reduce the number of equations involved. In this approach, surface-averaged quantities are the primary variables which replace volume-averaged quantities employed in the original formulation. The reformulation decreases the size of the global conductivity and stiffness matrices by approximately sixty percent. Various thermal, mechanical, and combined thermomechanical problems are analyzed in order to validate the accuracy of the reformulated theory through comparison with analytical and finite-element solutions. The presented results illustrate the efficiency of the reformulation and its advantages in analyzing functionally graded materials.

Bansal, Yogesh↗
DOE OSTI2020

Machine-learning prediction for quasiparton distribution function matrix elements

There have been rapid developments in the direct calculation in lattice QCD (LQCD) of the Bjorken-x dependence of hadron structure through large-momentum effective theory (LaMET). LaMET overcomes the previous limitation of LQCD to moments (that is, integrals over Bjorken x) of hadron structure, allowing LQCD to directly provide the kinematic regions where the experimental values are least known. LaMET requires large-momentum hadron states to minimize its systematics and allow us to reach small- x reliably. This means that very fine lattice spacing to minimize lattice artifacts at order $(P_za)^n$ will become crucial for next-generation LaMET-like structure calculations. Furthermore, such calculations require operators with long Wilson-link displacements, especially in finer lattice units, increasing the communication costs relative to that of the propagator inversion. In this work, we explore whether machine-learning algorithms can make predictions of correlators to reduce the computational cost of these LQCD calculations. We consider two algorithms, gradient-boosting decision tree and linear models, applied to LaMET data, the matrix elements needed to determine the kaon and $η_s$ unpolarized parton distribution functions (PDFs), meson distribution amplitude (DA), and the nucleon gluon PDF. We find that both algorithms can reliably predict the target observables with different prediction accuracy and systematic errors. The predictions from smaller displacement z to larger ones work better than those for momentum p due to the higher correlation among the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Robust nonlinear control of vectored thrust aircraft

An interdisciplinary program in robust control for nonlinear systems with applications to a variety of engineering problems is outlined. Major emphasis will be placed on flight control, with both experimental and analytical studies. This program builds on recent new results in control theory for stability, stabilization, robust stability, robust performance, synthesis, and model reduction in a unified framework using Linear Fractional Transformations (LFT's), Linear Matrix Inequalities (LMI's), and the structured singular value micron. Most of these new advances have been accomplished by the Caltech controls group independently or in collaboration with researchers in other institutions. These recent results offer a new and remarkably unified framework for all aspects of robust control, but what is particularly important for this program is that they also have important implications for system identification and control of nonlinear systems. This combines well with Caltech's expertise in nonlinear control theory, both in geometric methods and methods for systems with constraints and saturations.

Doyle, John C.↗
DOE OSTI2022

A non-commutative Bayes' theorem

Using a diagrammatic reformulation of Bayes' theorem, we provide a necessary and sufficient condition for the existence of Bayesian inference in the setting of finite-dimensional C* -algebras. In other words, we prove an analogue of Bayes' theorem in the joint classical and quantum context. Our analogue is justified by recent advances in categorical probability theory, which have provided an abstract formulation of the classical Bayes' theorem. In the process, we further develop non-commutative almost everywhere equivalence and illustrate its important role in non-commutative Bayesian inversion. The construction of such Bayesian inverses, when they exist, involves solving a positive semidefinite matrix completion problem for the Choi matrix. This gives a solution to the open problem of constructing Bayesian inversion for completely positive unital maps acting on density matrices that do not have full support. In conclusion, we illustrate how the procedure works for several examples relevant to quantum information theory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Scaling similarities and quasinormal modes of D0 black hole solutions

We study the gravity solution dual to the D0 brane quantum mechanics, or BFSS matrix model, in the ’t Hooft limit. The classical physics described by this gravity solution is invariant under a scaling transformation, which changes the action with a specific critical exponent, sometimes called the hyperscaling violating exponent. We present an argument for this critical exponent from the matrix model side, which leads to an explanation for the peculiar temperature dependence of the entropy in this theory, S ∝ T 9/5 . We also present a similar argument for all other Dp-brane geometries. We then compute the black hole quasinormal modes. This involves perturbing the finite temperature geometry. These perturbations can be easily obtained by a mathematical trick where we view the solution as the dimensional reduction of an Ad S2+9/5 × S 8 geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal mean-field theories

Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi–Dirac theory; thermal Hartree–Fock (HF) theory; two modifications of the thermal single-determinant and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Furthermore, thermal full-configuration-interaction theory is used as the benchmark.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Gauge-fixing quantum density operators at scale

We provide a theory, algorithms, and simulations of nonequilibrium quantum systems using a one-dimensional (1D) completely positive (CP), matrix-product (MP) density-operator (𝜌) representation. By generalizing the matrix product state's orthogonality center, to additionally store positive classical mixture correlations, the MP⁢𝜌 factorization naturally emerges. In this setting, we analytically and numerically examine the virtual gauge freedoms associated with the representation of quantum density operators. Based on this perspective, we simplify algorithms in certain limits to speed up the integration of the canonical-form master-equation dynamics. This enables us to quickly evolve under the dynamics of two-body quantum channels without resorting to optimization-based methods. In addition to this technical advance, we also scale up numerical examples and discuss implications for accurately modeling hardware architectures and predicting their performance in the near term. This includes an example of the quantum to classical transition of informationally leaky, i.e., decohering, qubits. In this setting, because of loss from environmental interactions, nonlocal complex coherence correlations are converted into global incoherent classical statistical mixture correlations. Lastly, the representation of both global and local correlations is discussed. We expect this work to have applications in additional nonequilibrium settings, beyond qubit engineering.

Gangapuram, Amit Jamadagni [Oak Ridge National Lab↗
DOE OSTI2025

Size-dependent attraction of Cu solutes to clusters formed at Ag grain boundaries

We report a size-dependent solute clustering mechanism at grain boundaries in a sputtered ultrafine-grained Ag-Cu alloy, where large Cu clusters form despite weak individual solute-solute interactions. X-ray diffraction confirms limited Cu solubility in the Ag matrix, while scanning transmission electron microscopy reveals Cu clustering at both ordinary GBs and GB junctions. Density functional theory calculations show that 12-atom Cu clusters are energetically preferred, while smaller three-atom clusters are significantly less stable. Additional calculations demonstrate a marked increase in solute-cluster attraction energy with cluster size. As a result, these findings point to a previously unrecognized pathway for grain-boundary solute clustering in immiscible systems, driven by collective solute-cluster interactions, with implications for segregation behavior and stability in nanocrystalline and ultrafine-grained alloys.

Alloys↗
DOE OSTI2025

Ab Initio Design of High-Entropy Thermal/ Environmental Barrier Coatings

Next generation thermal/environmental barrier coatings (TEBC) require carefully balancing various properties including phase stability, thermal conductivity, coefficient of thermal expansion (CTE), mechanical properties, and resistance against hot corrosion and water vapor recession. This work mainly focuses on rapid design of cost-effective high entropy rare-earth disilicates and aluminum garnets to protect SiC-based ceramic matrix composites and nickel-based superalloys in the hot section of gas turbine engines using density functional theory methods. Our calculations identify several low-cost high entropy TEBC exhibiting ultralow thermal conductivity at 1500 K and desirable CTE while maintaining good mechanical properties, including Er1/2Y3/4Yb3/4Si2O7, Gd1/4Er1/4Y3/4Yb3/4Si2O7, Eu1/4Er1/4Y3/4Yb3/4Si2O7, and (Y1/4Gd1/4Er1/4Yb1/4)3Al5O12. This work also aims to gain fundamental understanding of oxygen diffusion in model disilicates. Minimizing oxidizer (such as water vapor and oxygen) permeability through the EBC layer can significantly decrease the growth rate of thermally grown oxide and extend the service life of the coating system. Oxygen diffusion mechanisms including formation energy of defects under varying oxygen conditions and defect migration energy barriers will be presented.

coefficient of thermal expansion↗
NASA NTRS1978

The coupled states approximation for scattering of two diatoms

The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

Heil, T. G.↗
NASA NTRS1981

The dynamics and control of large flexible space structures-IV

The effects of solar radiation pressure as the main environmental disturbance torque were incorporated into the model of the rigid orbiting shallow shell and computer simulation results indicate that within the linear range the rigid modal amplitudes are excited in proportion to the area to mass ratio. The effect of higher order terms in the gravity-gradient torque expressions previously neglected was evaluated and found to be negligible for the size structures under consideration. A graph theory approach was employed for calculating the eigenvalues of a large flexible system by reducing the system (stiffness) matrix to lower ordered submatrices. The related reachability matrix and term rank concepts are used to verify controllability and can be more effective than the alternate numerical rank tests. Control laws were developed for the shape and orientation control of the orbiting flexible shallow shell and numerical results presented.

Bainum, P. M.↗
NASA NTRS1982

Calculation of exact vibration modes for plane grillages by the dynamic stiffness method

A dynamic stiffness method is developed for the calculation of the exact modal parameters for plane grillages which consist of straight and uniform beams with coincident elastic and inertial axes. Elementary bending-torsion beam theory is utilized, and bending translation is restricted to one direction. The exact bending-torsion dynamic stiffness matrix is obtained for a straight and uniform beam element with coincident elastic and inertial axes. The element stiffness matrices are assembled using the standard procedure of the static stiffness method to form the dynamic stiffness matrix of the complete grillage. The exact natural frequencies, mode shapes, and generalized masses of the grillage are then calculated by solving a nonlinear eigenvalue problem based on the dynamic stiffness matrix. The exact modal solutions for an example grillage are calculated and compared with the approximate solutions obtained by using the finite element method.

Hallauer, W. L., Jr.↗